86
1•W
Cu                -0.00000024   -0.24298713   -0.00000014
 W                  0.00000079    2.46744724   -0.00000018
 H                 -0.66669049    1.15292308   -0.93741270
 H                  0.66669168    1.15292240    0.93741160
 N                 -1.48034805   -1.57510592   -0.06966646
 C                 -1.25190444   -2.86853146   -0.09488602
 C                 -0.00000090   -3.48719582   -0.00000058
 H                 -0.00000111   -4.56301226   -0.00000078
 C                  1.25190288   -2.86853201    0.09488525
 N                  1.48034705   -1.57510662    0.06966604
 C                 -2.43551951   -3.83544496   -0.24534393
 C                  2.43551754   -3.83544592    0.24534316
 F                 -3.28509115   -3.76240513    0.79472211
 F                 -3.14542073   -3.57262584   -1.35688454
 F                 -2.05491280   -5.12076426   -0.33334825
 F                  2.05491030   -5.12076513    0.33334672
 F                  3.28508959   -3.76240584   -0.79472255
 F                  3.14541831   -3.57262742    1.35688421
 C                 -2.77671651   -1.01174377   -0.08649582
 C                 -3.45109989   -0.78424751    1.12265526
 C                 -4.68040696   -0.12958628    1.09029501
 H                 -5.20026291    0.04978302    2.02867120
 C                 -5.25281637    0.30944995   -0.10060039
 C                 -4.54330310    0.09851189   -1.28335715
 H                 -4.95816513    0.45469815   -2.22358696
 C                 -3.30853827   -0.54362152   -1.29943720
 C                 -2.85216560   -1.22060494    2.42754464
 H                 -3.10755417   -2.25853741    2.65386371
 H                 -3.21514022   -0.60367207    3.25319731
 H                 -1.76008820   -1.17067802    2.39932326
 C                 -6.59709232    0.97971638   -0.11393446
 H                 -7.40185523    0.24532176   -0.23079329
 H                 -6.68455870    1.68971391   -0.94038652
 H                 -6.78507073    1.52186876    0.81623855
 C                 -2.53379960   -0.70521946   -2.57104475
 H                 -1.55849514   -0.21452521   -2.48907963
 H                 -3.06889319   -0.26754518   -3.41623202
 H                 -2.34267967   -1.75672538   -2.79391783
 C                  2.77671576   -1.01174512    0.08649604
 C                  3.45109929   -0.78424851   -1.12265486
 C                  4.68040666   -0.12958787   -1.09029421
 H                  5.20026277    0.04978162   -2.02867027
 C                  5.25281627    0.30944735    0.10060147
 C                  4.54330290    0.09850882    1.28335811
 H                  4.95816515    0.45469420    2.22358815
 C                  3.30853777   -0.54362402    1.29943776
 C                  2.85216478   -1.22060531   -2.42754433
 H                  3.10755134   -2.25853841   -2.65386284
 H                  3.21514094   -0.60367348   -3.25319708
 H                  1.76008746   -1.17067628   -2.39932339
 C                  6.59709258    0.97971297    0.11393608
 H                  7.40185497    0.24531806    0.23079709
 H                  6.68455844    1.68971180    0.94038709
 H                  6.78507248    1.52186372   -0.81623758
 C                  2.53379920   -0.70522272    2.57104527
 H                  1.55849475   -0.21452839    2.48908055
 H                  3.06889288   -0.26754900    3.41623277
 H                  2.34267925   -1.75672878    2.79391771
 C                  1.59508465    2.03126507   -1.62101332
 H                  1.63152770    1.09624709   -2.15414910
 C                  2.32939429    2.32991155   -0.44411545
 H                  2.98130832    1.65244863    0.08207369
 C                  2.00863319    3.64291078   -0.04354148
 H                  2.39951833    4.15100953    0.82558491
 C                  1.09005844    4.17811039   -1.00360941
 H                  0.68841291    5.18022877   -1.00257097
 C                  0.81801467    3.17676595   -1.99002739
 H                  0.22883305    3.29044307   -2.88628755
 C                 -1.59508312    2.03126435    1.62101274
 H                 -1.63152648    1.09624602    2.15414789
 C                 -2.32939274    2.32991195    0.44411513
 H                 -2.98130702    1.65244964   -0.08207449
 C                 -2.00863128    3.64291139    0.04354217
 H                 -2.39951636    4.15101091   -0.82558380
 C                 -1.09005626    4.17810996    1.00361040
 H                 -0.68841041    5.18022822    1.00257268
 C                 -0.81801272    3.17676468    1.99002760
 H                 -0.22883098    3.29044093    2.88628779

68
2•W W                  0.00000182    1.89716515   -0.00000080
 Cu                 0.00000008   -0.81579788   -0.00000286
 N                  1.45246477   -2.13818331   -0.19739667
 C                  1.26003454   -3.45039565   -0.15760174
 C                 -0.00000251   -4.04493821   -0.00000485
 H                 -0.00000350   -5.12786189   -0.00000511
 C                 -1.26003834   -3.45039345    0.15759298
 N                 -1.45246645   -2.13818071    0.19739004
 C                  2.44250064   -4.37368954   -0.29595937
 H                  3.12496865   -4.02089446   -1.07353722
 H                  2.12752700   -5.38673779   -0.54486721
 H                  3.00582072   -4.41683599    0.64031659
 C                 -2.44250574   -4.37368550    0.29595191
 H                 -3.12497055   -4.02089128    1.07353300
 H                 -2.12753330   -5.38673509    0.54485596
 H                 -3.00582895   -4.41682826   -0.64032230
 C                  2.72418056   -1.58417838   -0.24482958
 C                  3.10923299   -0.79681966   -1.33672273
 F                  2.32005986   -0.73131877   -2.41091163
 C                  4.27264559   -0.04635512   -1.32611366
 F                  4.58468718    0.72674377   -2.36726008
 C                  5.12087922   -0.09441807   -0.22733066
 F                  6.24450929    0.62224031   -0.21482369
 C                  4.78690955   -0.89345246    0.85801346
 F                  5.59147515   -0.93841786    1.91981582
 C                  3.60449495   -1.61770349    0.84242088
 F                  3.27719900   -2.32369923    1.93080494
 C                 -2.72418171   -1.58417469    0.24482716
 C                 -3.10923216   -0.79682071    1.33672435
 F                 -2.32005597   -0.73132276    2.41091118
 C                 -4.27264570   -0.04635746    1.32612133
 F                 -4.58468542    0.72673693    2.36727162
 C                 -5.12088206   -0.09441694    0.22734027
 F                 -6.24451300    0.62224021    0.21483899
 C                 -4.78691391   -0.89344611   -0.85800822
 F                 -5.59148176   -0.93840747   -1.91980902
 C                 -3.60449837   -1.61769568   -0.84242160
 F                 -3.27720400   -2.32368602   -1.93080962
 C                  1.94944827    1.60252015    1.30152710
 H                  2.67180985    0.83296725    1.08363179
 C                  0.81797962    1.45621775    2.14312918
 H                  0.54986876    0.56213422    2.68508593
 C                  0.07686946    2.67576650    2.13297186
 H                 -0.79320993    2.89552932    2.73143126
 C                  0.78654907    3.57724007    1.27010520
 H                  0.52181266    4.60713408    1.08667865
 C                  1.93695150    2.90194155    0.74138072
 H                  2.68244537    3.31201713    0.07728902
 C                 -0.81799314    1.45620630   -2.14311906
 H                 -0.54989859    0.56211291   -2.68506763
 C                 -0.07686462    2.67574493   -2.13297987
 H                  0.79321431    2.89548860   -2.73144688
 C                 -0.78652789    3.57723866   -1.27012122
 H                 -0.52177537    4.60713071   -1.08670684
 C                 -1.93693835    2.90196338   -0.74138505
 H                 -2.68242177    3.31205724   -0.07729280
 C                 -1.94945731    1.60253602   -1.30151529
 H                 -2.67182933    0.83299661   -1.08360749
 H                 -0.92341354    0.57454985    0.64904525
 H                  0.92341459    0.57454570   -0.64904306

66
3•W
W                  2.45814290   -0.42972708   -0.01617137
 Cu                -0.16541908   -0.51296619   -0.04122148
 H                  1.14411057   -0.18611361    1.11272357
 O                 -1.13059535   -2.31836602   -0.01003682
 C                 -2.38614999   -2.35444555   -0.04237736
 C                 -3.31006190   -1.31384343   -0.07738602
 H                 -4.35257928   -1.58550109   -0.10758070
 C                 -2.99961523    0.06110442   -0.05798733
 N                 -1.79360509    0.56105266   -0.03345748
 C                 -2.93791423   -3.78703159   -0.03097069
 F                 -4.27848385   -3.85891393   -0.10011169
 F                 -2.56245041   -4.42163963    1.09345961
 C                 -4.20145600    1.01559206   -0.06360725
 F                 -5.37510420    0.37111474   -0.13936405
 F                 -4.24220541    1.76554037    1.05109382
 C                 -1.46714642    1.93696328    0.03826930
 C                 -1.25861748    2.52650025    1.29446780
 C                 -0.79560312    3.83953963    1.34305249
 H                 -0.63734526    4.29992849    2.31560558
 C                 -0.51132208    4.56753139    0.18915661
 C                 -1.45591927    1.72566286    2.54563702
 H                 -1.18936721    2.30718621    3.43024492
 H                 -0.83338377    0.82410114    2.52513728
 H                 -2.48896218    1.39169583    2.65708046
 C                 -0.04021486    5.99164031    0.26702352
 H                 -0.88202100    6.68939152    0.19603158
 H                  0.64933505    6.23207844   -0.54636654
 H                  0.47077503    6.19479076    1.21138530
 C                  1.97486351   -2.50518480    1.00485327
 H                  1.09746444   -2.65672024    1.61460087
 C                  3.23499704   -2.00897232    1.44114833
 H                  3.51697442   -1.79716039    2.46084873
 C                  4.08057954   -1.94989390    0.28180012
 H                  5.12646914   -1.68552509    0.27849571
 C                  2.12591968    1.89228561    0.24783852
 H                  1.25399672    2.30392293    0.73306706
 C                  3.33184168    1.47815886    0.88537627
 H                  3.56917917    1.59491915    1.93134707
 C                  4.20078450    0.99028466   -0.14622898
 H                  5.21898504    0.66136620   -0.00823622
 C                  3.51116453    1.07057572   -1.40143724
 H                  3.90141945    0.80796738   -2.37277143
 C                  2.23986094    1.64587231   -1.13846103
 H                  1.46472977    1.83222707   -1.86411509
 F                 -2.44743409   -4.48609823   -1.06861628
 F                 -4.15469882    1.85844788   -1.10951132
 C                 -1.15604057    2.63016246   -1.14105091
 C                 -0.68733431    3.93688950   -1.04120384
 H                 -0.44701441    4.47611851   -1.95475660
 C                 -1.28473328    1.94732307   -2.46898520
 H                 -0.87861167    2.56527273   -3.27274707
 H                 -0.76011754    0.98506659   -2.46653366
 H                 -2.32766121    1.72801934   -2.70714429
 C                  2.02872899   -2.72985050   -0.39037517
 H                  1.19332356   -3.06567544   -0.98558751
 C                  3.32242472   -2.37767308   -0.86004079
 H                  3.68077231   -2.48180655   -1.87257288
 H                  1.19327880   -0.57137490   -1.21517427

59
1•C2H4
Cu                 0.00000000   -0.99187000   -0.00002700
 N                  1.46777300    0.26100000   -0.00003400
 C                  1.25375200    1.55796100   -0.00001300
 C                  0.00000000    2.18106000   -0.00000800
 H                 -0.00000100    3.25705500   -0.00000600
 C                 -1.25375300    1.55796000   -0.00000200
 N                 -1.46777300    0.26100000    0.00000700
 C                  2.45852800    2.50803800    0.00000800
 C                 -2.45853000    2.50803600    0.00000400
 C                  2.75090700   -0.35101900   -0.00001100
 C                  3.32519800   -0.73373800    1.21905800
 C                  4.52416700   -1.44079600    1.19444500
 C                  5.14955300   -1.79150800    0.00002800
 C                  4.52421200   -1.44078900   -1.19440800
 C                  3.32524100   -0.73373100   -1.21905900
 C                 -2.75090600   -0.35102100    0.00000700
 C                 -3.32522200   -0.73373300   -1.21905200
 C                 -4.52419200   -1.44079000   -1.19441800
 C                 -5.14955400   -1.79150800    0.00001000
 C                 -4.52418600   -1.44079700    1.19443500
 C                 -3.32521500   -0.73374000    1.21906500
 C                  0.69062300   -2.87552800   -0.00004700
 C                 -0.69061500   -2.87553100   -0.00003000
 H                 -1.26010300   -3.00008900    0.91692300
 H                  1.26013500   -3.00008500    0.91689000
 H                  1.26011100   -3.00007600   -0.91700000
 H                 -1.26012700   -3.00008500   -0.91696800
 F                  3.23244800    2.32418500   -1.08234800
 F                  3.23239400    2.32419700    1.08240800
 F                  2.09895100    3.80104100   -0.00001000
 F                 -2.09895300    3.80103900    0.00000500
 F                 -3.23242200    2.32419300   -1.08237600
 F                 -3.23242300    2.32418400    1.08238000
 H                  4.97810000   -1.73191500   -2.13885000
 H                  4.97802200   -1.73193100    2.13890000
 H                 -4.97806800   -1.73191800   -2.13886500
 H                 -4.97805400   -1.73193000    2.13888500
 C                 -6.46505500   -2.51696300    0.00001000
 H                 -6.57511100   -3.15064900    0.88363000
 H                 -7.30314000   -1.81111800    0.00006200
 H                 -6.57515300   -3.15057200   -0.88365800
 C                 -2.63031700   -0.42587900   -2.51129700
 H                 -1.60298600   -0.80787400   -2.50433100
 H                 -3.15471500   -0.87437400   -3.35704700
 H                 -2.55914000    0.64932100   -2.68715900
 C                 -2.63030300   -0.42589300    2.51130900
 H                 -2.55915500    0.64930700    2.68718900
 H                 -3.15468200   -0.87441600    3.35705600
 H                 -1.60296300   -0.80785900    2.50432500
 C                  2.63026300   -0.42589600    2.51129100
 H                  1.60293300   -0.80789400    2.50429900
 H                  3.15464400   -0.87439700    3.35704800
 H                  2.55908000    0.64930200    2.68715900
 C                  2.63035600   -0.42587600   -2.51131600
 H                  2.55918800    0.64932500   -2.68717700
 H                  3.15476700   -0.87437200   -3.35705700
 H                  1.60302500   -0.80786700   -2.50436500
 C                  6.46505400   -2.51696400    0.00005300
 H                  6.57516300   -3.15058500   -0.88360600
 H                  7.30314000   -1.81112000    0.00010500
 H                  6.57509900   -3.15063700    0.88368200

42
2•C2H4
Cu                 0.00000100    0.40654000   -0.08759100
 N                  1.45539000   -0.67230400    0.58102700
 C                  1.26502100   -1.77876600    1.29301600
 C                  0.00000000   -2.27135900    1.63491200
 H                  0.00000000   -3.16958900    2.23850600
 C                 -1.26502000   -1.77877100    1.29300800
 N                 -1.45538900   -0.67230800    0.58102100
 C                  2.46073100   -2.55680900    1.77256500
 H                  2.92975800   -3.08670400    0.93879500
 H                  2.17713100   -3.29438400    2.52208400
 H                  3.21432400   -1.89366400    2.20494300
 C                 -2.46073000   -2.55682300    1.77254400
 H                 -3.21433400   -1.89368400    2.20491200
 H                 -2.17713200   -3.29439300    2.52206900
 H                 -2.92974000   -3.08672300    0.93876900
 C                  2.74866700   -0.27611700    0.22632500
 C                  3.47613500   -0.92327600   -0.77315000
 F                  2.96624600   -2.01112800   -1.35749000
 C                  4.71441300   -0.46159400   -1.19244500
 F                  5.38388900   -1.10152500   -2.14919000
 C                  5.25533700    0.67963600   -0.61650500
 F                  6.44087300    1.13253700   -1.01577600
 C                  4.55108400    1.34865900    0.37546900
 F                  5.06491900    2.44634600    0.92707700
 C                  3.31971000    0.86587300    0.79013500
 F                  2.65605800    1.53164100    1.73805900
 C                 -2.74866700   -0.27612000    0.22632100
 C                 -3.31971200    0.86586300    0.79014300
 F                 -2.65606200    1.53162200    1.73807400
 C                 -4.55108600    1.34865000    0.37548000
 F                 -5.06492500    2.44633000    0.92709800
 C                 -5.25533700    0.67963600   -0.61650200
 F                 -6.44087300    1.13254000   -1.01576900
 C                 -4.71441100   -0.46158700   -1.19245400
 F                 -5.38388300   -1.10150900   -2.14920700
 C                 -3.47613200   -0.92327000   -0.77316100
 F                 -2.96624000   -2.01111600   -1.35751100
 C                 -0.69134400    1.98562400   -1.10968400
 C                  0.69133600    1.98563700   -1.10967200
 H                  1.25431200    1.60396900   -1.95737000
 H                 -1.25429800    1.60395200   -1.95739400
 H                 -1.24733900    2.60082300   -0.40793800
 H                  1.24730700    2.60084100   -0.40791400

39
3•C2H4
Cu                 0.45722300    1.73292600    0.00002200
 C                  2.70695600    0.05535900    0.00000100
 C                  1.93941300   -1.10012200    0.00001800
 H                  2.46353800   -2.04148600    0.00002300
 C                  0.53063000   -1.13585300    0.00002300
 N                 -0.24684000   -0.08503400    0.00002100
 C                  4.23292900   -0.09591700   -0.00002000
 C                 -0.09902800   -2.53793000    0.00002300
 C                 -1.67014100   -0.12740600    0.00000200
 C                 -2.35338700   -0.04834300    1.21996400
 C                 -3.74272600    0.03709400    1.19450900
 C                 -4.45884300    0.06643300   -0.00003900
 C                 -3.74269100    0.03708500   -1.19456600
 C                 -2.35335300   -0.04835200   -1.21998100
 C                  0.18484500    3.72679400   -0.00000100
 C                 -1.02781300    3.06741300    0.00004200
 H                 -1.58731900    2.90542400   -0.91726000
 H                  0.62027200    4.10513700   -0.92080700
 H                  0.62032200    4.10517400    0.92076600
 H                 -1.58726900    2.90545600    0.91738000
 F                  4.75885500    0.49398600    1.08307300
 F                  4.75882000    0.49394700   -1.08315200
 F                  4.64087100   -1.37615600   -0.00000300
 F                  0.82334200   -3.51033800    0.00005100
 F                 -0.86779800   -2.73083700    1.08262500
 F                 -0.86775200   -2.73085600   -1.08260900
 H                 -4.27931300    0.08938500    2.13882500
 H                 -4.27925200    0.08937000   -2.13889800
 C                 -5.96011800    0.11653800   -0.00006100
 H                 -6.34556500    0.63100800   -0.88377900
 H                 -6.38608300   -0.89288000   -0.00002300
 H                 -6.34558800    0.63108200    0.88360400
 C                 -1.59623600   -0.01144400    2.51350800
 H                 -0.84789000    0.78937300    2.51050700
 H                 -2.26791500    0.15554300    3.35729200
 H                 -1.05341300   -0.94174400    2.69227400
 C                 -1.59616300   -0.01145600   -2.51350200
 H                 -1.05330900   -0.94174400   -2.69223700
 H                 -2.26782000    0.15550000   -3.35731000
 H                 -0.84783800    0.78938200   -2.51049200
 O                  2.34127100    1.26366700   -0.00000300  
86
1•W_-61
Cu                 0.00000000    0.22902900   -0.00000100
 W                  0.00000200   -2.52395300   -0.00000100
 H                 -1.08863900   -1.20092300   -0.35249900
 H                  1.08864100   -1.20092100    0.35249500
 N                  1.49245600    1.58850000    0.01799100
 C                  1.25776400    2.87741700   -0.01595500
 C                 -0.00000200    3.49483100   -0.00000100
 H                 -0.00000300    4.56967500   -0.00000100
 C                 -1.25776800    2.87741400    0.01595400
 N                 -1.49245900    1.58849800   -0.01799100
 C                  2.44434300    3.86136700   -0.08450400
 C                 -2.44434800    3.86136200    0.08450200
 F                  3.23822800    3.76945000    0.99343900
 F                  3.20922700    3.63306400   -1.16311400
 F                  2.06042200    5.14255100   -0.15976800
 F                 -2.06042900    5.14254900    0.15976500
 F                 -3.23823200    3.76944600   -0.99344000
 F                 -3.20923200    3.63306200    1.16311400
 C                  2.80117000    1.03998700    0.05622600
 C                  3.41331500    0.79196000    1.29139500
 C                  4.65481600    0.16184300    1.30882100
 H                  5.12893900   -0.03096500    2.26842900
 C                  5.29844600   -0.23176000    0.14099600
 C                  4.64970500   -0.00286600   -1.07064200
 H                  5.12291100   -0.32449900   -1.99551600
 C                  3.40471000    0.61387300   -1.13620500
 C                  2.74077700    1.18650500    2.57851400
 H                  2.93925500    2.23242700    2.82211700
 H                  3.09982500    0.57748700    3.41166900
 H                  1.65416900    1.08509600    2.50887100
 C                  6.66027500   -0.87346000    0.18226800
 H                  7.44995800   -0.11787700    0.11858900
 H                  6.80350600   -1.56550300   -0.65128100
 H                  6.81368100   -1.42916200    1.11047500
 C                  2.69448400    0.78479900   -2.44935400
 H                  1.75088800    0.22969400   -2.44913800
 H                  3.30598400    0.41906200   -3.27670300
 H                  2.45068700    1.83073500   -2.64225500
 C                 -2.80117200    1.03998400   -0.05622400
 C                 -3.41331800    0.79195700   -1.29139200
 C                 -4.65481700    0.16183700   -1.30881800
 H                 -5.12894100   -0.03097200   -2.26842500
 C                 -5.29844600   -0.23176800   -0.14099200
 C                 -4.64970300   -0.00287100    1.07064500
 H                 -5.12290900   -0.32450600    1.99552000
 C                 -3.40471000    0.61387000    1.13620700
 C                 -2.74078300    1.18650300   -2.57851300
 H                 -2.93926500    2.23242300   -2.82211800
 H                 -3.09982800    0.57748200   -3.41166600
 H                 -1.65417400    1.08509900   -2.50887000
 C                 -6.66027400   -0.87347000   -0.18226100
 H                 -7.44995800   -0.11788800   -0.11857000
 H                 -6.80349900   -1.56552100    0.65128100
 H                 -6.81368400   -1.42916300   -1.11047400
 C                 -2.69448300    0.78479700    2.44935600
 H                 -1.75088700    0.22969300    2.44914000
 H                 -3.30598100    0.41906000    3.27670500
 H                 -2.45068800    1.83073200    2.64225500
 C                 -1.13551000   -2.11723400    1.99152000
 H                 -1.67578500   -1.20294500    2.17197500
 C                  0.20913200   -2.35910200    2.36290900
 H                  0.86869700   -1.65299100    2.83980200
 C                  0.55844500   -3.66067000    1.94983200
 H                  1.51728200   -4.13405400    2.09658900
 C                 -0.59999200   -4.24484800    1.34453200
 H                 -0.67822000   -5.25722300    0.97939300
 C                 -1.66065000   -3.28550600    1.35729700
 H                 -2.68163500   -3.44104800    1.04761400
 C                  1.13551500   -2.11723400   -1.99152300
 H                  1.67579200   -1.20294500   -2.17197700
 C                 -0.20912600   -2.35910100   -2.36291100
 H                 -0.86869100   -1.65299300   -2.83980600
 C                 -0.55844100   -3.66066800   -1.94983300
 H                 -1.51727700   -4.13405200   -2.09659100
 C                  0.59999600   -4.24484900   -1.34453200
 H                  0.67822400   -5.25722400   -0.97939400
 C                  1.66065500   -3.28550600   -1.35729700
 H                  2.68164000   -3.44104800   -1.04761300