92
Cp*2-UCO-OR - doublet 
U       4.49399      9.50659      7.28662
O       4.81386      7.94218      8.73180
C       4.59621      5.74653      9.70122
C       6.19015      7.37925     10.63576
C       6.66795      8.36619      5.98045
C       5.19885      7.04682      9.67443
O       2.04035      8.07810      5.24052
C       6.57699      6.39346     11.55653
H       7.33933      6.63851     12.29145
C       7.03218      9.72612      6.20392
C       5.04197      4.83014     10.65149
H       4.59928      3.84094     10.67871
C       6.22078     10.54411      5.35500
C       3.46830      5.32403      8.73961
C       5.63742      8.34020      4.99892
C       2.89249     10.78138      9.13301
C       5.35750      9.69354      4.61644
C       6.49868     11.99310      5.08034
H       5.67068     12.48636      4.56832
H       7.38077     12.09072      4.43221
H       6.71480     12.56278      5.99020
C       5.15938      7.12223      4.26096
H       5.17535      6.22541      4.88424
H       5.81074      6.92787      3.39812
H       4.14283      7.23798      3.87803
C       6.03731      5.11869     11.58504
C       6.50056      4.08156     12.57373
H       7.08239      3.29070     12.08412
H       5.65499      3.59478     13.07227
H       7.13483      4.52273     13.34837
C       3.27335     12.04376      7.23920
C       4.47679     10.10841      3.47448
H       3.59302      9.47187      3.38251
H       5.02100     10.05221      2.52169
H       4.12946     11.13985      3.58334
C       6.51632      9.83643      9.82771
H       6.77433      9.55442      8.80233
H       7.07787     10.74855     10.05760
H       5.45269     10.07613      9.89884
C       2.21731     11.13898      6.95122
C       6.59054      9.28445     12.22906
H       5.51353      9.43478     12.35419
H       7.09191     10.24729     12.38597
H       6.92246      8.60594     13.01910
C       7.36598      7.16952      6.55855
H       7.64776      7.31759      7.60518
H       8.28455      6.94467      6.00042
H       6.73690      6.27756      6.52392
C       8.43335      8.53838     10.69135
H       8.82772      7.85579     11.44844
H       8.95301      9.49684     10.80787
H       8.69519      8.12655      9.71128
C       1.98293     10.34959      8.12216
C       2.25849      6.25936      8.90785
H       1.86902      6.20080      9.93057
H       1.45428      5.97040      8.22151
H       2.52412      7.29505      8.69909
C       0.78215      9.47584      8.34872
H       0.55586      8.83662      7.49083
H      -0.10694     10.09413      8.53523
H       0.91080      8.82767      9.21825
C       6.90747      8.73693     10.81969
C       8.27430     10.21128      6.89766
H       8.11748     11.13597      7.46353
H       9.05953     10.42264      6.15887
H       8.67978      9.46687      7.58733
C       3.96888      5.34301      7.28574
H       4.33098      6.33249      7.00585
H       3.15946      5.07156      6.59839
H       4.78399      4.62246      7.15243
C       3.69352     11.82746      8.58463
C       2.96001      3.89698      9.01176
H       3.74045      3.14136      8.87197
H       2.15648      3.66959      8.30326
H       2.54767      3.78833     10.02053
C       2.86920      8.54004      5.92347
C       4.65678     12.71779      9.31838
H       5.60182     12.85421      8.77936
H       4.90060     12.33426     10.31155
H       4.22566     13.71785      9.45665
C       2.85892     10.31772     10.56288
H       1.91072     10.59967     11.03784
H       3.65621     10.77332     11.15607
H       2.95888      9.23129     10.65796
C       1.30927     11.22777      5.75959
H       0.55037     12.00656      5.91725
H       0.78046     10.29144      5.57094
H       1.85207     11.48671      4.84586
C       3.64606     13.22961      6.40028
H       3.55196     13.02547      5.33019
H       4.66617     13.57330      6.58725
H       2.97854     14.07463      6.62056
92
Cp*2-UCO-OR - quar. 
U       4.54730      9.50091      7.30270
O       4.83676      7.90013      8.74059
C       4.58297      5.73049      9.75157
C       6.17569      7.36537     10.67963
C       6.67086      8.42216      5.90384
C       5.19752      7.02518      9.70753
O       2.06967      7.95425      5.33373
C       6.52096      6.40204     11.64007
H       7.27246      6.65483     12.38364
C       7.03766      9.78085      6.13822
C       4.98584      4.83611     10.74058
H       4.52958      3.85336     10.78114
C       6.21481     10.61225      5.31678
C       3.49008      5.29374      8.75689
C       5.61763      8.41504      4.94747
C       2.87989     10.74194      9.12884
C       5.33035      9.77561      4.59259
C       6.49328     12.06365      5.05999
H       5.66356     12.56445      4.55859
H       7.37294     12.16926      4.40965
H       6.71432     12.62170      5.97595
C       5.13117      7.20635      4.19897
H       5.08607      6.31415      4.82851
H       5.81253      6.97977      3.36781
H       4.13831      7.35499      3.76768
C       5.95611      5.13912     11.69606
C       6.36651      4.12915     12.73516
H       6.87652      3.26968     12.28294
H       5.50013      3.73648     13.27973
H       7.04922      4.56683     13.46957
C       3.28474     12.01834      7.24355
C       4.41692     10.20877      3.48318
H       3.51342      9.59533      3.42345
H       4.91963     10.13740      2.50895
H       4.09960     11.24865      3.60280
C       6.57818      9.78651      9.79670
H       6.83670      9.46253      8.78362
H       7.16455     10.68899     10.00153
H       5.52172     10.06307      9.85949
C       2.22754     11.12214      6.94561
C       6.63550      9.31087     12.21458
H       5.56394      9.49823     12.33659
H       7.16708     10.26216     12.33842
H       6.94828      8.64986     13.02678
C       7.39726      7.21590      6.42611
H       7.75189      7.35593      7.45168
H       8.27541      6.98671      5.80738
H       6.76161      6.32750      6.42931
C       8.45062      8.45621     10.69882
H       8.82146      7.77476     11.46868
H       9.00239      9.39887     10.79649
H       8.69568      8.01662      9.72631
C       1.97447     10.33325      8.11454
C       2.27400      6.22927      8.87202
H       1.84148      6.16927      9.87710
H       1.49842      5.94188      8.15257
H       2.55040      7.26587      8.68134
C       0.77424      9.45484      8.32240
H       0.54937      8.82732      7.45529
H      -0.11616     10.07009      8.51186
H       0.89791      8.79499      9.18396
C       6.93202      8.70650     10.82421
C       8.28510     10.25765      6.82942
H       8.12904     11.16920      7.41682
H       9.06219     10.49005      6.08843
H       8.70233      9.50095      7.49877
C       4.04627      5.29441      7.32232
H       4.43220      6.27704      7.04986
H       3.26288      5.01983      6.60624
H       4.86078      4.56725      7.22879
C       3.70514     11.77911      8.58788
C       2.97444      3.86925      9.02727
H       3.76273      3.11496      8.93179
H       2.20141      3.62841      8.28962
H       2.52117      3.77371     10.01962
C       2.89207      8.44025      5.98935
C       4.65585     12.66834      9.34132
H       5.60235     12.82343      8.80971
H       4.89957     12.27072     10.32938
H       4.21555     13.66217      9.49598
C       2.84358     10.26506     10.55431
H       1.91073     10.57260     11.04372
H       3.66170     10.68784     11.14360
H       2.91137      9.17536     10.63704
C       1.33372     11.20463      5.74248
H       0.56384     11.97500      5.88747
H       0.81331     10.26383      5.54775
H       1.88539     11.46878      4.83567
C       3.64837     13.22486      6.43058
H       3.54476     13.04809      5.35649
H       4.66941     13.56625      6.61599
H       2.98211     14.06348      6.67857
92
Cp*2-UCO-OR - sext.
U       4.31052      9.51154      7.24361
O       4.95782      7.97973      8.76433
C       4.71602      5.78728      9.72587
C       6.30920      7.42427     10.67856
C       6.60583      8.20682      5.86573
C       5.31754      7.10055      9.69654
O       1.81801      7.91503      5.38295
C       6.71712      6.42394     11.56872
H       7.48026      6.66152     12.30553
C       7.08012      9.56428      6.17063
C       5.18424      4.85936     10.64965
H       4.74933      3.86637     10.66902
C       6.31176     10.49005      5.43182
C       3.56379      5.38080      8.78840
C       5.60030      8.30621      4.91088
C       2.67982     10.78275      9.07177
C       5.41700      9.72512      4.61462
C       6.66370     11.93625      5.24130
H       5.82638     12.51516      4.84900
H       7.49671     12.04593      4.53291
H       6.97764     12.40995      6.17678
C       4.98478      7.19650      4.11430
H       5.05486      6.23964      4.63565
H       5.50137      7.08530      3.15111
H       3.92835      7.37503      3.90270
C       6.19491      5.13885     11.57263
C       6.68649      4.08598     12.52842
H       7.29761      3.33165     12.01629
H       5.85460      3.55328     13.00256
H       7.30118      4.52078     13.32221
C       3.16914     12.05462      7.20064
C       4.58239     10.24299      3.49597
H       3.63029      9.70910      3.42845
H       5.10154     10.10501      2.53509
H       4.37491     11.31023      3.60206
C       6.55374      9.92204      9.96317
H       6.79787      9.69577      8.92359
H       7.08104     10.84268     10.24004
H       5.48234     10.11364     10.04283
C       2.08489     11.20123      6.87760
C       6.66214      9.27967     12.33757
H       5.58208      9.40272     12.46849
H       7.14130     10.24762     12.52871
H       7.00982      8.58051     13.10261
C       7.25626      6.97227      6.39713
H       7.24554      6.94444      7.49248
H       8.30573      6.92018      6.07831
H       6.75748      6.07013      6.03968
C       8.51795      8.64491     10.76641
H       8.93668      7.95501     11.50406
H       9.01052      9.61485     10.90434
H       8.78594      8.26448      9.77534
C       1.78269     10.40810      8.03494
C       2.36182      6.31964      9.00018
H       2.00233      6.25023     10.03322
H       1.53941      6.04052      8.33222
H       2.62089      7.35757      8.78870
C       0.56482      9.54837      8.20790
H       0.29756      9.01676      7.29118
H      -0.30068     10.16195      8.49617
H       0.70312      8.79977      8.99259
C       6.98759      8.79568     10.90633
C       8.35887      9.86990      6.87547
H       8.33699     10.84561      7.36964
H       9.18692      9.90099      6.15126
H       8.61475      9.11256      7.61951
C       4.02572      5.40454      7.32103
H       4.39724      6.38928      7.03681
H       3.19255      5.15293      6.65551
H       4.82454      4.67048      7.16328
C       3.54197     11.80021      8.56002
C       3.05351      3.95429      9.06182
H       3.82420      3.19437      8.89234
H       2.22834      3.73944      8.37474
H       2.66967      3.83867     10.08109
C       2.66386      8.43573      6.02133
C       4.49543     12.65945      9.34074
H       5.46636     12.77897      8.84398
H       4.68771     12.26163     10.33957
H       4.08499     13.66983      9.47161
C       2.60466     10.29592     10.49200
H       1.71408     10.69333     10.99651
H       3.47029     10.61474     11.07926
H       2.55315      9.20441     10.55922
C       1.24165     11.29024      5.64038
H       0.42772     12.01665      5.77605
H       0.78500     10.33164      5.38297
H       1.82355     11.61927      4.77410
C       3.62146     13.23537      6.39254
H       3.56652     13.04565      5.31583
H       4.64732     13.53196      6.62817
H       2.98493     14.11035      6.58875
92
Cp*2-UOC-OR - quar. 
C       3.71711     11.84359      8.59727
C       2.90840     10.80485      9.15313
C       2.00579     10.36979      8.14457
C       2.24648     11.14209      6.96814
C       3.29186     12.05896      7.25125
C       2.87567     10.35053     10.58621
C       3.64376     13.25329      6.41557
C       1.37366     11.16456      5.74733
C       0.82546      9.47058      8.37334
C       4.67666     12.73745      9.33415
U       4.57679      9.53583      7.32360
O       2.77047      8.20615      6.00760
C       1.96974      7.58915      5.46813
O       4.77173      7.84395      8.70993
C       5.15014      6.98979      9.68474
C       4.55417      5.68640      9.75022
C       4.96344      4.81090     10.75295
C       5.92903      5.13924     11.70484
C       6.48297      6.40587     11.62593
C       6.12896      7.35052     10.65003
C       3.47543      5.22293      8.75366
C       2.98043      3.79276      9.03001
C       6.88122      8.69636     10.76883
C       8.40007      8.44902     10.63960
C       6.34725      4.15163     12.76223
C       2.24484      6.14123      8.85495
C       4.04909      5.22171      7.32545
C       6.52136      9.76038      9.72527
C       6.59130      9.32489     12.14986
C       7.08526      9.80504      6.13991
C       6.70559      8.45267      5.89336
C       5.64360      8.46704      4.94610
C       5.36023      9.82834      4.61271
C       6.25940     10.65203      5.34096
C       7.42480      7.23146      6.39060
C       8.33703     10.26249      6.83717
C       6.54231     12.10636      5.10360
C       5.11746      7.26767      4.21086
C       4.42965     10.27991      3.52459
H       7.23390      6.67639     12.36396
H       4.51767      3.82371     10.80744
H       5.71674     12.61428      4.60222
H       7.42751     12.22105      4.46223
H       6.75495     12.65400      6.02814
H       5.00301      6.38972      4.85319
H       5.80496      6.98259      3.40321
H       4.15022      7.46312      3.73874
H       6.85211      3.28139     12.32506
H       5.48541      3.77240     13.32354
H       7.03697      4.60457     13.48068
H       3.50525      9.69362      3.49325
H       4.89717     10.18543      2.53477
H       4.14505     11.32938      3.64312
H       6.78344      9.41970      8.71596
H       7.10983     10.66546      9.91035
H       5.46568     10.04438      9.79975
H       5.51995      9.50938     12.27638
H       7.12008     10.28012     12.25370
H       6.91306      8.67896     12.97057
H       7.77548      7.34380      7.42116
H       8.30555      7.01136      5.77192
H       6.78498      6.34582      6.36916
H       8.77534      7.78134     11.41917
H       8.95013      9.39441     10.71914
H       8.64160      7.99333      9.67375
H       1.79971      6.06942      9.85348
H       1.48002      5.84509      8.12644
H       2.51205      7.18263      8.67999
H       0.59945      8.82608      7.51763
H      -0.07910     10.06549      8.56061
H       0.96897      8.82367      9.24202
H       8.19126     11.17497      7.42630
H       9.12318     10.48560      6.10282
H       8.73949      9.49863      7.50810
H       4.44017      6.20387      7.05914
H       3.27765      4.93648      6.59942
H       4.86744      4.49766      7.24572
H       3.78233      3.05133      8.94910
H       2.21839      3.53225      8.28730
H       2.51943      3.69811     10.01879
H       5.60470     12.91178      8.77609
H       4.95642     12.32920     10.30880
H       4.23118     13.72416      9.51782
H       1.94006     10.65630     11.07200
H       3.68894     10.79179     11.16913
H       2.95375      9.26264     10.68727
H       0.58501     11.92374      5.84286
H       0.86531     10.20926      5.58452
H       1.93477     11.40008      4.83806
H       3.55350     13.05221      5.34431
H       4.65813     13.61364      6.60242
H       2.96345     14.08779      6.63867
92
Cp*2-UCO-OR - pseudo : large core 
U       4.56669      9.52357      7.29585
O       4.84412      7.80279      8.78522
C       4.56974      5.64303      9.78754
C       6.13937      7.27582     10.75212
C       6.79261      8.46090      5.77221
C       5.18294      6.94224      9.75086
O       1.81180      7.65065      5.24743
C       6.44233      6.31778     11.73180
H       7.17341      6.56843     12.49685
C       7.15940      9.81071      6.03874
C       4.92833      4.75220     10.79522
H       4.46654      3.77089     10.82545
C       6.31478     10.66519      5.26347
C       3.52153      5.21348      8.74328
C       5.72113      8.47747      4.83210
C       2.88504     10.93474      9.17133
C       5.42357      9.84395      4.52064
C       6.55212     12.13467      5.06691
H       5.70936     12.62462      4.57509
H       7.43402     12.29973      4.43246
H       6.74057     12.66584      6.00688
C       5.20925      7.27318      4.09056
H       5.07808      6.40075      4.73831
H       5.91600      6.97828      3.30334
H       4.25282      7.46411      3.59482
C       5.86402      5.05960     11.78425
C       6.22537      4.06094     12.85262
H       6.68893      3.16173     12.42817
H       5.34308      3.72997     13.41365
H       6.93237      4.48556     13.57190
C       3.15785     12.10136      7.19473
C       4.48152     10.31518      3.44869
H       3.65432      9.61660      3.28688
H       4.99504     10.42421      2.48378
H       4.04104     11.28868      3.68610
C       6.62398      9.69360      9.85410
H       6.89371      9.35471      8.84850
H       7.24207     10.57291     10.07038
H       5.57801     10.01429      9.89942
C       2.11390     11.15491      7.00540
C       6.61189      9.23308     12.27478
H       5.54328      9.44965     12.37229
H       7.16572     10.17157     12.40135
H       6.88977      8.57229     13.09972
C       7.51706      7.23761      6.25599
H       7.90335      7.35811      7.27274
H       8.37401      7.00213      5.61020
H       6.86955      6.35706      6.26678
C       8.43444      8.31839     10.80156
H       8.77115      7.62418     11.57568
H       9.00985      9.24570     10.91285
H       8.68508      7.87467      9.83210
C       1.94165     10.43753      8.23283
C       2.30005      6.14775      8.81245
H       1.81352      6.06644      9.79064
H       1.56018      5.87846      8.04815
H       2.59531      7.18852      8.67298
C       0.79939      9.52076      8.56666
H       0.47505      8.91273      7.71636
H      -0.07652     10.09908      8.89170
H       1.04969      8.83647      9.38136
C       6.91971      8.60561     10.89718
C       8.38692     10.26895      6.77468
H       8.21513     11.17331      7.36894
H       9.19251     10.50654      6.06639
H       8.77454      9.50058      7.44906
C       4.14125      5.23036      7.33350
H       4.55142      6.21447      7.09995
H       3.39178      4.96318      6.57767
H       4.95745      4.50270      7.26693
C       3.64977     11.95933      8.52729
C       2.99739      3.78592      8.97502
H       3.79342      3.03662      8.91064
H       2.25835      3.54636      8.20224
H       2.50233      3.68056      9.94610
C       2.62570      8.14191      5.86815
C       4.63106     12.88665      9.18954
H       5.41210     13.22407      8.49948
H       5.13120     12.42288     10.04487
H       4.13030     13.78910      9.56552
C       2.93353     10.55401     10.62454
H       2.06216     10.94961     11.16300
H       3.81959     10.95842     11.12193
H       2.94115      9.46901     10.77427
C       1.17462     11.13616      5.83161
H       0.45707     11.96570      5.89359
H       0.58431     10.21627      5.78753
H       1.69417     11.24175      4.87300
C       3.46608     13.23617      6.26331
H       3.37292     12.94948      5.21124
H       4.47235     13.63619      6.40893
H       2.76581     14.06767      6.42568
146
R-U-CO-U-R complex quint.
C       3.39747      0.55285     11.20668
O       3.93640      1.43620     11.91318
U       4.84510      3.19857     13.11654
U       2.34633     -1.16491     10.03007
C       1.29071     -1.48295      7.43358
C       2.56391     -0.87304      7.22197
C       2.50081      0.45768      7.71829
C       1.19162      0.66913      8.24649
C       0.44640     -0.52470      8.06074
O       0.50600     -1.43737     11.13869
C      -0.56341     -1.71484     11.90610
C      -1.50726     -2.70063     11.54854
C      -2.58774     -2.94696     12.40386
C      -2.77985     -2.25348     13.59517
C      -1.84258     -1.26696     13.92022
C      -0.74942     -0.98487     13.10607
C      -1.40513     -3.48338     10.26824
C      -3.94107     -2.55474     14.50620
C       0.22831      0.08995     13.47770
C       3.67496     -1.38333      6.35209
C       0.83485     -2.79958      6.87123
C      -1.02829     -0.64900      8.30665
C       0.57966      1.95752      8.71212
C       3.55998      1.48926      7.45427
C       4.21424      2.54995     15.75605
C       4.78461      1.37206     15.19288
C       6.15705      1.63191     14.92556
C       6.43652      2.96776     15.34163
C       5.24082      3.53135     15.86891
O       6.69060      3.36074     12.11590
C       7.80923      3.45213     11.35302
C       8.77654      4.44737     11.58200
C       9.90822      4.47765     10.75813
C      10.11172      3.56645      9.72546
C       9.12403      2.59837      9.51399
C       7.97849      2.52533     10.30104
C       2.83010      2.62047     16.33335
C       4.06366      0.06219     15.07733
C       7.20012      0.66598     14.44170
C       7.81351      3.55422     15.43720
C       5.16686      4.80588     16.65627
C       8.63743      5.48168     12.66550
C      11.35097      3.60919      8.87068
C       6.92684      1.48925     10.04239
C       2.57586      4.42285     12.24160
C       3.57934      4.65777     11.25468
C       4.51040      5.59305     11.78248
C       4.10420      5.91942     13.10559
C       2.89674      5.20988     13.38335
C       1.32510      3.61910     12.04557
C       3.58967      4.11757      9.85977
C       5.60691      6.25542     11.00283
C       4.70125      7.01566     13.94121
C       1.97265      5.47343     14.53546
C       4.50039     -2.38849     11.27999
C       4.64364     -2.77997      9.91619
C       3.58978     -3.68295      9.60599
C       2.77981     -3.82736     10.77067
C       3.34048     -3.03178     11.80320
C       5.82817     -2.45849      9.05171
C       3.50503     -4.56663      8.39690
C       1.67417     -4.82235     10.96101
C       2.88071     -3.04417     13.23137
C       5.56311     -1.70190     12.08157
H      -3.30602     -3.71361     12.11474
H       1.67448     -3.39230      6.50279
H       0.15605     -2.64222      6.02248
H       0.29213     -3.41582      7.59633
H       3.21600      2.49025      7.71845
H       3.81009      1.50987      6.38544
H       4.49409      1.30629      7.99575
H       0.00627      1.83143      9.63669
H      -0.11942      2.34796      7.95925
H       1.32774      2.73154      8.88989
H      -1.40805     -4.56216     10.45934
H      -0.49216     -3.23715      9.72582
H      -2.25550     -3.27017      9.61031
H       5.68416     -2.80697      8.02669
H       6.73832     -2.94242      9.43123
H       6.03599     -1.38325      9.00710
H      -1.96737     -0.69475     14.83883
H       0.92201     -4.46469     11.66932
H       2.07092     -5.76746     11.35781
H       1.16241     -5.06092     10.02458
H       2.47545     -4.83695      8.14904
H       4.04365     -5.50701      8.57887
H       3.95335     -4.11159      7.51059
H       4.66339     -1.12255      6.74083
H       3.60589     -0.94949      5.34392
H       3.64302     -2.46829      6.22967
H       6.24307     -1.13728     11.44004
H       6.17114     -2.43759     12.62779
H       5.14875     -1.00749     12.81266
H      -4.45941     -1.64003     14.81543
H      -3.61483     -3.06315     15.42231
H      -4.67377     -3.20267     14.01603
H      -1.39716     -1.63768      8.02581
H      -1.57969      0.08478      7.70380
H      -1.30067     -0.48181      9.35379
H       1.23636     -0.31551     13.61446
H      -0.07397      0.58646     14.40481
H       0.30912      0.84348     12.68769
H       1.79271     -2.95875     13.31659
H       3.32252     -2.22703     13.80362
H       3.17060     -3.98028     13.72854
H      10.65307      5.25169     10.93712
H       4.15815      5.22519     16.67792
H       5.45905      4.62370     17.69916
H       5.83876      5.57573     16.26794
H       3.44722     -0.01722     14.17554
H       4.76814     -0.77341     15.06931
H       3.39879     -0.08521     15.93522
H       7.73222      1.03693     13.55900
H       7.95448      0.49199     15.21949
H       6.76931     -0.30226     14.18236
H       7.64679      5.45720     13.12032
H       9.37379      5.32663     13.46215
H       8.80480      6.48712     12.26439
H       2.50572      5.78233     15.43786
H       1.27946      6.28671     14.28195
H       1.36143      4.60453     14.79100
H       9.24549      1.87827      8.70657
H       6.21682      5.54395     10.43890
H       5.18180      6.96487     10.28115
H       6.27875      6.82144     11.65150
H       4.41400      7.99888     13.54580
H       4.35861      6.97486     14.97680
H       5.79627      6.99035     13.95450
H       2.06170      2.26812     15.63627
H       2.75532      1.98708     17.22751
H       2.56488      3.63503     16.63558
H       0.86539      3.34134     12.99817
H       0.57595      4.19209     11.48344
H       1.51181      2.69702     11.48852
H      12.02873      2.77985      9.10758
H      11.10725      3.53009      7.80573
H      11.90684      4.53952      9.01874
H       7.79829      4.64636     15.47986
H       8.31392      3.20504     16.35080
H       8.44153      3.26144     14.59182
H       5.96001      1.94152      9.79689
H       7.21785      0.83927      9.21314
H       6.75317      0.86310     10.92260
H       3.29134      3.06722      9.83470
H       2.89686      4.67400      9.21385
H       4.58201      4.19212      9.40651
146
R-U-CO-U-R complex trip.
C       3.38138      0.56490     11.21836
O       3.89832      1.49536     11.92744
U       4.77359      3.21839     13.10143
U       2.42281     -1.22542     10.04712
C       1.30423     -1.55099      7.45654
C       2.58262     -0.96050      7.23163
C       2.55532      0.36669      7.74646
C       1.26256      0.59420      8.29857
C       0.49328     -0.58790      8.11508
O       0.62908     -1.52696     11.16445
C      -0.47613     -1.67182     11.92660
C      -1.49391     -2.58700     11.59000
C      -2.61775     -2.68051     12.42001
C      -2.77503     -1.90648     13.56553
C      -1.75134     -1.00532     13.87683
C      -0.61228     -0.87422     13.08788
C      -1.42148     -3.46476     10.37060
C      -3.99086     -2.03569     14.44528
C       0.47094      0.09193     13.46258
C       3.66891     -1.47650      6.33446
C       0.81316     -2.85635      6.89901
C      -0.98018     -0.68650      8.37918
C       0.67892      1.88797      8.78079
C       3.63385      1.37798      7.49077
C       4.19118      2.44815     15.71894
C       4.82607      1.32710     15.11319
C       6.18033      1.67315     14.85428
C       6.38773      3.00396     15.32596
C       5.16366      3.47898     15.87272
O       6.61008      3.41662     12.08332
C       7.74184      3.48081     11.34032
C       8.71718      4.46918     11.56603
C       9.86446      4.46882     10.76291
C      10.07638      3.53391      9.75374
C       9.08234      2.57107      9.54600
C       7.92235      2.52770     10.31320
C       2.80014      2.43245     16.28429
C       4.18591     -0.01567     14.92764
C       7.26577      0.77078     14.34192
C       7.72701      3.66651     15.45203
C       5.02491      4.70828     16.72043
C       8.57165      5.52665     12.62627
C      11.32996      3.54600      8.91896
C       6.86542      1.49471     10.06417
C       2.50066      4.46982     12.27166
C       3.50517      4.75044     11.29934
C       4.42585      5.67308     11.86618
C       4.01054      5.94670     13.19829
C       2.80988      5.21470     13.44426
C       1.26073      3.65973     12.03831
C       3.53108      4.25089      9.88860
C       5.52274      6.37086     11.11759
C       4.59521      7.01448     14.07828
C       1.88211      5.41349     14.60655
C       4.59789     -2.51448     11.19392
C       4.68654     -2.89449      9.82509
C       3.59901     -3.77001      9.53560
C       2.81815     -3.89518     10.71678
C       3.43381     -3.12087     11.74206
C       5.85906     -2.60612      8.93138
C       3.47222     -4.65559      8.33172
C       1.68879     -4.85718     10.93376
C       3.01280     -3.12822     13.18204
C       5.67871     -1.81531     11.95836
H      -3.39879     -3.38934     12.14754
H       1.62733     -3.44079      6.46618
H       0.08104     -2.68384      6.09920
H       0.31901     -3.48723      7.64631
H       3.40005      2.33973      7.94725
H       3.74785      1.55239      6.41198
H       4.61421      1.06610      7.86619
H       0.06659      1.75409      9.67862
H       0.02417      2.32549      8.01380
H       1.44681      2.62634      9.01154
H      -1.40196     -4.52513     10.64679
H      -0.52905     -3.25462      9.78191
H      -2.29671     -3.31476      9.72887
H       5.68262     -2.95178      7.91071
H       6.76115     -3.11723      9.29304
H       6.10294     -1.53855      8.87967
H      -1.84183     -0.38143     14.76500
H       0.96204     -4.47427     11.65512
H       2.06475     -5.81251     11.32586
H       1.15124     -5.08160     10.00834
H       2.43441     -4.92059      8.11567
H       4.01118     -5.59825      8.50056
H       3.89613     -4.20728      7.43036
H       4.66827     -1.22928      6.70341
H       3.58213     -1.02834      5.33444
H       3.62205     -2.55929      6.20019
H       6.34719     -1.26738     11.29048
H       6.29446     -2.53894     12.51145
H       5.27460     -1.10150     12.67623
H      -4.44887     -1.06030     14.64510
H      -3.73946     -2.47689     15.41771
H      -4.75139     -2.67174     13.98307
H      -1.36852     -1.67206      8.11451
H      -1.52474      0.04959      7.77308
H      -1.24039     -0.50001      9.42598
H       1.39063     -0.43349     13.74143
H       0.16157      0.70924     14.31140
H       0.73625      0.74847     12.62860
H       1.92671     -3.05334     13.29505
H       3.46226     -2.30355     13.73693
H       3.32464     -4.05905     13.67573
H      10.61582      5.23692     10.94068
H       3.99962      5.08475     16.74870
H       5.31084      4.48598     17.75743
H       5.67001      5.52243     16.38080
H       3.67795     -0.11841     13.96275
H       4.93033     -0.81392     14.99771
H       3.44164     -0.19862     15.70953
H       7.92004      1.27902     13.62680
H       7.90121      0.42158     15.16666
H       6.86187     -0.11372     13.84589
H       7.59236      5.48508     13.10306
H       9.33059      5.41294     13.40860
H       8.69978      6.52641     12.19707
H       2.40901      5.71487     15.51504
H       1.15879      6.20849     14.38054
H       1.30319      4.51633     14.84027
H       9.21178      1.83027      8.75861
H       6.17165      5.67975     10.57167
H       5.09754      7.06897     10.38515
H       6.15698      6.95586     11.78696
H       4.29314      8.01032     13.72768
H       4.25723      6.92361     15.11218
H       5.69056      7.00359     14.08721
H       2.05220      2.08731     15.56186
H       2.74080      1.75273     17.14492
H       2.49289      3.41974     16.63424
H       0.78158      3.36872     12.97717
H       0.52053      4.23379     11.46509
H       1.46885      2.74579     11.47576
H      11.96971      2.68413      9.14484
H      11.10051      3.50290      7.84850
H      11.92016      4.44934      9.09788
H       7.65187      4.75691     15.48462
H       8.22355      3.35232     16.38031
H       8.39078      3.40256     14.62503
H       5.90884      1.94961      9.78608
H       7.16701      0.81777      9.26022
H       6.66772      0.89781     10.95956
H       3.35062      3.17360      9.84620
H       2.76094      4.74056      9.27769
H       4.49576      4.44631      9.41267
146
R-U-CO-U-R complex sing.
C       3.29189      0.50726     11.11865
O       3.86559      1.39863     11.87335
U       4.74243      3.08155     13.03729
U       2.38680     -1.03767     10.09118
C       1.25816     -1.39887      7.54189
C       2.52234     -0.79361      7.26792
C       2.48122      0.55235      7.72501
C       1.19725      0.77896      8.29685
C       0.44384     -0.42246      8.18099
O       0.59594     -1.40095     11.19076
C      -0.46207     -1.68431     11.98303
C      -1.39831     -2.68127     11.64287
C      -2.45848     -2.93922     12.51971
C      -2.63330     -2.24517     13.71316
C      -1.70375     -1.24472     14.01636
C      -0.63067     -0.94854     13.18036
C      -1.31530     -3.46194     10.36092
C      -3.76970     -2.55982     14.65003
C       0.33039      0.14778     13.52855
C       3.60166     -1.32350      6.36981
C       0.77579     -2.72276      7.02188
C      -1.02425     -0.53486      8.47091
C       0.59067      2.08813      8.70187
C       3.52762      1.57062      7.37714
C       4.05438      2.43110     15.66833
C       4.70765      1.28188     15.13762
C       6.08135      1.60264     14.95171
C       6.27933      2.94245     15.39246
C       5.03497      3.45136     15.84903
O       6.63838      3.22466     12.10564
C       7.75315      3.32045     11.34374
C       8.74181      4.29089     11.59879
C       9.87013      4.33247     10.77173
C      10.05589      3.45503      9.70674
C       9.05219      2.51099      9.46895
C       7.90938      2.42733     10.26004
C       2.63241      2.45430     16.15255
C       4.05787     -0.05593     14.95497
C       7.18792      0.68077     14.52510
C       7.61933      3.58851     15.57627
C       4.87585      4.70757     16.65248
C       8.62556      5.28922     12.71755
C      11.29366      3.50702      8.85011
C       6.85272      1.40400      9.97442
C       2.61345      4.35877     12.12825
C       3.65284      4.56383     11.16443
C       4.57606      5.49941     11.70671
C       4.13832      5.84970     13.00964
C       2.91505      5.15998     13.26651
C       1.34648      3.58813     11.90585
C       3.68595      4.01660      9.77367
C       5.70120      6.13853     10.95142
C       4.74950      6.92683     13.85877
C       1.95987      5.44792     14.38729
C       4.54776     -2.23967     11.31933
C       4.68828     -2.57761      9.93963
C       3.66045     -3.50544      9.59649
C       2.85688     -3.70560     10.75030
C       3.39617     -2.92608     11.80962
C       5.84995     -2.19075      9.07057
C       3.61631     -4.37305      8.37397
C       1.79130     -4.74541     10.91869
C       2.93209     -3.03009     13.23298
C       5.60247     -1.56993     12.14957
H      -3.17301     -3.71466     12.24631
H       1.58502     -3.29130      6.55964
H       0.00699     -2.57534      6.25233
H       0.32845     -3.35888      7.79298
H       3.17299      2.58527      7.56185
H       3.77435      1.50582      6.30947
H       4.46290      1.44149      7.93056
H      -0.03593      1.99242      9.59360
H      -0.05710      2.46928      7.89958
H       1.34236      2.85027      8.90562
H      -1.30920     -4.54065     10.55106
H      -0.41407     -3.20995      9.80312
H      -2.17985     -3.25256      9.72059
H       5.80645     -2.69451      8.10225
H       6.80030     -2.47849      9.53812
H       5.90824     -1.11347      8.88252
H      -1.81848     -0.67113     14.93495
H       1.03870     -4.44013     11.64975
H       2.23074     -5.68656     11.27826
H       1.27657     -4.97259      9.98118
H       2.59897     -4.67607      8.11449
H       4.18525     -5.29591      8.55259
H       4.05706     -3.89367      7.49796
H       4.60690     -1.14414      6.76129
H       3.55241     -0.82731      5.39032
H       3.50093     -2.39449      6.18457
H       6.56452     -1.58517     11.62807
H       5.74394     -2.11252     13.09129
H       5.37798     -0.52900     12.39290
H      -4.28390     -1.64996     14.97878
H      -3.41558     -3.07215     15.55327
H      -4.51069     -3.20891     14.17444
H      -1.39794     -1.53556      8.24553
H      -1.58997      0.17103      7.84872
H      -1.27264     -0.31946      9.51476
H       1.35761     -0.22219     13.59707
H       0.06044      0.60661     14.48399
H       0.33944      0.92628     12.75942
H       1.87883     -2.75654     13.35661
H       3.51999     -2.39422     13.89430
H       3.03612     -4.06180     13.59420
H      10.62662      5.08973     10.97345
H       3.85264      5.08885     16.63933
H       5.13106      4.51604     17.70370
H       5.53542      5.50810     16.30771
H       3.63406     -0.19510     13.95549
H       4.77835     -0.86212     15.12194
H       3.24637     -0.19093     15.67726
H       7.70533      1.03442     13.62643
H       7.94318      0.59326     15.31606
H       6.81621     -0.32391     14.31657
H       7.62356      5.29459     13.14660
H       9.33248      5.06880     13.52570
H       8.85224      6.29950     12.36009
H       2.46305      5.84067     15.27379
H       1.23033      6.20716     14.07443
H       1.38851      4.56761     14.69222
H       9.15813      1.81753      8.63604
H       6.29796      5.41567     10.38888
H       5.30544      6.86578     10.23014
H       6.37954      6.68055     11.61379
H       4.54027      7.91747     13.43408
H       4.35019      6.92404     14.87493
H       5.83922      6.84029     13.93141
H       1.90939      2.19398     15.37097
H       2.48769      1.73160     16.96644
H       2.35615      3.43594     16.54292
H       0.83546      3.37294     12.84905
H       0.64231      4.15664     11.28352
H       1.53465      2.63432     11.40481
H      11.99845      2.70869      9.11474
H      11.05334      3.38399      7.78869
H      11.82060      4.45880      8.96607
H       7.56581      4.68022     15.54457
H       8.04348      3.31777     16.55325
H       8.33221      3.26700     14.81323
H       5.86108      1.85400      9.86452
H       7.08789      0.85924      9.05615
H       6.76491      0.67629     10.78721
H       3.34732      2.97833      9.75110
H       3.04100      4.59761      9.09868
H       4.69616      4.04501      9.35494
2
CO 
O       2.46755     -0.65108     -3.68376
C       3.05437     -0.17844     -4.53527
148
R-U-CO-U-R complex quint. CO ins. adduct
C       0.68265     -3.38812     -0.16649
C      -0.47432     -4.02749      0.36824
C      -1.05242     -4.81472     -0.66111
C      -0.25644     -4.66918     -1.83524
C       0.80622     -3.77368     -1.53393
C      -0.91639     -4.04522      1.80202
C      -2.16175     -5.80382     -0.46196
C      -0.36076     -5.54644     -3.04742
C       1.98179     -3.45462     -2.41136
C       1.76113     -2.71382      0.62415
U      -1.47845     -2.14474     -1.38134
C      -0.39647     -0.44465     -0.20732
O       0.15944      0.42901      0.49784
U       1.09484      2.17906      1.70054
O       2.92561      2.34087      0.67495
C       4.03330      2.43542     -0.10376
C       5.00554      3.42736      0.11870
C       6.12432      3.46265     -0.72223
C       6.31000      2.55945     -1.76539
C       5.31794      1.59443     -1.97007
C       4.18478      1.51686     -1.16538
C       4.88376      4.45352      1.21204
C       7.53696      2.60677     -2.63755
C       3.12766      0.48440     -1.41703
O      -3.30795     -2.41427     -0.25429
C      -4.36590     -2.69227      0.52885
C      -5.31922     -3.67277      0.18166
C      -6.38549     -3.92103      1.05417
C      -6.55497     -3.23424      2.25274
C      -5.60973     -2.25184      2.56686
C      -4.52992     -1.96817      1.73565
C      -5.24296     -4.44755     -1.10530
C      -7.70075     -3.53816      3.18224
C      -3.54418     -0.89697      2.09613
C      -0.19535      3.65377     -0.13130
C       0.75042      4.58189      0.38293
C       0.37029      4.90487      1.71463
C      -0.83598      4.20093      2.01158
C      -1.18181      3.42029      0.87283
C      -0.21430      3.11965     -1.52846
C       1.83688      5.23993     -0.41425
C       0.98777      5.99385      2.54484
C      -1.73822      4.46692      3.18040
C      -2.43949      2.62312      0.69584
C       2.42142      0.58952      3.47822
C       1.05120      0.34057      3.76669
C       0.50154      1.51982      4.34710
C       1.53894      2.49115      4.44860
C       2.72046      1.91980      3.89839
C       3.44795     -0.38241      2.97145
C       0.31612     -0.96174      3.65413
C      -0.87160      1.59958      4.94888
C       1.48803      3.76265      5.24260
C       4.10459      2.49227      3.97185
C      -1.29547     -1.83555     -4.18879
C      -1.34772     -0.50744     -3.68394
C      -2.64952     -0.29473     -3.13837
C      -3.40132     -1.48467     -3.32263
C      -2.56831     -2.44201     -3.96580
C      -3.24999      0.99163     -2.65237
C      -0.28789      0.52187     -3.95445
C      -0.19637     -2.34526     -5.07388
C      -3.03571     -3.75435     -4.52854
C      -4.87314     -1.60544     -3.05896
O       4.82862     -1.27698     -5.00447
C       4.68643     -1.99762     -5.87270
H      -7.11086     -4.68392      0.77293
H      -2.20357     -4.34523     -4.91648
H      -3.73004     -3.59097     -5.36343
H      -3.56519     -4.37507     -3.79745
H      -0.62689      1.52324     -3.68513
H      -0.04692      0.54443     -5.02533
H       0.65014      0.33537     -3.42103
H      -3.79733      0.86257     -1.71243
H      -3.97017      1.38335     -3.38429
H      -2.49781      1.76581     -2.49336
H      -5.25490     -5.52749     -0.92146
H      -4.33517     -4.20738     -1.65894
H      -6.10007     -4.22084     -1.74985
H       1.82190     -3.79664     -3.43629
H       2.89338     -3.94667     -2.04589
H       2.19582     -2.38045     -2.45173
H      -5.71737     -1.68419      3.49044
H      -2.90434     -5.44385      0.25523
H      -1.76640     -6.75240     -0.07214
H      -2.68468     -6.03649     -1.39368
H      -1.39446     -5.81194     -3.28280
H       0.17690     -6.48960     -2.87741
H       0.07726     -5.08868     -3.93749
H       0.79667     -2.08766     -4.69494
H      -0.27616     -1.90797     -6.07977
H      -0.23169     -3.42980     -5.19937
H       2.42861     -2.13922     -0.02163
H       2.37939     -3.45782      1.14722
H       1.36162     -2.03074      1.37386
H      -8.21066     -2.62405      3.50683
H      -7.35981     -4.05376      4.08893
H      -8.44409     -4.18061      2.70093
H      -5.24891     -2.59129     -3.34064
H      -5.42957     -0.86636     -3.65066
H      -5.13140     -1.44307     -2.00755
H      -2.53621     -1.30582      2.22300
H      -3.83473     -0.39842      3.02590
H      -3.46923     -0.14466      1.30450
H      -2.00280     -3.95480      1.90113
H      -0.46340     -3.23358      2.37342
H      -0.62524     -4.98558      2.29037
H       6.87302      4.23428     -0.54881
H       0.48386      4.19190      5.27799
H       1.79108      3.57318      6.28107
H       2.16290      4.52731      4.84910
H       1.01231     -1.80414      3.63536
H      -0.34085     -1.10601      4.51855
H      -0.31070     -1.03169      2.75868
H       3.96766     -0.01125      2.08146
H       4.21439     -0.56584      3.73513
H       3.00518     -1.34600      2.71502
H       3.90040      4.42563      1.68239
H       5.63260      4.29252      1.99579
H       5.04488      5.46199      0.81598
H      -1.18787      4.77112      4.07406
H      -2.43090      5.28478      2.94058
H      -2.35006      3.60108      3.44465
H       5.42431      0.88166     -2.78569
H       2.43773      4.52569     -0.98439
H       1.40275      5.94787     -1.13196
H       2.51873      5.80659      0.22329
H       0.68691      6.98050      2.16850
H       0.67480      5.94087      3.58923
H       2.08267      5.97118      2.52705
H      -1.65569      1.25979      4.26316
H      -0.93702      0.96085      5.83998
H      -1.12128      2.61455      5.26264
H      -2.88098      2.33874      1.65508
H      -3.19775      3.20318      0.15349
H      -2.26658      1.70535      0.12740
H       8.07832      3.54944     -2.51558
H       8.23262      1.79453     -2.39299
H       7.28055      2.50143     -3.69709
H       4.10036      3.58368      4.03130
H       4.62226      2.12460      4.86839
H       4.71037      2.20681      3.10786
H       2.15858      0.94029     -1.64682
H       3.40704     -0.15992     -2.25433
H       2.96419     -0.14686     -0.53843
H       0.77039      3.18784     -1.99905
H      -0.52237      2.07206     -1.55260
H      -0.91364      3.68516     -2.15933
148
R-U-CO-U-R complex quint. CO ins. TS
C       0.91770      0.87655      8.36577
C       0.22302     -0.36382      8.28549
C       1.01327     -1.26628      7.52463
C       2.19992     -0.57925      7.12945
C       2.11835      0.75402      7.61609
U       2.49898     -0.87987      9.95532
C       4.52870      0.73377      9.97146
O       4.44646      0.01236      8.99577
C      -1.21044     -0.53708      8.68620
C       0.55362     -2.59597      6.99955
C       3.24750     -1.05061      6.16593
C       3.01541      1.86842      7.17078
C       0.29548      2.13887      8.88638
O       0.71681     -1.29248     11.11361
C      -0.27621     -1.59711     11.97331
C      -1.23480     -2.60163     11.70510
C      -2.20982     -2.88924     12.66824
C      -2.29610     -2.21858     13.88377
C      -1.36788     -1.19859     14.11182
C      -0.37855     -0.87366     13.18845
C      -1.28332     -3.35881     10.40735
C      -3.33529     -2.57557     14.91353
C       0.55642      0.26385     13.45070
C       3.37875      0.56459     11.44877
O       3.65988      1.48583     12.25939
U       4.71718      3.27226     13.35659
O       6.66422      3.48962     12.59915
C       7.93475      3.68075     12.15072
C       8.65664      4.84664     12.46821
C       9.95408      4.99074     11.96100
C      10.55697      4.02775     11.15835
C       9.81969      2.87369     10.87233
C       8.52779      2.67664     11.35180
C       8.09868      5.94126     13.33436
C      11.94601      4.21542     10.60813
C       7.78360      1.41388     11.04552
C       5.85492     -2.49753      8.80145
C       4.68510     -2.69389      9.71798
C       4.61532     -2.31034     11.08501
C       3.42751     -2.87746     11.64277
C       2.78128     -3.62063     10.62611
C       3.54571     -3.49493      9.42889
C       3.02897     -2.88263     13.08712
C       5.72844     -1.66513     11.85192
C       3.37460     -4.33461      8.19901
C       1.67910     -4.60489     10.86205
C       4.61617      1.46831     15.44440
C       5.98878      1.78988     15.27201
C       6.17987      3.13899     15.69423
C       4.92331      3.65398     16.11763
C       3.95022      2.62425     15.94320
C       7.09102      0.84560     14.89152
C       4.00852      0.10496     15.34346
C       2.52332      2.64253     16.41013
C       4.73888      4.92977     16.88495
C       7.51612      3.78895     15.89246
C       4.41197      5.62829     11.93216
C       3.50405      4.66760     11.40566
C       2.46352      4.47078     12.35990
C       2.74444      5.28887     13.48757
C       3.95650      5.99929     13.22812
C       3.55670      4.09967     10.02157
C       1.20444      3.69304     12.13356
C       1.77370      5.58761     14.59149
C       4.47406      7.15088     14.04186
C       5.51846      6.26879     11.14563
H      -2.93287     -3.67233     12.44215
H       1.35420     -3.11670      6.47062
H      -0.26687     -2.45965      6.28232
H       0.18061     -3.26973      7.77735
H       2.84491      2.78445      7.73941
H       2.81922      2.10541      6.11620
H       4.07615      1.61586      7.25178
H      -0.23042      1.97734      9.83256
H      -0.44766      2.52596      8.17444
H       1.02988      2.93187      9.04298
H      -1.25160     -4.44057     10.57482
H      -0.45047     -3.08579      9.76189
H      -2.21419     -3.14414      9.87056
H       5.54606     -2.38986      7.75786
H       6.53394     -3.35991      8.85209
H       6.43554     -1.60893      9.05921
H      -1.41778     -0.62884     15.03893
H       0.96652     -4.25089     11.61020
H       2.09790     -5.55118     11.23298
H       1.12468     -4.83868      9.95033
H       2.33179     -4.60575      8.02023
H       3.93604     -5.27391      8.30232
H       3.75343     -3.83909      7.30146
H       4.24999     -0.73670      6.47302
H       3.07415     -0.63342      5.16399
H       3.25546     -2.13820      6.05811
H       6.27973     -0.94730     11.23970
H       6.44905     -2.41710     12.20168
H       5.35589     -1.12975     12.72828
H      -3.79079     -1.68153     15.35339
H      -2.90228     -3.15439     15.73938
H      -4.13748     -3.17930     14.47854
H      -1.60662     -1.49361      8.34024
H      -1.82560      0.24982      8.23034
H      -1.36579     -0.48529      9.76795
H       1.60197     -0.04001     13.36010
H       0.38641      0.68320     14.44710
H       0.41412      1.06019     12.71386
H       1.94468     -2.81509     13.21268
H       3.47572     -2.04940     13.63101
H       3.35801     -3.80792     13.58059
H      10.50472      5.89688     12.20930
H       3.70852      5.28992     16.85603
H       4.99066      4.77199     17.94218
H       5.38390      5.73405     16.52200
H       4.61093     -0.56010     14.72197
H       3.94674     -0.35553     16.33872
H       2.99752      0.12340     14.93264
H       7.90181      1.35835     14.36659
H       7.52736      0.37893     15.78472
H       6.73792      0.03535     14.24840
H       7.07928      5.72057     13.65165
H       8.71014      6.08017     14.23250
H       8.08930      6.89766     12.80050
H       2.26618      5.94956     15.49686
H       1.07641      6.37499     14.27468
H       1.16798      4.71979     14.86346
H      10.26485      2.09498     10.25554
H       6.31327      5.57089     10.86537
H       5.11788      6.69413     10.21770
H       5.97825      7.08741     11.70251
H       4.07052      8.09745     13.65785
H       4.17450      7.08056     15.08960
H       5.56348      7.23702     14.01412
H       1.82479      2.28386     15.64603
H       2.39699      1.98726     17.28178
H       2.20410      3.64287     16.70866
H       0.73015      3.39627     13.07276
H       0.47227      4.29664     11.58106
H       1.38575      2.78772     11.55077
H      12.42558      5.10435     11.02761
H      12.58536      3.35374     10.83013
H      11.93099      4.33088      9.51770
H       7.43185      4.87155     16.01053
H       7.99249      3.40217     16.80319
H       8.20047      3.59521     15.06212
H       6.80390      1.60004     10.58994
H       8.36088      0.77828     10.36828
H       7.59587      0.84104     11.96044
H       4.57952      4.03781      9.64091
H       3.13916      3.09123      9.98498
H       2.98334      4.72517      9.32303
148
R-U-CO-U-R complex quint. CO ins. product
C      -2.17410     -0.97221     -3.58660
C      -3.10967     -1.96161     -3.99668
C      -2.39851     -2.97280     -4.70391
C      -1.02488     -2.58991     -4.76178
C      -0.88442     -1.36030     -4.05646
U      -1.49964     -3.12626     -2.06843
C      -0.20206     -0.57441     -0.18644
O      -0.71431     -1.54947     -0.85408
C      -4.59761     -1.87070     -3.82690
C      -3.01174     -4.13339     -5.43448
C       0.01376     -3.20449     -5.65303
C       0.36741     -0.53969     -3.93497
C      -2.50450      0.31415     -2.88797
O      -3.37628     -3.30184     -1.09914
C      -4.54246     -3.27162     -0.41687
C      -5.61987     -4.09262     -0.79993
C      -6.80792     -4.02386     -0.06504
C      -6.96103     -3.17917      1.03260
C      -5.87510     -2.37074      1.38395
C      -4.67145     -2.39445      0.68274
C      -5.51731     -5.03568     -1.96713
C      -8.24195     -3.14524      1.82468
C      -3.53045     -1.50082      1.07393
C       0.28311      0.33563      0.45901
O       0.80772      1.29342      1.14186
U       1.52573      2.94241      2.30328
O       3.30115      3.30025      1.20554
C       4.35242      3.43760      0.36611
C       5.27952      4.48225      0.53924
C       6.34671      4.58662     -0.35974
C       6.52841      3.69465     -1.41384
C       5.58975      2.66781     -1.56061
C       4.50597      2.52056     -0.69844
C       5.15795      5.47330      1.66429
C       7.68606      3.82781     -2.36847
C       3.51345      1.41153     -0.89433
C       1.94088     -4.57568     -3.05966
C       0.74475     -4.80375     -2.18163
C       0.63373     -4.34482     -0.83904
C      -0.54661     -4.90779     -0.27619
C      -1.16297     -5.72027     -1.27318
C      -0.36576     -5.65530     -2.45240
C      -1.00510     -4.76799      1.14651
C       1.65843     -3.51979     -0.11887
C      -0.55395     -6.51460     -3.66878
C      -2.34472     -6.61884     -1.05751
C       1.62736      0.87543      4.11647
C       2.97267      1.22445      3.80822
C       3.23867      2.49896      4.38931
C       2.05657      2.93927      5.05188
C       1.06058      1.93399      4.88107
C       3.97027      0.35699      3.09686
C       0.95927     -0.43261      3.81335
C      -0.28525      1.87662      5.54413
C       1.97678      4.13545      5.95470
C       4.57817      3.17190      4.44413
C       0.78532      5.25785      0.98394
C      -0.13316      4.24558      0.59203
C      -0.94941      3.92827      1.71818
C      -0.53707      4.75114      2.80603
C       0.55198      5.55648      2.35677
C      -0.28770      3.69092     -0.79365
C      -2.11658      2.98329      1.70814
C      -1.29688      4.94853      4.08444
C       1.20017      6.66461      3.13688
C       1.72868      5.97610      0.06509
H      -7.64120     -4.65559     -0.36974
H      -2.31032     -4.96512     -5.54465
H      -3.32324     -3.84205     -6.44666
H      -3.90319     -4.51868     -4.92955
H       0.40968      0.00076     -2.98453
H       0.43012      0.20719     -4.73768
H       1.26992     -1.15535     -4.00369
H      -3.44623      0.24323     -2.33594
H      -2.61592      1.13444     -3.60960
H      -1.72593      0.60779     -2.17784
H      -5.29594     -6.05820     -1.63895
H      -4.72221     -4.73471     -2.65190
H      -6.45869     -5.07146     -2.52473
H       1.76870     -4.91314     -4.08364
H       2.80858     -5.12989     -2.67837
H       2.23889     -3.52171     -3.10278
H      -5.96806     -1.69274      2.23102
H      -3.05991     -6.18844     -0.35160
H      -2.02831     -7.58936     -0.65199
H      -2.88119     -6.82263     -1.98883
H      -1.61034     -6.67727     -3.90491
H      -0.10888     -7.50711     -3.51631
H      -0.07956     -6.08652     -4.55556
H       1.02982     -3.02822     -5.29217
H      -0.04599     -2.76926     -6.66000
H      -0.11783     -4.28378     -5.76847
H       2.17429     -2.83053     -0.79372
H       2.42399     -4.16063      0.33877
H       1.21483     -2.91580      0.67622
H      -8.53423     -2.11936      2.07328
H      -8.14274     -3.68967      2.77225
H      -9.06667     -3.60306      1.27046
H      -5.08946     -2.82513     -4.02890
H      -5.01945     -1.13664     -4.52569
H      -4.88690     -1.56384     -2.81782
H      -2.62437     -2.07289      1.29820
H      -3.78682     -0.90807      1.95620
H      -3.26139     -0.80975      0.26796
H      -2.09630     -4.76689      1.22630
H      -0.63871     -3.84274      1.60051
H      -0.63483     -5.59763      1.76346
H       7.05710      5.40099     -0.22474
H       0.94494      4.43956      6.14572
H       2.43064      3.91575      6.93044
H       2.50856      5.00218      5.54947
H       1.30697     -0.86400      2.87129
H       1.15973     -1.16510      4.60676
H      -0.12674     -0.32828      3.73688
H       4.68196      0.94748      2.51268
H       4.55178     -0.24242      3.80991
H       3.48016     -0.34256      2.41377
H       4.13414      5.53110      2.03832
H       5.79838      5.19910      2.51105
H       5.46279      6.47281      1.33823
H      -0.65375      5.25606      4.91331
H      -2.05036      5.73813      3.95894
H      -1.83218      4.04758      4.39312
H       5.70083      1.95692     -2.37804
H       2.23689      5.29835     -0.62640
H       1.18683      6.71431     -0.54069
H       2.50155      6.51774      0.61502
H       0.69985      7.62408      2.94851
H       1.15323      6.48782      4.21498
H       2.25320      6.80216      2.87071
H      -1.08176      1.56456      4.85871
H      -0.27834      1.14892      6.36618
H      -0.57372      2.83963      5.96994
H      -2.35514      2.61740      2.71174
H      -3.02106      3.47492      1.32578
H      -1.92948      2.11016      1.07586
H       8.31193      4.68949     -2.11883
H       8.32605      2.93764     -2.35158
H       7.34278      3.95550     -3.40185
H       4.49009      4.25962      4.52213
H       5.14942      2.83376      5.31930
H       5.17928      2.95183      3.55814
H       2.49823      1.79376     -1.04198
H       3.77696      0.80580     -1.76571
H       3.46657      0.74936     -0.02354
H       0.64847      3.74756     -1.35720
H      -0.60355      2.64398     -0.78297
H      -1.03962      4.25554     -1.36097
148
U-O-C-C-O, effect of OAr position : same side (sing.)
U       2.62483      1.15719     10.43192
O       1.03288      0.06492     11.27699
O       2.89878      0.08955      8.60198
C       3.17374     -0.58115      7.53520
C      -1.69868     -1.30292     13.28860
H      -2.17940     -1.12542     14.24978
C      -0.00073     -0.70887     11.68182
C      -0.62279     -0.48589     12.92401
C       4.60001     -0.55967     11.17098
C       4.21762      1.11315     12.70692
C       3.85400      1.81116     13.98527
H       3.76412      2.89269     13.85133
H       4.61916      1.64532     14.75624
H       2.90663      1.44951     14.39596
C       0.74715      3.16750     10.43705
C       5.07511      1.63375     11.69167
C       5.29679      0.60450     10.73464
C      -2.16885     -2.32947     12.47321
C       0.83084      2.69591      9.09669
C       3.94285     -0.24846     12.39275
C       6.19478      0.67843      9.53437
H       5.78803      0.11765      8.68700
H       7.18628      0.26033      9.75513
H       6.34829      1.71004      9.20382
C       1.95831      3.85308     10.74242
C       4.64768     -1.90880     10.51655
H       3.79975     -2.53112     10.81681
H       5.56007     -2.45027     10.80029
H       4.63254     -1.83939      9.42495
C      -0.44379     -1.75256     10.83906
C       2.08617      3.10437      8.56647
C       2.78404      3.81963      9.57838
C      -0.15402      0.58713     13.86975
H       0.65514      1.17441     13.43418
H       0.20904      0.15271     14.80920
H      -0.96918      1.27230     14.12808
C       4.04703      4.59845      9.35362
H       4.49648      4.93143     10.29097
H       3.84182      5.49705      8.75634
H       4.80363      4.02407      8.80843
C      -1.51664     -2.53811     11.25295
H      -1.85305     -3.34150     10.59937
C      -0.47159      3.09193     11.30894
H      -0.98468      2.13017     11.22184
H      -1.19201      3.87334     11.03241
H      -0.22867      3.23947     12.36424
C       2.21000      4.65590     11.98611
H       1.78578      4.18410     12.87777
H       1.75621      5.65330     11.90751
H       3.27695      4.80739     12.17262
C       5.83413      2.92394     11.78271
H       6.17346      3.27768     10.80656
H       6.73003      2.79121     12.40479
H       5.24779      3.72417     12.24256
C       2.54369      2.92887      7.14923
H       3.63476      2.92300      7.07071
H       2.17808      3.74917      6.51693
H       2.18237      1.99330      6.71460
C      -3.34655     -3.17757     12.87672
H      -3.16497     -4.23897     12.67625
H      -4.25141     -2.89639     12.32345
H      -3.56903     -3.07150     13.94256
C       3.20665     -1.22597     13.26007
H       2.51507     -0.72516     13.94126
H       3.91023     -1.80261     13.87488
H       2.62181     -1.94125     12.67551
C       0.23941     -2.00997      9.52691
H       0.15048     -1.15724      8.84543
H      -0.19249     -2.88350      9.03157
H       1.31215     -2.18892      9.65447
C      -0.25241      1.98257      8.34138
H       0.15878      1.29110      7.59935
H      -0.89092      2.69367      7.79992
H      -0.90246      1.40867      9.00830
O       3.71275     -1.89538      5.47252
C       3.43809     -1.22244      6.53536
U       4.18843     -2.85371      3.62161
O       2.50651     -4.11601      3.44424
C      -0.12644     -6.40411      2.35557
H      -0.32485     -7.09756      1.53953
C       1.34966     -4.81190      3.40816
C       1.09141     -5.71634      2.36133
C       5.68095     -4.32439      5.38460
C       5.96987     -4.96084      3.19118
C       5.96297     -5.77951      1.93187
H       5.97100     -5.16124      1.02786
H       6.84873     -6.42700      1.88019
H       5.08750     -6.43104      1.87841
C       2.97136     -1.70150      1.46838
C       6.82044     -3.84309      3.43939
C       6.62526     -3.43579      4.78872
C      -1.08589     -6.23306      3.35158
C       2.85120     -0.82559      2.58846
C       5.28249     -5.27047      4.39995
C       7.36111     -2.34301      5.50948
H       6.71888     -1.82821      6.23097
H       8.21848     -2.74116      6.06837
H       7.75268     -1.58961      4.81929
C       4.33741     -1.73278      1.07613
C       5.28316     -4.33737      6.83103
H       4.30130     -4.79520      6.98128
H       6.00206     -4.91611      7.42613
H       5.24112     -3.33087      7.25474
C       0.40047     -4.62192      4.43633
C       4.14979     -0.29440      2.86995
C       5.06384     -0.85115      1.93022
C       2.10146     -5.96940      1.27640
H       2.80307     -5.13850      1.18273
H       2.68830     -6.87399      1.48151
H       1.61198     -6.11936      0.30888
C       6.47402     -0.38009      1.72691
H       7.06088     -1.07582      1.12427
H       6.47855      0.58357      1.19966
H       7.00888     -0.22150      2.66929
C      -0.79381     -5.33727      4.38576
H      -1.52171     -5.18640      5.18157
C       1.82337     -2.34607      0.74981
H       1.10387     -2.80337      1.43496
H       1.27967     -1.60244      0.15235
H       2.15888     -3.12486      0.06023
C       4.89205     -2.45700     -0.11628
H       4.37282     -3.40182     -0.30752
H       4.79504     -1.85220     -1.02775
H       5.95580     -2.68359      0.00214
C       7.91717     -3.38583      2.52421
H       8.26006     -2.37493      2.75518
H       8.78766     -4.04920      2.62167
H       7.62226     -3.40825      1.47067
C       4.46617      0.79417      3.85324
H       5.50935      0.75334      4.18270
H       4.30979      1.78515      3.40568
H       3.84215      0.73509      4.74883
C      -2.40125     -6.96624      3.31084
H      -2.65071     -7.39888      4.28585
H      -3.22583     -6.29638      3.03669
H      -2.38285     -7.77921      2.57921
C       4.38316     -6.44804      4.63247
H       3.85578     -6.74648      3.72361
H       4.95831     -7.31578      4.98128
H       3.62206     -6.23824      5.38871
C       0.68516     -3.67011      5.56191
H       0.84942     -2.64924      5.20179
H      -0.14707     -3.64838      6.27026
H       1.59085     -3.94987      6.11116
C       1.56517     -0.39308      3.23114
H       1.69700     -0.15934      4.29202
H       1.16602      0.50896      2.74712
H       0.79515     -1.16622      3.15271
148
U-O-C-C-O, effect of OAr position : same side (trip.)
U       2.68984      1.17527     10.43877
O       1.09909      0.06366     11.27307
O       2.89443      0.06556      8.61750
C       3.12622     -0.58701      7.53073
C      -1.59554     -1.30604     13.33235
H      -2.06653     -1.12226     14.29719
C       0.07803     -0.71261     11.69838
C      -0.53295     -0.48203     12.94488
C       4.66918     -0.54771     11.15090
C       4.27225      1.08778     12.72076
C       3.89633      1.76248     14.00879
H       3.77581      2.84316     13.88847
H       4.67216      1.61201     14.77172
H       2.96384      1.36975     14.42480
C       0.79255      3.15980     10.42218
C       5.11249      1.64567     11.71038
C       5.34222      0.63784     10.72944
C      -2.06442     -2.34709     12.53500
C       0.91511      2.68193      9.08540
C       4.01722     -0.27162     12.38384
C       6.23713      0.74867      9.52830
H       5.83803      0.20065      8.66892
H       7.23490      0.34058      9.73773
H       6.37792      1.78904      9.21928
C       1.98510      3.86813     10.74750
C       4.73321     -1.88301     10.47028
H       3.86284     -2.50140     10.70862
H       5.62231     -2.44290     10.78968
H       4.77825     -1.78744      9.38195
C      -0.36641     -1.76977     10.87248
C       2.17497      3.11432      8.57772
C       2.83440      3.84910      9.60166
C      -0.06501      0.60752     13.87155
H       0.73033      1.20019     13.41805
H       0.31741      0.18959     14.81067
H      -0.88443      1.28602     14.13394
C       4.09169      4.64522      9.40580
H       4.52000      4.97843     10.35301
H       3.88560      5.54449      8.81028
H       4.86680      4.08626      8.87006
C      -1.42562     -2.56160     11.30859
H      -1.76214     -3.37516     10.66775
C      -0.44393      3.06849     11.26739
H      -0.92917      2.09159     11.18930
H      -1.17832      3.82438     10.95896
H      -0.22986      3.24459     12.32471
C       2.21110      4.65433     12.00716
H       1.79286      4.15784     12.88879
H       1.73463      5.64188     11.94548
H       3.27375      4.82570     12.20092
C       5.85642      2.94301     11.82955
H       6.19161      3.32276     10.86173
H       6.75413      2.80876     12.44852
H       5.25983      3.72601     12.30613
C       2.65910      2.94617      7.16800
H       3.75013      2.99602      7.10256
H       2.26109      3.73866      6.52016
H       2.35224      1.98737      6.74192
C      -3.22639     -3.20469     12.96344
H      -3.02724     -4.26764     12.78906
H      -4.13775     -2.95328     12.40654
H      -3.44725     -3.07604     14.02713
C       3.28862     -1.27323     13.22904
H       2.58992     -0.79302     13.91794
H       3.99528     -1.85642     13.83394
H       2.71233     -1.98152     12.62761
C       0.30189     -2.03244      9.55409
H       0.20236     -1.18354      8.86951
H      -0.13164     -2.91059      9.06839
H       1.37688     -2.20561      9.66995
C      -0.14472      1.95796      8.30619
H       0.28866      1.26821      7.57577
H      -0.77641      2.66337      7.74967
H      -0.80535      1.38023      8.95924
O       3.56271     -1.85557      5.41470
C       3.34174     -1.20487      6.50473
U       4.11238     -2.85575      3.60103
O       2.42515     -4.11984      3.42539
C      -0.17066     -6.46067      2.35695
H      -0.34746     -7.18213      1.56044
C       1.27479     -4.82647      3.38742
C       1.04427     -5.76702      2.36657
C       5.48123     -4.34141      5.43707
C       5.94481     -4.91012      3.25554
C       6.04688     -5.69794      1.98077
H       6.31109     -5.06595      1.12761
H       6.82306     -6.47156      2.05630
H       5.11196     -6.20949      1.73505
C       3.04201     -1.75456      1.31645
C       6.73698     -3.77024      3.58747
C       6.43299     -3.40659      4.93139
C      -1.15271     -6.26243      3.32486
C       2.79278     -0.84076      2.38035
C       5.18686     -5.27328      4.40519
C       7.08654     -2.31772      5.73343
H       6.38496     -1.85091      6.43201
H       7.92223     -2.70979      6.32842
H       7.49474     -1.52639      5.09685
C       4.44147     -1.74826      1.04980
C       4.97030     -4.39882      6.84650
H       4.02008     -4.93681      6.91122
H       5.68172     -4.92341      7.49812
H       4.81132     -3.40279      7.26865
C       0.30052     -4.60626      4.38640
C       4.03567     -0.25308      2.75671
C       5.05304     -0.80804      1.93128
C       2.07736     -6.05548      1.31235
H       2.78634     -5.23210      1.21033
H       2.65313     -6.95770      1.55585
H       1.60873     -6.22849      0.33833
C       6.45903     -0.28921      1.84794
H       7.11811     -0.96709      1.30285
H       6.47776      0.67272      1.31836
H       6.90513     -0.11248      2.83249
C      -0.88868     -5.32942      4.33370
H      -1.63535     -5.15440      5.10692
C       1.98773     -2.46128      0.51550
H       1.20617     -2.90046      1.14232
H       1.49777     -1.76163     -0.17448
H       2.40940     -3.26478     -0.09376
C       5.11280     -2.46501     -0.08684
H       4.68455     -3.45680     -0.26486
H       5.00885     -1.90269     -1.02443
H       6.18432     -2.59786      0.08647
C       7.89316     -3.26138      2.77801
H       8.16919     -2.23849      3.04294
H       8.77954     -3.88680      2.95170
H       7.69733     -3.28547      1.70194
C       4.22046      0.86070      3.74501
H       5.24469      0.89793      4.12839
H       4.01611      1.83456      3.28023
H       3.55628      0.76193      4.60774
C      -2.45876     -7.01220      3.28691
H      -2.66327     -7.51211      4.24050
H      -3.30281     -6.33998      3.09017
H      -2.45721     -7.77639      2.50433
C       4.31640     -6.48609      4.54771
H       3.98248     -6.86190      3.57810
H       4.86279     -7.29982      5.04233
H       3.41988     -6.28683      5.14145
C       0.55253     -3.61139      5.48233
H       0.69621     -2.59948      5.08903
H      -0.28744     -3.58470      6.18141
H       1.45916     -3.85001      6.04859
C       1.44290     -0.46637      2.92006
H       1.48811     -0.19553      3.97922
H       1.03019      0.39796      2.38238
H       0.72301     -1.28325      2.81406
148
U-O-C-C-O, effect of OAr position : same side (quint.)
U       2.67708      1.17653     10.43558
O       1.08511      0.06348     11.26722
O       2.87585      0.06900      8.60990
C       3.11826     -0.58606      7.52716
C      -1.60252     -1.30998     13.33311
H      -2.06973     -1.12859     14.30023
C       0.06512     -0.71316     11.69450
C      -0.54100     -0.48541     12.94383
C       4.65809     -0.55017     11.14407
C       4.27252      1.08991     12.71234
C       3.90421      1.76748     14.00111
H       3.78997      2.84876     13.88055
H       4.68094      1.61243     14.76223
H       2.97042      1.38065     14.41992
C       0.79275      3.17432     10.43512
C       5.11128      1.64237     11.69833
C       5.33369      0.63206     10.71840
C      -2.07492     -2.34865     12.53479
C       0.89776      2.69864      9.09622
C       4.01067     -0.26923     12.37827
C       6.22409      0.73757      9.51342
H       5.81747      0.19315      8.65521
H       7.21973      0.32202      9.71820
H       6.37112      1.77718      9.20480
C       1.99310      3.87509     10.74941
C       4.71471     -1.88676     10.46534
H       3.84397     -2.50232     10.70960
H       5.60395     -2.44873     10.78070
H       4.75399     -1.79329      9.37655
C      -0.38293     -1.76783     10.86737
C       2.15528      3.12219      8.57699
C       2.83038      3.85124      9.59516
C      -0.06967      0.60181     13.87153
H       0.73010      1.19023     13.42029
H       0.30755      0.18200     14.81184
H      -0.88599      1.28515     14.13117
C       4.09099      4.63914      9.38738
H       4.52859      4.97152     10.33061
H       3.88578      5.53855      8.79175
H       4.85860      4.07455      8.84673
C      -1.44093     -2.56019     11.30534
H      -1.78034     -3.37183     10.66360
C      -0.43556      3.08986     11.29309
H      -0.93188      2.11870     11.21296
H      -1.16532      3.85558     10.99817
H      -0.20854      3.25586     12.34938
C       2.23401      4.66304     12.00521
H       1.82066      4.17129     12.89179
H       1.76245      5.65307     11.94498
H       3.29913      4.82919     12.18951
C       5.86095      2.93686     11.81195
H       6.19260      3.31416     10.84195
H       6.76139      2.79960     12.42626
H       5.27033      3.72286     12.29090
C       2.62530      2.95119      7.16281
H       3.71601      2.99303      7.08753
H       2.22739      3.74703      6.51903
H       2.30759      1.99499      6.73877
C      -3.23527     -3.20725     12.96559
H      -3.03441     -4.27027     12.79344
H      -4.14727     -2.95861     12.40853
H      -3.45582     -3.07670     14.02910
C       3.28241     -1.26721     13.22823
H       2.58813     -0.78386     13.91943
H       3.98973     -1.85158     13.83123
H       2.70148     -1.97489     12.63048
C       0.28011     -2.02717      9.54564
H       0.17602     -1.17728      8.86292
H      -0.15423     -2.90518      9.06041
H       1.35586     -2.19878      9.65641
C      -0.17318      1.97996      8.32757
H       0.24980      1.28788      7.59313
H      -0.80679      2.68816      7.77681
H      -0.83024      1.40545      8.98705
O       3.57417     -1.86179      5.41949
C       3.34364     -1.20797      6.50567
U       4.12132     -2.85934      3.60383
O       2.43341     -4.12266      3.42994
C      -0.16452     -6.46023      2.35988
H      -0.34244     -7.18013      1.56221
C       1.28266     -4.82858      3.39194
C       1.05069     -5.76710      2.36957
C       5.49495     -4.34634      5.43517
C       5.95137     -4.91529      3.25220
C       6.04920     -5.70285      1.97692
H       6.30918     -5.07043      1.12275
H       6.82671     -6.47545      2.04920
H       5.11399     -6.21557      1.73483
C       3.04250     -1.75204      1.32606
C       6.74546     -3.77608      3.58178
C       6.44590     -3.41229      4.92666
C      -1.14550     -6.26334      3.32917
C       2.80091     -0.83893      2.39232
C       5.19662     -5.27791      4.40410
C       7.10291     -2.32403      5.72671
H       6.40416     -1.85743      6.42821
H       7.94074     -2.71662      6.31834
H       7.50886     -1.53247      5.08899
C       4.44073     -1.74949      1.05296
C       4.98831     -4.40341      6.84617
H       4.03786     -4.94060      6.91383
H       5.70132     -4.92851      7.49564
H       4.83146     -3.40722      7.26868
C       0.30949     -4.60968      4.39224
C       4.04724     -0.25528      2.76366
C       5.05911     -0.81198      1.93262
C       2.08278     -6.05386      1.31394
H       2.79014     -5.22918      1.21076
H       2.66064     -6.95490      1.55690
H       1.61307     -6.22801      0.34066
C       6.46593     -0.29669      1.84209
H       7.12141     -0.97796      1.29691
H       6.48483      0.66335      1.30906
H       6.91603     -0.11747      2.82434
C      -0.88007     -5.33225      4.33941
H      -1.62591     -5.15827      5.11367
C       1.98244     -2.45490      0.52935
H       1.20274     -2.89293      1.15930
H       1.49101     -1.75303     -0.15730
H       2.39897     -3.25877     -0.08293
C       5.10534     -2.46702     -0.08714
H       4.67072     -3.45567     -0.26718
H       5.00307     -1.90137     -1.02292
H       6.17637     -2.60701      0.08371
C       7.89999     -3.26857      2.76909
H       8.17878     -2.24646      3.03417
H       8.78574     -3.89578      2.93958
H       7.70108     -3.29136      1.69353
C       4.23972      0.85678      3.75248
H       5.26702      0.89316      4.12765
H       4.03195      1.83145      3.29093
H       3.58233      0.75691      4.62036
C      -2.45194     -7.01242      3.29113
H      -2.65638     -7.51290      4.24443
H      -3.29574     -6.33965      3.09515
H      -2.45105     -7.77605      2.50800
C       4.32548     -6.48991      4.54934
H       3.98907     -6.86605      3.58071
H       4.87229     -7.30379      5.04325
H       3.43044     -6.28955      5.14495
C       0.56307     -3.61694      5.48973
H       0.70838     -2.60460      5.09816
H      -0.27685     -3.59007      6.18886
H       1.46929     -3.85795      6.05568
C       1.45473     -0.46173      2.93917
H       1.50554     -0.19371      3.99880
H       1.04222      0.40520      2.40552
H       0.73193     -1.27619      2.83431
148
U-O-C-C-O, effect of OAr position : opposite side (sing.)
U       2.08228      1.46818     10.13376
O       3.67551      2.85017     10.14042
O       2.64374      0.34051      8.40923
C       2.89015     -0.34484      7.34723
C       5.95418      5.64433     10.75227
H       6.05554      6.48639     11.43576
C       4.71888      3.70128     10.02921
C       4.85930      4.78808     10.91246
C       0.56777      2.67224      8.20148
C       0.03155      3.35291     10.33392
C      -0.16992      4.21799     11.54522
H      -0.27265      3.62988     12.46242
H      -1.08332      4.82066     11.45013
H       0.65735      4.91783     11.69236
C       3.19087      0.76691     12.48462
C      -0.65314      2.12587     10.07734
C      -0.30758      1.69707      8.76627
C       6.90808      5.46115      9.75413
C       3.60389     -0.18338     11.49942
C       0.76671      3.70051      9.16446
C      -0.83530      0.48768      8.04962
H      -0.06753      0.01564      7.42819
H      -1.67129      0.75091      7.38819
H      -1.20623     -0.26976      8.74692
C       1.80722      0.55695     12.74623
C       1.08450      2.67084      6.79256
H       1.99069      3.27526      6.69154
H       0.33966      3.09166      6.10403
H       1.32229      1.66191      6.44344
C       5.66393      3.49610      8.99858
C       2.46939     -0.98764     11.16866
C       1.36515     -0.53127     11.93959
C       3.86848      5.05374     12.01308
H       4.30344      4.85265     12.99905
H       2.98192      4.42642     11.91049
H       3.55059      6.10231     12.01023
C       0.03439     -1.22033     12.01053
H      -0.71914     -0.61286     12.51582
H       0.12027     -2.16047     12.57130
H      -0.35679     -1.48210     11.02104
C       6.73598      4.37785      8.88542
H       7.45921      4.21420      8.08784
C       4.10418      1.68385     13.24343
H       4.87457      2.12265     12.60339
H       4.61764      1.13929     14.04733
H       3.55820      2.50661     13.71286
C       1.01308      1.25303     13.81295
H       1.28871      2.30772     13.91496
H       1.18130      0.78728     14.79316
H      -0.06272      1.21028     13.62163
C      -1.74816      1.55898     10.93149
H      -1.91923      0.49720     10.74075
H      -2.69436      2.07721     10.72365
H      -1.55207      1.67966     12.00072
C       2.47285     -2.20298     10.28973
H       1.49173     -2.38642      9.84129
H       2.73817     -3.10004     10.86534
H       3.18923     -2.11415      9.46965
C       8.09064      6.38410      9.61666
H       8.25387      6.67612      8.57351
H       9.01522      5.90674      9.96464
H       7.95392      7.29798     10.20208
C       1.51600      4.97876      8.93105
H       1.82907      5.44642      9.86718
H       0.88747      5.70427      8.39813
H       2.41752      4.82651      8.33155
C       5.50293      2.35005      8.04169
H       5.52490      1.38481      8.55816
H       6.30288      2.35364      7.29633
H       4.54487      2.39252      7.51297
C       5.01341     -0.41167     11.03524
H       5.04391     -0.81883     10.02036
H       5.53582     -1.12580     11.68662
H       5.59468      0.51492     11.03878
O       3.36299     -1.65862      5.26806
C       3.11849     -0.98308      6.33660
U       3.96080     -2.76785      3.54350
O       2.36130     -4.14220      3.45539
C       0.09858     -6.93291      2.77487
H      -0.00407     -7.75203      2.06429
C       1.32770     -5.00666      3.55110
C       1.18426     -6.06228      2.63135
C       5.32148     -4.05628      5.48188
C       5.90266     -4.70638      3.35232
C       6.12355     -5.54517      2.12684
H       6.17587     -4.94353      1.21332
H       7.07141     -6.09605      2.19565
H       5.33333     -6.28804      1.98998
C       2.83064     -1.92276      1.16567
C       6.56537     -3.46927      3.62622
C       6.19398     -3.05981      4.94413
C      -0.84534     -6.79170      3.78943
C       2.44498     -0.97699      2.15818
C       5.15421     -5.07319      4.50298
C       6.73859     -1.87791      5.69359
H       6.00949     -1.47435      6.40246
H       7.63686     -2.14763      6.26535
H       7.02512     -1.06343      5.02008
C       4.22727     -1.77347      0.93598
C       4.78424     -4.08391      6.88219
H       3.87788     -4.69177      6.95738
H       5.51958     -4.51535      7.57454
H       4.53869     -3.08239      7.24665
C       0.39045     -4.84174      4.59579
C       3.59721     -0.22162      2.52137
C       4.69890     -0.71128      1.76897
C       2.16041     -6.27304      1.50616
H       1.73084     -5.97165      0.54332
H       3.07207     -5.69266      1.65612
H       2.43556     -7.32965      1.41808
C       6.04697     -0.05464      1.70354
H       6.79245     -0.69074      1.22265
H       5.99196      0.87492      1.12149
H       6.43174      0.21787      2.69230
C      -0.67346     -5.73548      4.69084
H      -1.38996     -5.60343      5.50028
C       1.89626     -2.81367      0.40202
H       1.12612     -3.25295      1.04253
H       1.38326     -2.24926     -0.38797
H       2.42684     -3.63570     -0.08535
C       5.01042     -2.47148     -0.13870
H       4.69717     -3.51192     -0.27291
H       4.87762     -1.97414     -1.10881
H       6.08346     -2.47579      0.07163
C       7.69381     -2.90367      2.81352
H       7.87310     -1.84787      3.02965
H       8.62805     -3.43718      3.03760
H       7.52706     -3.00047      1.73638
C       3.62185      0.96506      3.43776
H       4.61100      1.11980      3.87862
H       3.36376      1.88317      2.89323
H       2.91377      0.86175      4.26375
C      -2.01724     -7.73050      3.91026
H      -2.15607     -8.06995      4.94258
H      -2.95294     -7.24691      3.60301
H      -1.88517     -8.61640      3.28231
C       4.38689     -6.34603      4.69452
H       4.06088     -6.77603      3.74460
H       5.00567     -7.09896      5.20000
H       3.49103     -6.19839      5.30335
C       0.55032     -3.72350      5.58506
H       0.51827     -2.74347      5.09722
H      -0.24412     -3.75424      6.33571
H       1.51243     -3.77478      6.10536
C       1.04746     -0.74862      2.65688
H       1.04024     -0.37514      3.68510
H       0.52363     -0.00680      2.03927
H       0.45350     -1.66708      2.63148
148
U-O-C-C-O, effect of OAr position : opposite side (trip.)
U       2.07431      1.46620     10.13265
O       3.68760      2.83380     10.16224
O       2.66533      0.35061      8.40281
C       2.89603     -0.32907      7.33342
C       5.94678      5.63840     10.79578
H       6.04559      6.47237     11.48944
C       4.72292      3.69529     10.05478
C       4.86099      4.77017     10.95256
C       0.59831      2.70163      8.20590
C       0.05721      3.37110     10.34068
C      -0.14560      4.22834     11.55709
H      -0.23793      3.63489     12.47213
H      -1.06590      4.82165     11.46974
H       0.67485      4.93641     11.70291
C       3.16215      0.68134     12.52247
C      -0.62155      2.14267     10.08159
C      -0.27239      1.72029      8.76644
C       6.89539      5.47654      9.78877
C       3.57357     -0.27280     11.54720
C       0.79474      3.72424      9.17497
C      -0.80606      0.51723      8.04289
H      -0.05065      0.06395      7.39314
H      -1.66330      0.78137      7.40949
H      -1.14951     -0.25625      8.73695
C       1.76581      0.50782     12.74715
C       1.11905      2.70933      6.79863
H       2.02903      3.30950      6.70565
H       0.37902      3.14001      6.11099
H       1.35266      1.70226      6.44139
C       5.66416      3.50946      9.01748
C       2.43374     -1.04456     11.17911
C       1.31865     -0.56566     11.92201
C       3.87934      5.00511     12.06810
H       4.30644      4.73190     13.04028
H       2.97184      4.41497     11.93114
H       3.59699      6.06187     12.12664
C      -0.02123     -1.23978     11.97232
H      -0.77153     -0.62772     12.47633
H       0.04741     -2.18631     12.52469
H      -0.40768     -1.48650     10.97715
C       6.72799      4.40181      8.90869
H       7.44817      4.25347      8.10536
C       4.07628      1.58957     13.29125
H       4.85949      2.01959     12.66033
H       4.57369      1.04180     14.10272
H       3.53286      2.41870     13.75228
C       0.96905      1.20210     13.81376
H       1.25475      2.25262     13.93071
H       1.12054      0.72394     14.79078
H      -0.10467      1.17440     13.60960
C      -1.73144      1.58234     10.92142
H      -1.91424      0.52477     10.71873
H      -2.66962      2.11399     10.71073
H      -1.54338      1.68964     11.99359
C       2.43096     -2.24357     10.27784
H       1.45112     -2.40728      9.81947
H       2.68096     -3.15415     10.83866
H       3.15467     -2.14870      9.46453
C       8.06763      6.41300      9.65391
H       8.21329      6.72826      8.61490
H       9.00142      5.93726      9.97872
H       7.93095      7.31325     10.26007
C       1.55111      4.99998      8.95231
H       1.86809      5.45802      9.89206
H       0.92732      5.73430      8.42592
H       2.45130      4.84713      8.35082
C       5.50907      2.37087      8.05073
H       5.53653      1.40135      8.55936
H       6.30881      2.38499      7.30526
H       4.55076      2.41211      7.52242
C       4.98083     -0.49625     11.07428
H       5.00738     -0.88384     10.05156
H       5.50077     -1.22535     11.71009
H       5.56697      0.42725     11.09568
O       3.34499     -1.64655      5.25087
C       3.11305     -0.96676      6.32018
U       3.93383     -2.76015      3.52111
O       2.32243     -4.12877      3.48607
C       0.05823     -6.92851      2.84837
H      -0.04229     -7.76089      2.15304
C       1.28575     -4.98872      3.59252
C       1.14530     -6.06168      2.69271
C       5.40265     -3.99877      5.44757
C       5.94291     -4.66888      3.31304
C       6.14427     -5.52572      2.09614
H       6.23271     -4.93236      1.18062
H       7.06632     -6.11664      2.18109
H       5.32512     -6.23574      1.95294
C       2.83960     -1.97423      1.13645
C       6.62333     -3.44083      3.57194
C       6.27480     -3.01818      4.88727
C      -0.88950     -6.76728      3.85631
C       2.43372     -1.02209      2.11629
C       5.20563     -5.02149      4.47872
C       6.81087     -1.81650      5.61129
H       6.05732     -1.36399      6.26368
H       7.66980     -2.08195      6.24185
H       7.15264     -1.04200      4.91751
C       4.23497     -1.80197      0.90688
C       4.88245     -4.00620      6.85504
H       3.97235     -4.60609      6.94841
H       5.62276     -4.43713      7.54220
H       4.64932     -2.99905      7.21232
C       0.34553     -4.80391      4.63097
C       3.57609     -0.25106      2.48008
C       4.68705     -0.72990      1.73159
C       2.12604     -6.29635      1.57630
H       1.69775     -6.02383      0.60445
H       3.03318     -5.70548      1.71228
H       2.40897     -7.35299      1.51781
C       6.02800     -0.05836      1.67711
H       6.77595     -0.67220      1.17171
H       5.95963      0.88781      1.12409
H       6.41737      0.18854      2.67109
C      -0.71966     -5.69480      4.73863
H      -1.43893     -5.54715      5.54290
C       1.92122     -2.87943      0.36931
H       1.14060     -3.31062      1.00260
H       1.42067     -2.32891     -0.43837
H       2.46191     -3.70774     -0.09633
C       5.02799     -2.49808     -0.16127
H       4.73926     -3.54782     -0.27767
H       4.87587     -2.01945     -1.13794
H       6.10217     -2.47306      0.04093
C       7.73386     -2.88207      2.73189
H       7.91764     -1.82455      2.93398
H       8.67154     -3.41450      2.94293
H       7.54571     -2.98979      1.65975
C       3.58344      0.94741      3.38202
H       4.56537      1.11037      3.83618
H       3.33136      1.85839      2.82278
H       2.86330      0.85236      4.19846
C      -2.06350     -7.70178      3.98949
H      -2.21406     -8.01305      5.02899
H      -2.99527     -7.22607      3.65885
H      -1.92541     -8.60440      3.38716
C       4.44715     -6.29599      4.70066
H       4.12594     -6.75087      3.76082
H       5.07099     -7.03290      5.22333
H       3.54925     -6.14243      5.30534
C       0.50326     -3.66811      5.60056
H       0.47662     -2.69715      5.09468
H      -0.29564     -3.68312      6.34693
H       1.46211     -3.71217      6.12769
C       1.02826     -0.79632      2.59364
H       1.00536     -0.41038      3.61707
H       0.50824     -0.06500      1.96042
H       0.44011     -1.71852      2.57224
148
U-O-C-C-O, effect of OAr position : opposite side (quint.)
U       2.08292      1.46700     10.13525
O       3.67503      2.85034     10.13936
O       2.64376      0.33937      8.41050
C       2.88992     -0.34548      7.34812
C       5.95191      5.64668     10.74798
H       6.05311      6.48917     11.43097
C       4.71759      3.70227     10.02688
C       4.85784      4.78964     10.90946
C       0.56541      2.66890      8.20406
C       0.03037      3.34973     10.33676
C      -0.17078      4.21496     11.54800
H      -0.27201      3.62701     12.46548
H      -1.08489      4.81668     11.45365
H       0.65592      4.91568     11.69415
C       3.19442      0.76790     12.48521
C      -0.65332      2.12193     10.08114
C      -0.30848      1.69305      8.76990
C       6.90515      5.46378      9.74916
C       3.60773     -0.18228     11.50002
C       0.76418      3.69767      9.16654
C      -0.83576      0.48301      8.05404
H      -0.06789      0.01096      7.43271
H      -1.67198      0.74552      7.39261
H      -1.20627     -0.27419      8.75183
C       1.81125      0.55634     12.74809
C       1.08094      2.66764      6.79470
H       1.98692      3.27226      6.69292
H       0.33543      3.08830      6.10680
H       1.31866      1.65876      6.44539
C       5.66195      3.49738      8.99556
C       2.47392     -0.98802     11.17052
C       1.36981     -0.53270     11.94224
C       3.86760      5.05522     12.01063
H       4.30383      4.85641     12.99650
H       2.98204      4.42622     11.90977
H       3.54786      6.10324     12.00648
C       0.03986     -1.22321     12.01433
H      -0.71395     -0.61651     12.52015
H       0.12721     -2.16320     12.57511
H      -0.35177     -1.48549     11.02515
C       6.73319      4.37995      8.88110
H       7.45587      4.21653      8.08297
C       4.10722      1.68617     13.24301
H       4.87691      2.12529     12.60235
H       4.62156      1.14260     14.04701
H       3.56069      2.50872     13.71218
C       1.01701      1.25192     13.81507
H       1.29138      2.30700     13.91642
H       1.18640      0.78680     14.79537
H      -0.05882      1.20766     13.62429
C      -1.74708      1.55418     10.93637
H      -1.91541      0.49150     10.74823
H      -2.69457      2.06947     10.72708
H      -1.55149      1.67810     12.00532
C       2.47803     -2.20359     10.29193
H       1.49679     -2.38811      9.84417
H       2.74461     -3.10024     10.86760
H       3.19378     -2.11428      9.47137
C       8.08696      6.38749      9.61044
H       8.25107      6.67677      8.56668
H       9.01162      5.91198      9.96078
H       7.94876      7.30285     10.19320
C       1.51204      4.97655      8.93203
H       1.82466      5.44529      9.86777
H       0.88267      5.70095      8.39860
H       2.41368      4.82481      8.33257
C       5.50105      2.35078      8.03930
H       5.52398      1.38579      8.55620
H       6.30051      2.35456      7.29342
H       4.54262      2.39238      7.51120
C       5.01714     -0.40913     11.03481
H       5.04731     -0.81696     10.02020
H       5.54097     -1.12218     11.68625
H       5.59726      0.51817     11.03724
O       3.36216     -1.65811      5.26809
C       3.11793     -0.98314      6.33706
U       3.96014     -2.76670      3.54317
O       2.36144     -4.14198      3.45517
C       0.10025     -6.93382      2.77409
H      -0.00205     -7.75279      2.06329
C       1.32841     -5.00712      3.55067
C       1.18556     -6.06263      2.63076
C       5.32208     -4.05463      5.48100
C       5.90295     -4.70416      3.35117
C       6.12380     -5.54269      2.12551
H       6.17518     -4.94100      1.21197
H       7.07212     -6.09285      2.19376
H       5.33405     -6.28614      1.98908
C       2.82895     -1.92231      1.16566
C       6.56506     -3.46672      3.62500
C       6.19386     -3.05762      4.94308
C      -0.84368     -6.79337      3.78868
C       2.44282     -0.97685      2.15829
C       5.15504     -5.07149      4.50200
C       6.73805     -1.87545      5.69244
H       6.00912     -1.47267      6.40193
H       7.63696     -2.14454      6.26346
H       7.02339     -1.06056      5.01891
C       4.22542     -1.77200      0.93569
C       4.78524     -4.08272      6.88145
H       3.87895     -4.69067      6.95674
H       5.52082     -4.51430      7.57346
H       4.53968     -3.08134      7.24625
C       0.39098     -4.84284      4.59536
C       3.59458     -0.22067      2.52127
C       4.69647     -0.70952      1.76864
C       2.16194     -6.27308      1.50568
H       1.73001     -5.97817      0.54190
H       3.07073     -5.68747      1.65257
H       2.44256     -7.32863      1.42188
C       6.04408     -0.05196      1.70292
H       6.78991     -0.68764      1.22201
H       5.98836      0.87746      1.12073
H       6.42881      0.22097      2.69157
C      -0.67243     -5.73713      4.69027
H      -1.38905     -5.60553      5.49967
C       1.89503     -2.81399      0.40231
H       1.12541     -3.25380      1.04308
H       1.38138     -2.25002     -0.38757
H       2.42605     -3.63568     -0.08514
C       5.00898     -2.46923     -0.13918
H       4.69475     -3.50913     -0.27514
H       4.87766     -1.97038     -1.10872
H       6.08182     -2.47504      0.07216
C       7.69295     -2.90033      2.81207
H       7.87170     -1.84447      3.02838
H       8.62755     -3.43335      3.03578
H       7.52600     -2.99698      1.73493
C       3.61857      0.96598      3.43772
H       4.60767      1.12130      3.87849
H       3.35987      1.88396      2.89326
H       2.91064      0.86221      4.26377
C      -2.01458     -7.73336      3.90998
H      -2.14543     -8.08227      4.94024
H      -2.95265     -7.24716      3.61442
H      -1.88713     -8.61352      3.27309
C       4.38837     -6.34473      4.69352
H       4.06159     -6.77426      3.74366
H       5.00788     -7.09774      5.19797
H       3.49304     -6.19773      5.30329
C       0.55023     -3.72458      5.58470
H       0.51805     -2.74454      5.09689
H      -0.24439     -3.75558      6.33515
H       1.51222     -3.77562      6.10525
C       1.04526     -0.74955      2.65735
H       1.03800     -0.37628      3.68565
H       0.52076     -0.00797      2.04002
H       0.45196     -1.66843      2.63191
3
SO2
O      -0.83402     -3.35868      0.97469
S      -0.94967     -2.35031      2.02353
O       0.04795     -2.31999      3.08852
151
U-O-C-C-O-U, SO2 coup. adduct
C      -2.96277      4.61871      2.05996
C      -2.40132      4.04370      0.88349
C      -2.93560      2.73348      0.74108
C      -3.82101      2.49298      1.83167
C      -3.85792      3.66953      2.63388
C      -1.49410      4.72830     -0.09581
C      -2.71312      1.82431     -0.42787
C      -4.67099      1.26772      2.01273
C      -4.89244      4.00501      3.66653
C      -2.84076      6.04837      2.50097
U      -1.29235      2.58488      2.93803
O       0.42109      3.67678      2.35544
C       1.62021      4.23217      2.06580
C       2.63337      3.42605      1.50262
C       3.86638      4.00430      1.20711
C       4.13920      5.35274      1.45602
C       3.12193      6.12149      2.01793
C       1.86536      5.59284      2.32905
C       2.37919      1.97400      1.22465
C       5.49337      5.94004      1.15560
C       0.80954      6.48474      2.91852
O      -0.77023      0.75992      1.85436
C      -0.44143     -0.14276      0.99406
C      -0.03187     -0.65628     -0.06237
O       0.32859     -1.40754     -1.00805
U       1.27208     -2.44019     -2.75995
C       2.32841     -4.44076     -1.27029
C       2.89124     -3.26430     -0.70153
C       3.80804     -2.71418     -1.64254
C       3.83031     -3.55902     -2.79086
C       2.90945     -4.62199     -2.56254
C       1.38929     -5.39417     -0.59062
C       2.69029     -2.76196      0.69567
C       4.72269     -1.55988     -1.34928
C       4.83362     -3.52770     -3.90600
C       2.76602     -5.84800     -3.41492
O      -0.27502     -3.75285     -3.30063
C      -1.36548     -4.46812     -3.67845
C      -2.57713     -4.28475     -2.97608
C      -3.69259     -5.02167     -3.36642
C      -3.65528     -5.93158     -4.42851
C      -2.45000     -6.07750     -5.10996
C      -1.29815     -5.36362     -4.76065
C      -2.65512     -3.31679     -1.83299
C      -4.87654     -6.72630     -4.80970
C      -0.03636     -5.57494     -5.55114
O      -0.81701     -3.36507      0.98458
S      -0.97454     -2.32391      2.02447
O       0.06174     -2.33251      3.07925
C       0.09828     -0.38460     -4.09243
C       1.30902      0.18289     -3.59752
C       2.39173     -0.38741     -4.32411
C       1.85119     -1.32220     -5.25680
C       0.43349     -1.30301     -5.12653
C      -1.29029      0.02467     -3.69728
C       1.40607      1.31516     -2.61890
C       3.80125      0.12527     -4.30221
C       2.60524     -2.02929     -6.34664
C      -0.54023     -1.98394     -6.04171
C       0.01301      2.83594      5.35133
C      -1.30974      3.28447      5.63434
C      -2.18155      2.16011      5.55305
C      -1.40293      1.02656      5.18589
C      -0.04325      1.44126      5.06779
C      -1.67887      4.65812      6.11608
C       1.26545      3.64902      5.48976
C       1.13764      0.54150      4.84587
C      -1.91353     -0.38412      5.13901
C      -3.58885      2.07724      6.06533
H      -2.03071     -0.71815     -4.00577
H       1.98246      1.08221      4.40900
H      -4.50726      4.66059      4.45320
H      -5.31249      3.11803      4.14382
H       3.30544      7.17405      2.22872
H      -2.75687      6.14885      3.58827
H      -3.72655      6.62286      2.19774
H      -1.97272      6.53850      2.05644
H      -4.15172      0.35642      1.69956
H      -5.59150      1.33042      1.41721
H      -4.97556      1.13094      3.05475
H      -1.69979      1.91520     -0.82910
H      -3.40751      2.06631     -1.24332
H      -2.86390      0.77367     -0.16936
H       1.25667      7.24601      3.56532
H       0.08353      5.91706      3.50372
H       0.25246      7.01604      2.13668
H      -4.05954      3.05765      6.15190
H      -3.59222      1.62816      7.06788
H      -4.23193      1.44819      5.44145
H       4.64169      3.37578      0.77156
H       2.03540      3.35521      4.77202
H       1.69196      3.52683      6.49427
H       1.08096      4.71681      5.34705
H      -1.08490      5.44231      5.63522
H      -1.51020      4.75515      7.19699
H      -2.73339      4.88661      5.93724
H      -5.72750      4.53987      3.19312
H      -2.87707     -0.46441      4.62250
H      -2.07144     -0.76832      6.15612
H      -1.20932     -1.05310      4.64209
H       6.23486      5.64487      1.90862
H       5.46028      7.03339      1.14100
H       5.87125      5.60360      0.18418
H      -0.87044      5.48464      0.38632
H      -2.07230      5.22779     -0.88432
H      -0.81876      4.02254     -0.58789
H       2.06905      1.43217      2.12348
H       3.28052      1.49181      0.83619
H       1.57681      1.83273      0.49349
H       0.90110     -0.30500      4.19621
H       1.48757      0.12835      5.80145
H      -2.39406     -6.76806     -5.95024
H       2.89937     -5.63703     -4.48012
H       3.52362     -6.59468     -3.14072
H       1.78889     -6.31944     -3.28805
H       4.18459     -0.67125     -0.99814
H       5.43039     -1.82719     -0.55404
H       5.31066     -1.26914     -2.22219
H       1.75319     -3.11250      1.12828
H       3.50314     -3.11265      1.34571
H       2.68752     -1.66905      0.74864
H       0.70989     -4.81081     -5.32871
H       0.41531     -6.54902     -5.33082
H      -0.24230     -5.55260     -6.62664
H       4.52258     -0.61835     -4.64908
H       3.89619      0.99473     -4.96674
H       4.11181      0.45250     -3.30691
H      -4.62359     -4.87675     -2.82085
H      -1.41093     -2.38159     -5.51408
H      -0.90958     -1.27740     -6.79677
H      -0.07789     -2.81479     -6.57981
H       2.29223     -3.07188     -6.47164
H       2.44278     -1.53513     -7.31347
H       3.68152     -2.02837     -6.16277
H       5.22996     -2.52555     -4.08470
H       5.69042     -4.17093     -3.66366
H       4.42002     -3.89508     -4.84930
H       2.35408      1.31413     -2.07294
H       1.33534      2.28332     -3.13255
H       0.60190      1.28226     -1.87873
H      -5.11250     -7.48411     -4.05260
H      -5.75944     -6.08492     -4.90703
H      -4.73423     -7.24592     -5.76165
H       0.75086     -5.91433     -1.31040
H       1.95114     -6.16043     -0.04012
H       0.73699     -4.88373      0.12133
H      -2.33551     -2.31324     -2.13321
H      -3.68031     -3.24568     -1.45876
H      -2.01054     -3.61117     -0.99953
H      -1.38780      0.16297     -2.61666
H      -1.56858      0.97461     -4.17255
151
U-O-C-C-O-U, SO2 coup. TS
C      -0.77823      2.36006      9.58587
C      -0.23972      1.75581      8.41376
C      -0.78938      0.44855      8.30619
C      -1.65904      0.23799      9.41493
C      -1.67195      1.43119     10.19372
C       0.66422      2.41188      7.41210
C      -0.59065     -0.48836      7.15414
C      -2.51232     -0.97832      9.63750
C      -2.68166      1.79737     11.24015
C      -0.62755      3.79564      9.99756
U       0.88925      0.33059     10.48449
O       2.59374      1.44432      9.88131
C       3.78599      1.99435      9.56989
C       4.77462      1.19623      8.95409
C       6.00467      1.76936      8.63664
C       6.29858      3.10785      8.91237
C       5.30491      3.87143      9.52261
C       4.05333      3.34676      9.85802
C       4.49297     -0.24411      8.64161
C       7.65052      3.69018      8.59245
C       3.02127      4.23165     10.49846
O       1.41085     -1.45707      9.40082
C       1.57554     -2.58997      8.74054
C       2.06970     -2.85838      7.55101
O       2.53033     -3.00296      6.43368
U       3.46855     -4.44825      4.77683
C       4.48845     -6.37948      6.38371
C       5.04019     -5.17683      6.91070
C       5.97222     -4.66710      5.96114
C       6.01689     -5.56293      4.85163
C       5.09089     -6.61495      5.10973
C       3.54720     -7.30557      7.09612
C       4.84128     -4.63736      8.29517
C       6.88811     -3.50572      6.22037
C       7.06141     -5.59561      3.77531
C       4.97533     -7.88150      4.31422
O       1.88873     -5.72961      4.32248
C       0.79710     -6.46243      3.96353
C      -0.43350     -6.20838      4.60766
C      -1.54264     -6.96622      4.23869
C      -1.48071     -7.95816      3.25436
C      -0.25646     -8.16785      2.62558
C       0.89125     -7.43918      2.95696
C      -0.54528     -5.14738      5.66128
C      -2.69632     -8.77338      2.90026
C       2.17353     -7.72511      2.22571
O       1.59565     -4.98485      8.09207
S       1.03015     -4.27315      9.35079
O       1.85573     -4.55295     10.57159
C       2.33536     -2.50259      3.25177
C       3.51314     -1.87549      3.75451
C       4.63642     -2.48689      3.13195
C       4.15548     -3.50495      2.25380
C       2.73241     -3.49812      2.31428
C       0.92281     -2.08039      3.53034
C       3.55586     -0.65497      4.62499
C       6.03483     -1.94794      3.18702
C       4.96617     -4.27262      1.24907
C       1.81512     -4.25250      1.39891
C       2.27577      0.48603     12.85510
C       0.99541      1.02470     13.17441
C       0.04636     -0.03713     13.12026
C       0.73317     -1.22249     12.73231
C       2.11449     -0.90176     12.57458
C       0.72601      2.42087     13.65840
C       3.58648      1.20886     12.94821
C       3.22293     -1.87944     12.31065
C       0.12226     -2.59329     12.69401
C      -1.34134     -0.01951     13.68912
H       0.21212     -2.88097      3.30894
H       4.06414     -1.40948     11.79088
H      -2.27209      2.46131     12.00741
H      -3.10106      0.92429     11.74289
H       5.50470      4.91692      9.75333
H      -0.49969      3.91596     11.07879
H      -1.51846      4.37447      9.71849
H       0.22803      4.26799      9.51123
H      -1.99596     -1.90287      9.35953
H      -3.43266     -0.93433      9.03992
H      -2.81671     -1.07699     10.68370
H       0.41973     -0.41386      6.74004
H      -1.29106     -0.25698      6.34058
H      -0.75110     -1.53147      7.43679
H       3.49264      4.97967     11.14350
H       2.31269      3.65544     11.09689
H       2.43934      4.77818      9.74583
H      -1.75750      0.98756     13.74921
H      -1.32647     -0.42272     14.71099
H      -2.04064     -0.64090     13.12073
H       6.76048      1.14523      8.16181
H       4.32262      0.82371     12.23793
H       4.01560      1.09732     13.95295
H       3.48534      2.28042     12.75786
H       1.42337      3.14769     13.23048
H       0.83182      2.48821     14.74969
H      -0.28860      2.75466     13.41749
H      -3.52048      2.33390     10.77522
H      -0.89525     -2.57889     12.28689
H       0.04586     -3.00534     13.70981
H       0.71209     -3.29460     12.09924
H       8.39238      3.42741      9.35726
H       7.61267      4.78228      8.53789
H       8.03180      3.32024      7.63476
H       1.31526      3.15566      7.87758
H       0.08528      2.91933      6.62908
H       1.31428      1.68620      6.91442
H       4.16792     -0.80128      9.52576
H       5.38556     -0.73318      8.24105
H       3.68815     -0.34449      7.90499
H       2.88998     -2.73583     11.71797
H       3.61791     -2.27113     13.25781
H      -0.18106     -8.92287      1.84459
H       5.10580     -7.71956      3.24004
H       5.74919     -8.59594      4.62566
H       4.00949     -8.36809      4.46410
H       6.34935     -2.60032      6.52324
H       7.57818     -3.74356      7.03977
H       7.49413     -3.25616      5.34717
H       3.86444     -4.90018      8.70409
H       5.60931     -5.04585      8.96577
H       4.93761     -3.54788      8.32992
H       2.92674     -6.95942      2.41714
H       2.59918     -8.68862      2.52764
H       2.00139     -7.77456      1.14523
H       6.78478     -2.69535      2.91900
H       6.14375     -1.11851      2.47534
H       6.29154     -1.55355      4.17331
H      -2.48924     -6.77089      4.73930
H       0.90317     -4.59108      1.89682
H       1.51143     -3.61312      0.55949
H       2.30095     -5.13248      0.97178
H       4.68448     -5.33003      1.19411
H       4.82476     -3.85683      0.24308
H       6.03414     -4.22770      1.46923
H       7.45257     -4.60367      3.53808
H       7.91538     -6.20440      4.10169
H       6.69203     -6.04075      2.84795
H       4.42962     -0.63866      5.28294
H       3.60019      0.25471      4.01182
H       2.66733     -0.57774      5.25540
H      -2.93216     -9.49895      3.68833
H      -3.58088     -8.14032      2.77205
H      -2.54671     -9.33311      1.97253
H       2.96193     -7.90475      6.39310
H       4.11087     -8.00289      7.72996
H       2.84891     -6.75457      7.73145
H      -0.29977     -4.15781      5.25794
H      -1.56675     -5.10000      6.04896
H       0.13463     -5.32454      6.50265
H       0.77713     -1.78417      4.57265
H       0.64503     -1.22013      2.90724
151
U-O-C-C-O-U, SO2 coup. product
C      -2.96573      4.22637      1.61422
C      -2.65699      3.24145      0.63094
C      -3.34851      2.04729      0.98014
C      -4.07010      2.28905      2.18326
C      -3.84653      3.64244      2.56751
C      -1.85024      3.46335     -0.61455
C      -3.42884      0.79806      0.15676
C      -5.03536      1.32395      2.80908
C      -4.61944      4.43028      3.58387
C      -2.63720      5.68764      1.53708
U      -1.33159      2.36404      2.83496
O       0.35343      3.46333      2.14360
C       1.57087      3.95619      1.82395
C       2.59176      3.07210      1.41159
C       3.84087      3.59275      1.07619
C       4.12454      4.95952      1.14373
C       3.10690      5.80514      1.58175
C       1.83560      5.33584      1.92576
C       2.34155      1.59384      1.36435
C       5.47614      5.49480      0.74963
C       0.78660      6.30239      2.39721
O      -0.82002      0.51427      1.86553
C      -0.66095     -0.72629      1.44634
C      -0.22060     -1.39843      0.33807
O       0.30982     -1.13864     -0.80880
U       1.29575     -2.13067     -2.58954
C       2.34332     -4.18174     -1.12467
C       2.91634     -3.02128     -0.53507
C       3.82619     -2.45385     -1.47422
C       3.83928     -3.27753     -2.63735
C       2.91450     -4.33941     -2.42426
C       1.42420     -5.16587     -0.46123
C       2.76796     -2.55975      0.88400
C       4.74906     -1.31115     -1.16260
C       4.83415     -3.22456     -3.75921
C       2.76653     -5.55920     -3.28448
O      -0.23332     -3.43969     -3.19625
C      -1.27186     -4.18156     -3.65997
C      -2.51904     -4.09208     -3.00331
C      -3.58152     -4.85957     -3.47492
C      -3.45859     -5.71041     -4.57794
C      -2.22301     -5.75884     -5.21818
C      -1.12227     -5.01039     -4.78716
C      -2.69468     -3.18336     -1.82296
C      -4.61835     -6.55092     -5.04336
C       0.16949     -5.10801     -5.55119
O      -0.50904     -2.73721      0.64879
S      -1.40505     -2.23552      2.08674
O      -0.76144     -2.75258      3.32446
C       0.14565     -0.04790     -3.88999
C       1.35380      0.50356     -3.37314
C       2.43976     -0.05207     -4.10715
C       1.90200     -0.95806     -5.06976
C       0.48421     -0.93858     -4.94742
C      -1.24302      0.35473     -3.49166
C       1.43966      1.60041     -2.35505
C       3.85108      0.45529     -4.06536
C       2.66158     -1.63165     -6.17676
C      -0.48857     -1.58297     -5.88928
C       0.19414      2.53771      5.13249
C      -1.00298      3.25191      5.42820
C      -2.06894      2.31027      5.51606
C      -1.53750      1.01990      5.23267
C      -0.13555      1.15833      5.00695
C      -1.10354      4.71305      5.76300
C       1.57789      3.11532      5.10858
C       0.83866      0.02755      4.85011
C      -2.28620     -0.27362      5.38152
C      -3.40833      2.56670      6.14028
H      -1.98323     -0.38830     -3.80077
H       1.76124      0.34781      4.35833
H      -3.99043      5.11759      4.15964
H      -5.14610      3.78976      4.29298
H       3.30340      6.87285      1.66810
H      -2.37640      6.11688      2.51007
H      -3.49879      6.25619      1.16070
H      -1.80409      5.87695      0.85734
H      -4.63141      0.30743      2.87132
H      -5.95989      1.25747      2.22046
H      -5.32166      1.62666      3.81916
H      -2.49002      0.58342     -0.35875
H      -4.21279      0.88503     -0.60730
H      -3.66960     -0.07789      0.76597
H       1.24701      7.17746      2.86566
H       0.11003      5.84003      3.11959
H       0.16937      6.66545      1.56754
H      -3.69982      3.61695      6.07809
H      -3.37583      2.30595      7.20740
H      -4.20698      1.96550      5.69688
H       4.62268      2.90174      0.76386
H       2.25252      2.54663      4.46387
H       2.01386      3.11179      6.11632
H       1.59188      4.14744      4.74986
H      -0.21472      5.26303      5.44358
H      -1.20109      4.86396      6.84629
H      -1.97328      5.19303      5.29958
H      -5.37757      5.04706      3.08214
H      -3.31185     -0.20896      5.00197
H      -2.36377     -0.55306      6.44132
H      -1.78724     -1.10030      4.87143
H       6.28353      4.83660      1.08751
H       5.65289      6.48702      1.17561
H       5.57009      5.58673     -0.33998
H      -1.02197      4.15815     -0.44912
H      -2.47086      3.87518     -1.42158
H      -1.42085      2.52907     -0.98504
H       1.99586      1.21094      2.32977
H       3.25812      1.05830      1.10101
H       1.56759      1.32622      0.63967
H       0.42879     -0.81099      4.28077
H       1.12658     -0.36383      5.83509
H      -2.10154     -6.39643     -6.09275
H       2.96413     -5.35279     -4.33984
H       3.47978     -6.33377     -2.97139
H       1.76672     -5.99362     -3.20976
H       4.21670     -0.42075     -0.80781
H       5.44896     -1.59308     -0.36525
H       5.34574     -1.01771     -2.02854
H       1.89811     -3.00038      1.37266
H       3.65452     -2.84575      1.46566
H       2.67232     -1.47257      0.96089
H       0.88240     -4.34474     -5.23564
H       0.64650     -6.08432     -5.40998
H      -0.00590     -4.98906     -6.62593
H       4.57331     -0.28470     -4.41856
H       3.95389      1.33511     -4.71474
H       4.15470      0.76519     -3.06252
H      -4.53949     -4.78588     -2.96301
H      -1.35675     -2.00692     -5.37782
H      -0.86285     -0.84453     -6.61056
H      -0.02357     -2.38646     -6.46485
H       2.34480     -2.66760     -6.34010
H       2.50940     -1.10336     -7.12707
H       3.73644     -1.64222     -5.98492
H       5.22720     -2.21859     -3.92202
H       5.69344     -3.87085     -3.53492
H       4.41428     -3.57428     -4.70632
H       2.41541      1.63782     -1.86311
H       1.28103      2.58126     -2.82236
H       0.68361      1.48342     -1.57501
H      -4.74591     -7.43929     -4.41219
H      -5.55960     -5.99260     -5.00625
H      -4.47415     -6.89840     -6.07064
H       0.72803     -5.61487     -1.17597
H       1.99871     -5.98472     -0.00845
H       0.83085     -4.69599      0.32462
H      -2.42628     -2.14979     -2.06866
H      -3.73345     -3.18996     -1.48167
H      -2.05546     -3.47669     -0.98516
H      -1.33175      0.48495     -2.40976
H      -1.52590      1.30687     -3.95970
151
U-O-C-C-O-U, S-O activation TS 
C      -1.70704      1.24938     10.08696
C      -0.94555      2.38883      9.69173
C      -0.31052      2.08405      8.45307
C      -0.65407      0.75063      8.09865
C      -1.51132      0.23227      9.11098
C      -0.97019      3.73685     10.35450
C       0.46042      3.03219      7.58249
C      -0.28337      0.07027      6.81521
C      -2.23337     -1.08312      9.07832
C      -2.77649      1.20965     11.13793
U       0.97228      0.41837     10.26234
O       2.67284      1.42138      9.48014
C       3.87665      1.87793      9.07615
C       4.85204      0.94643      8.65250
C       6.09197      1.41480      8.22552
C       6.40879      2.77765      8.20631
C       5.43750      3.67003      8.65351
C       4.17646      3.25301      9.09432
C       4.55046     -0.52235      8.69680
C       7.74853      3.25623      7.71130
C       3.18748      4.27471      9.58513
O       1.25392     -1.48030      9.27431
C       1.18434     -2.73946      8.87793
C       1.70248     -3.52210      7.84307
O       2.39492     -3.27272      6.78096
U       3.34637     -4.52762      5.12593
O       1.77215     -5.75027      4.45770
C       0.71501     -6.43764      3.94971
C      -0.57808     -6.18048      4.45880
C      -1.65592     -6.89785      3.94496
C      -1.50752     -7.85668      2.93787
C      -0.22604     -8.06764      2.43732
C       0.89282     -7.37757      2.91724
C      -0.79209     -5.15004      5.52742
C      -2.69105     -8.63490      2.42673
C       2.23524     -7.65983      2.30111
S      -0.00134     -3.94512      9.35080
O      -0.03315     -4.18784     10.82358
O       1.25886     -4.77089      8.07654
C       2.43212     -2.51920      3.53837
C       3.57235     -1.94305      4.16766
C       4.73228     -2.57974      3.64379
C       4.30654     -3.54965      2.68519
C       2.88708     -3.49690      2.60828
C       1.01715     -2.04812      3.70070
C       3.53819     -0.75782      5.08379
C       6.14139     -2.10637      3.84997
C       5.18979     -4.31154      1.73866
C       2.03631     -4.18559      1.58385
C       4.10515     -6.55992      6.77810
C       4.70124     -5.41220      7.37078
C       5.73509     -4.95503      6.50392
C       5.80122     -5.83550      5.38526
C       4.78813     -6.82264      5.55142
C       3.05538     -7.44054      7.39194
C       4.45437     -4.88090      8.75088
C       6.70445     -3.86303      6.84996
C       6.91009     -5.91008      4.37765
C       4.64855     -8.07590      4.73959
C       2.70315      0.22758     12.41414
C       1.82557      1.30374     12.72761
C       0.53378      0.76140     12.98414
C       0.60381     -0.64864     12.78122
C       1.94903     -0.97872     12.43694
C       4.19272      0.34192     12.27634
C       2.23735      2.73015     12.94932
C      -0.57256      1.49776     13.67982
C      -0.49513     -1.63077     13.07207
C       2.50497     -2.36319     12.27215
H       0.29836     -2.79498      3.35301
H       4.49895      1.14420     11.59877
H      -2.65976      1.99961     11.88155
H      -2.81573      0.25295     11.66854
H       5.66244      4.73569      8.66897
H      -1.17860      3.66468     11.42572
H      -1.75142      4.37516      9.92036
H      -0.02376      4.27464     10.24058
H      -1.76259     -1.78430      8.38481
H      -3.27286     -0.95370      8.74751
H      -2.27447     -1.56489     10.06156
H       0.66129      0.45116      6.41676
H      -1.04939      0.23858      6.04638
H      -0.17595     -1.01056      6.94095
H       3.62933      4.90708     10.36327
H       2.29951      3.79580      9.99937
H       2.86639      4.93965      8.77484
H      -1.48424     -1.22260     12.83914
H      -0.50757     -1.89435     14.13847
H      -0.37631     -2.56093     12.51106
H       6.83963      0.68963      7.90706
H       3.14254      2.97964     12.38959
H       2.45001      2.91813     14.01088
H       1.45751      3.44000     12.65374
H      -0.71407      2.51407     13.29921
H      -0.33847      1.59406     14.74910
H      -1.52756      0.97428     13.61000
H      -3.76191      1.34979     10.67270
H       1.74875     -3.07274     11.92841
H       2.89899     -2.73549     13.22733
H       3.32870     -2.39009     11.55217
H       7.80235      3.23702      6.61540
H       8.56348      2.62633      8.08386
H       7.94804      4.28380      8.02931
H       0.71186      3.95275      8.11268
H      -0.13395      3.31651      6.70442
H       1.39679      2.59937      7.21749
H       4.22144     -0.83138      9.69399
H       5.43946     -1.10510      8.43952
H       3.74551     -0.80296      8.01202
H       4.63666     -0.58776     11.91234
H       4.64919      0.54956     13.25308
H      -0.07941     -8.79230      1.63767
H       4.93227     -7.93286      3.69320
H       5.30070     -8.86279      5.14242
H       3.62732     -8.46271      4.75904
H       6.20321     -2.93734      7.15361
H       7.33873     -4.16637      7.69324
H       7.36741     -3.62371      6.01631
H       3.48542     -5.19438      9.14164
H       5.22634     -5.25093      9.43885
H       4.48929     -3.78805      8.78691
H       2.98238     -6.92750      2.60883
H       2.60641     -8.65085      2.58513
H       2.16953     -7.64271      1.20792
H       6.87876     -2.89171      3.66646
H       6.36983     -1.28752      3.15467
H       6.31008     -1.72155      4.85876
H      -2.64763     -6.69556      4.34599
H       1.08744     -4.54410      1.99139
H       1.79994     -3.49462      0.76387
H       2.54827     -5.04300      1.14159
H       4.85074     -5.34103      1.57906
H       5.20471     -3.82892      0.75250
H       6.22261     -4.35676      2.08925
H       7.36976     -4.93718      4.18811
H       7.70697     -6.57320      4.74064
H       6.57500     -6.31245      3.41808
H       4.48859     -0.60625      5.60100
H       3.33231      0.16028      4.51787
H       2.75983     -0.86038      5.84445
H      -2.46458     -9.13099      1.47845
H      -2.99531     -9.41180      3.13911
H      -3.55982     -7.98721      2.26808
H       2.41385     -7.89652      6.63223
H       3.52038     -8.25766      7.95935
H       2.40894     -6.88241      8.07156
H      -0.46846     -4.15671      5.19593
H      -1.85114     -5.08439      5.79160
H      -0.22191     -5.37694      6.43230
H       0.78211     -1.80982      4.74184
H       0.84187     -1.13577      3.11479
151
U-O-C-C-O-U, S-O activation product
C      -3.58447      3.92104      2.35684
C      -2.58356      4.93635      2.24329
C      -1.86265      4.70227      1.03935
C      -2.40789      3.53904      0.41904
C      -3.48666      3.07539      1.22111
C      -2.48814      6.14980      3.12634
C      -0.83233      5.58257      0.39408
C      -2.04643      3.06944     -0.95963
C      -4.48762      2.01876      0.86651
C      -4.74570      3.92355      3.30728
U      -1.12518      2.59186      2.68392
O       0.76677      3.54637      2.39806
C       1.99817      4.09433      2.28725
C       3.07404      3.31104      1.79918
C       4.34124      3.88225      1.70253
C       4.59909      5.20860      2.06075
C       3.52720      5.95819      2.53423
C       2.23474      5.43588      2.65641
C       2.86807      1.88504      1.38069
C       5.97627      5.80150      1.91864
C       1.14680      6.33492      3.17324
O      -0.10905      1.27546      0.78906
C      -0.59338      0.22493      0.32359
C       0.01385     -0.56486     -0.81303
O       1.13390     -0.28184     -1.28753
U       0.96730     -2.33601     -2.83473
O      -0.36981     -3.91336     -3.25663
C      -1.23526     -4.94469     -3.42767
C      -2.38430     -5.01741     -2.60461
C      -3.26202     -6.08610     -2.76562
C      -3.05413     -7.09065     -3.71654
C      -1.92711     -6.98296     -4.52522
C      -1.01078     -5.93079     -4.40834
C      -2.66206     -3.95673     -1.58101
C      -4.01190     -8.24538     -3.84701
C       0.16261     -5.89174     -5.34901
S      -2.00875     -0.43745      1.02046
O      -2.19491      0.58576      2.21963
O      -0.66962     -1.56018     -1.23784
C      -0.30696     -0.65741     -4.59676
C       0.82350      0.10718     -4.19582
C       1.98936     -0.52875     -4.70935
C       1.57440     -1.66714     -5.46481
C       0.15387     -1.73697     -5.40448
C      -1.74982     -0.30790     -4.36991
C       0.78673      1.46212     -3.55748
C       3.36773      0.06261     -4.66282
C       2.44935     -2.50514     -6.35353
C      -0.73334     -2.63676     -6.21195
C       1.92353     -4.14145     -1.02078
C       2.40927     -2.90121     -0.52594
C       3.39376     -2.41701     -1.43600
C       3.53042     -3.36780     -2.48614
C       2.61802     -4.43423     -2.23060
C       0.96404     -5.05672     -0.31870
C       2.08656     -2.30891      0.81338
C       4.24002     -1.19743     -1.22186
C       4.62120     -3.39904     -3.51642
C       2.58543     -5.75243     -2.94395
C       0.26323      1.82407      4.93894
C      -0.36775      3.04026      5.33420
C      -1.76483      2.79576      5.44744
C      -2.00307      1.43799      5.08924
C      -0.74758      0.83686      4.78736
C       1.74409      1.58667      4.91428
C       0.35051      4.26341      5.81817
C      -2.73932      3.71416      6.12404
C      -3.30853      0.70363      5.16811
C      -0.52422     -0.61854      4.50211
H      -2.38093     -1.20091     -4.33255
H       2.29501      2.41692      4.46422
H      -4.57538      4.58133      4.16124
H      -4.97834      2.92583      3.69266
H       3.69057      6.99544      2.82448
H      -2.06444      5.94745      4.11644
H      -3.48084      6.58508      3.28988
H      -1.86962      6.92408      2.66635
H      -4.13576      1.37213      0.05881
H      -5.42488      2.47956      0.52651
H      -4.72761      1.37643      1.71863
H      -0.96578      3.08358     -1.12673
H      -2.50251      3.71516     -1.72229
H      -2.40211      2.05264     -1.14916
H       1.37760      6.69958      4.18042
H       0.18927      5.81967      3.21191
H       1.03270      7.21691      2.53244
H      -4.15922      1.38842      5.22264
H      -3.34989      0.06928      6.06352
H      -3.45628      0.05786      4.29770
H       5.15733      3.26333      1.33231
H       1.29007      4.42082      5.28297
H       0.59529      4.17004      6.88563
H      -0.25179      5.17021      5.70975
H      -2.63109      4.75755      5.81370
H      -2.58218      3.69142      7.21104
H      -3.77524      3.42021      5.94544
H      -5.65129      4.28243      2.79856
H      -1.39283     -1.06575      4.01410
H      -0.34015     -1.17515      5.43080
H       0.34313     -0.78571      3.85485
H       6.21893      6.00759      0.86851
H       6.74788      5.12300      2.29852
H       6.06232      6.74525      2.46524
H      -0.67657      6.50310      0.95982
H      -1.15979      5.87130     -0.61232
H       0.14310      5.09618      0.29398
H       2.33862      1.31363      2.14836
H       3.83097      1.39974      1.19718
H       2.26242      1.80780      0.47383
H       2.00209      0.67715      4.36454
H       2.12754      1.45740      5.93555
H      -1.74353     -7.74173     -5.28465
H       2.86937     -5.66435     -3.99608
H       3.29404     -6.45235     -2.48035
H       1.59732     -6.21681     -2.90050
H       3.63962     -0.32941     -0.93510
H       4.97110     -1.36958     -0.42111
H       4.80559     -0.93425     -2.11910
H       1.03059     -2.43002      1.07779
H       2.66836     -2.80484      1.60129
H       2.32438     -1.24392      0.85062
H       0.80506     -5.03410     -5.15244
H       0.77164     -6.79802     -5.26157
H      -0.17640     -5.83141     -6.38935
H       4.14283     -0.67337     -4.89031
H       3.46693      0.86785     -5.40328
H       3.59662      0.50029     -3.68675
H      -4.14137     -6.13211     -2.12530
H      -1.50313     -3.12900     -5.61055
H      -1.24772     -2.05760     -6.98974
H      -0.16103     -3.41643     -6.71762
H       2.16077     -3.56126     -6.35925
H       2.38929     -2.15635     -7.39302
H       3.50031     -2.45230     -6.06057
H       4.96497     -2.39827     -3.78868
H       5.49478     -3.94218     -3.13141
H       4.31258     -3.90713     -4.43404
H       1.64845      1.64320     -2.91187
H       0.77812      2.24082     -4.33216
H      -0.10931      1.60436     -2.94888
H      -3.81939     -8.82405     -4.75505
H      -3.92936     -8.93210     -2.99553
H      -5.05172     -7.90247     -3.88231
H       0.33665     -5.61276     -1.02087
H       1.50355     -5.79330      0.29159
H       0.30111     -4.50805      0.35670
H      -2.74734     -2.96573     -2.03679
H      -3.59274     -4.16959     -1.04814
H      -1.85680     -3.88096     -0.84495
H      -1.89992      0.23958     -3.43547
H      -2.13449      0.32510     -5.18074