34
[6]2-
B        0.002386000     -0.002281000     -1.371712000
C       -1.450986000      0.348150000     -0.712140000
C       -1.450986000      0.348150000      0.712140000
B        0.002386000     -0.002281000      1.371712000
C        0.425373000     -1.436038000     -0.712105000
C        0.425373000     -1.436038000      0.712105000
C        1.030120000      1.083815000      0.712055000
C        1.030120000      1.083815000     -0.712055000
C        1.871007000      1.972280000     -1.387964000
C        2.710890000      2.859683000     -0.696323000
C        2.710890000      2.859683000      0.696323000
C        1.871007000      1.972280000      1.387964000
C       -2.639354000      0.638455000      1.387825000
C       -3.826269000      0.928221000      0.696330000
C       -3.826269000      0.928221000     -0.696330000
C       -2.639354000      0.638455000     -1.387825000
C        0.768243000     -2.610391000     -1.387811000
C        1.110195000     -3.783264000     -0.696345000
C        1.110195000     -3.783264000      0.696345000
C        0.768243000     -2.610391000      1.387811000
H        0.002148000     -0.002457000      2.615574000
H        0.002148000     -0.002457000     -2.615574000
H       -2.650756000      0.641770000     -2.479043000
H       -4.740462000      1.151569000     -1.243827000
H       -4.740462000      1.151569000      1.243827000
H       -2.650756000      0.641770000      2.479043000
H        1.879367000      1.980641000      2.479155000
H        3.357320000      3.543027000      1.244516000
H        3.357320000      3.543027000     -1.244516000
H        0.771503000     -2.621811000     -2.479026000
H        0.771503000     -2.621811000      2.479026000
H        1.373639000     -4.686805000      1.243732000
H        1.373639000     -4.686805000     -1.243732000
H        1.879367000      1.980641000     -2.479155000
34
[TS1]2-
B        0.245397000     -0.355316000      1.455830000
C       -1.092203000      0.850418000      0.328604000
C       -0.401228000      1.174708000     -0.859557000
B        0.333891000     -0.186213000     -1.437443000
C        1.661881000     -0.313581000      0.795684000
C        1.742755000     -0.305950000     -0.627962000
C       -0.730659000     -1.237553000     -0.810416000
C       -1.013605000     -0.730948000      0.614148000
C       -2.185896000     -1.395101000      1.281074000
C       -3.012832000     -2.250737000      0.577964000
C       -2.793990000     -2.620612000     -0.767253000
C       -1.618902000     -2.084897000     -1.408200000
C       -0.439089000      2.501008000     -1.288121000
C       -1.133527000      3.477054000     -0.555611000
C       -1.793721000      3.137469000      0.625090000
C       -1.762914000      1.812088000      1.077634000
C        2.835621000     -0.394515000      1.560935000
C        4.092947000     -0.475560000      0.958105000
C        4.178043000     -0.468111000     -0.434764000
C        3.015716000     -0.385514000     -1.208941000
H        0.497530000     -0.211019000     -2.666030000
H        0.112789000     -0.118491000      2.637446000
H       -2.285014000      1.530626000      1.991641000
H       -2.331750000      3.896146000      1.188753000
H       -1.159803000      4.505531000     -0.910538000
H        0.073253000      2.794030000     -2.204505000
H       -1.441560000     -2.347959000     -2.456573000
H       -3.431083000     -3.346680000     -1.267241000
H       -3.861035000     -2.691339000      1.109543000
H        2.764916000     -0.399962000      2.648630000
H        3.105948000     -0.381529000     -2.295261000
H        5.151172000     -0.523478000     -0.919160000
H        4.994084000     -0.538335000      1.563595000
H       -2.376268000     -1.197900000      2.337290000
34
[Int1]2-
B       -0.192710000     -1.531176000     -0.685266000
C       -0.897797000      1.096161000     -0.366635000
C       -0.119551000      1.283250000      0.806148000
B        0.262483000     -0.165506000      1.461512000
C        1.358878000     -1.203706000     -0.542538000
C        1.650874000     -0.550079000      0.690939000
C       -0.865487000     -1.141630000      0.731388000
C       -1.310985000     -0.321369000     -0.559886000
C       -2.668096000     -0.593862000     -1.051946000
C       -3.480720000     -1.521657000     -0.487125000
C       -3.122597000     -2.179438000      0.763582000
C       -1.925640000     -1.909803000      1.356357000
C        0.287753000      2.580332000      1.125431000
C       -0.063933000      3.679021000      0.327283000
C       -0.817587000      3.476099000     -0.828674000
C       -1.231193000      2.185204000     -1.178250000
C        2.413456000     -1.520620000     -1.408891000
C        3.743407000     -1.227725000     -1.074431000
C        4.028571000     -0.591795000      0.133775000
C        2.979567000     -0.245317000      0.999358000
H        0.324666000     -0.176814000      2.703561000
H       -0.558905000     -2.490751000     -1.351208000
H       -3.048728000      0.003826000     -1.881918000
H       -4.468399000     -1.702701000     -0.909149000
H       -3.865684000     -2.796521000      1.265255000
H       -1.748268000     -2.283266000      2.368417000
H        0.890304000      2.748502000      2.018740000
H        0.249182000      4.683556000      0.604784000
H       -1.091329000      4.320684000     -1.457725000
H       -1.818050000      2.040605000     -2.084138000
H        2.206856000     -2.015134000     -2.359142000
H        4.550280000     -1.498831000     -1.753239000
H        5.059950000     -0.369912000      0.402828000
H        3.215742000      0.261776000      1.936395000
34
[TS2]2-
B        0.571417000     -1.654261000     -0.698304000
C       -1.650474000      0.890125000     -0.207814000
C       -0.540302000      1.356010000      0.565527000
B        0.325788000      0.093943000      1.134941000
C        1.940271000     -0.934647000     -0.519757000
C        1.832480000      0.032737000      0.516859000
C       -0.460360000     -1.179798000      0.399380000
C       -1.711029000     -0.556640000     -0.248285000
C       -2.728795000     -1.375280000     -0.701205000
C       -2.770815000     -2.750923000     -0.360809000
C       -1.953607000     -3.153574000      0.757909000
C       -0.919648000     -2.383946000      1.213006000
C       -0.362927000      2.729730000      0.708360000
C       -1.229428000      3.659749000      0.105144000
C       -2.301977000      3.192517000     -0.659073000
C       -2.517604000      1.822339000     -0.817477000
C        3.152885000     -1.116347000     -1.207535000
C        4.272095000     -0.355667000     -0.877966000
C        4.174187000      0.598071000      0.144449000
C        2.973965000      0.790941000      0.828539000
H        0.340505000      0.070236000      2.385714000
H        0.352250000     -2.464195000     -1.573514000
H       -3.579652000     -0.942489000     -1.235570000
H       -3.631484000     -3.353731000     -0.644384000
H       -2.239994000     -4.051322000      1.311916000
H       -0.408175000     -2.638090000      2.143571000
H        0.474183000      3.103039000      1.300641000
H       -1.065535000      4.728398000      0.226275000
H       -2.977238000      3.900604000     -1.136703000
H       -3.360757000      1.479601000     -1.415926000
H        3.221671000     -1.860169000     -2.000621000
H        5.214018000     -0.496428000     -1.402580000
H        5.048169000      1.192646000      0.404610000
H        2.932502000      1.541103000      1.617883000
34
[Int2]2-
C        1.781282000     -3.387697000      0.033057000
C        2.370159000     -2.077827000      0.294049000
C        1.615003000     -0.972124000      0.032973000
C        0.224797000     -1.029361000     -0.373936000
C       -0.413689000     -2.411845000     -0.664030000
C        0.526943000     -3.533637000     -0.469105000
C       -1.760441000      0.595930000     -0.437893000
C       -2.143142000     -0.493363000      0.405052000
B       -0.963648000     -1.560566000      0.606374000
C       -2.682844000      1.619062000     -0.683445000
C       -3.958297000      1.615979000     -0.098992000
C       -4.327485000      0.561336000      0.735284000
C       -3.424788000     -0.483524000      0.975904000
C        2.016605000      0.455393000      0.085889000
C        0.996652000      1.301178000     -0.425573000
B       -0.243775000      0.393564000     -0.996888000
C        3.214701000      0.975089000      0.583437000
C        3.419717000      2.355976000      0.590105000
C        2.429544000      3.208033000      0.093876000
C        1.236687000      2.679288000     -0.412618000
H       -0.739222000     -2.030810000      1.715230000
H       -0.224903000      0.455222000     -2.252176000
H       -1.026973000     -2.493382000     -1.570847000
H        2.402328000     -4.271559000      0.176658000
H        3.411200000     -2.010240000      0.604949000
H        0.199245000     -4.532868000     -0.762300000
H       -2.408683000      2.448148000     -1.338101000
H       -4.654699000      2.429939000     -0.292688000
H       -5.314542000      0.548493000      1.194435000
H       -3.733756000     -1.302740000      1.626784000
H        3.984000000      0.311860000      0.974879000
H        4.345160000      2.767946000      0.985506000
H        2.588305000      4.284423000      0.104940000
H        0.481229000      3.363249000     -0.798907000
34
[TS3]2-
C        1.400308000     -3.431647000      0.421278000
C        2.193516000     -2.261660000      0.423164000
C        1.559850000     -1.090909000     -0.089492000
C        0.329819000     -1.090386000     -0.723878000
C       -0.508162000     -2.343585000     -0.888403000
C        0.136727000     -3.501066000     -0.131051000
C       -1.611513000      0.659834000     -0.439868000
C       -2.263805000     -0.447948000      0.180077000
B       -1.711950000     -1.911417000      0.053672000
C       -2.268365000      1.899318000     -0.439846000
C       -3.503660000      2.088125000      0.185736000
C       -4.129785000      1.011638000      0.818975000
C       -3.510058000     -0.236838000      0.809222000
C        2.054721000      0.303400000      0.024940000
C        1.109697000      1.230254000     -0.492245000
B       -0.151800000      0.393856000     -1.097994000
C        3.261474000      0.737072000      0.578908000
C        3.545445000      2.107847000      0.634457000
C        2.626500000      3.032641000      0.139862000
C        1.418787000      2.587762000     -0.422706000
H       -2.270490000     -2.764500000      0.719358000
H       -0.235577000      0.592606000     -2.330880000
H       -0.733634000     -2.569090000     -1.952228000
H        1.787383000     -4.324542000      0.918287000
H        3.137077000     -2.224801000      0.962143000
H       -0.422729000     -4.434244000     -0.051153000
H       -1.794437000      2.750965000     -0.928243000
H       -3.972755000      3.070093000      0.188342000
H       -5.088875000      1.147281000      1.314013000
H       -4.005857000     -1.076467000      1.296239000
H        3.980855000      0.020803000      0.971973000
H        4.482337000      2.450757000      1.068175000
H        2.846934000      4.097013000      0.190579000
H        0.715865000      3.326015000     -0.808817000
34
[Int3]2-
C        1.119085000      3.002601000      0.918142000
C       -0.179934000      2.626462000      0.910726000
C       -0.592371000      1.599620000     -0.042182000
C        0.203263000      1.215534000     -1.091463000
C        1.552211000      1.784858000     -1.295440000
C        2.112345000      2.444954000     -0.019258000
C        0.878620000     -1.166057000     -0.599530000
C        2.030558000     -0.564939000      0.001354000
B        2.561712000      0.893565000     -0.438065000
C        0.621531000     -2.519596000     -0.330480000
C        1.417359000     -3.290450000      0.522534000
C        2.518751000     -2.698209000      1.137116000
C        2.811711000     -1.360579000      0.861668000
C       -1.764660000      0.720469000      0.092863000
C       -1.660138000     -0.386677000     -0.795144000
B       -0.204895000     -0.294690000     -1.513013000
C       -2.859943000      0.857121000      0.950475000
C       -3.899344000     -0.080168000      0.896683000
C       -3.833978000     -1.149854000      0.004126000
C       -2.713085000     -1.298500000     -0.830288000
H        3.747378000      0.893024000     -0.760223000
H       -0.174467000     -0.632374000     -2.704859000
H        1.788903000      2.182247000     -2.287300000
H        1.449947000      3.778972000      1.610615000
H       -0.892682000      3.062538000      1.609510000
H        2.950674000      3.125465000     -0.179729000
H       -0.245423000     -2.990897000     -0.794315000
H        1.173431000     -4.334566000      0.709814000
H        3.148868000     -3.272442000      1.814007000
H        3.693415000     -0.915794000      1.325108000
H       -2.920044000      1.688462000      1.651056000
H       -4.760313000      0.028507000      1.552911000
H       -4.644777000     -1.874388000     -0.036125000
H       -2.670875000     -2.152671000     -1.506495000
34
[TS4]2-
C        1.291938000      3.500852000     -0.496864000
C        2.185572000      2.402872000     -0.392111000
C        1.572340000      1.167642000      0.042493000
C        0.290328000      1.086244000      0.514139000
C       -0.638686000      2.265344000      0.570311000
C       -0.034914000      3.480958000     -0.110876000
C       -1.605526000     -0.727444000      0.295413000
C       -2.540940000      0.344758000      0.140046000
B       -2.118918000      1.840758000      0.305710000
C       -2.044534000     -2.019428000     -0.041570000
C       -3.339020000     -2.275248000     -0.493251000
C       -4.258355000     -1.231518000     -0.619314000
C       -3.850267000      0.061372000     -0.300721000
C        2.152222000     -0.195917000     -0.001736000
C        1.213589000     -1.180239000      0.433684000
B       -0.137937000     -0.397494000      0.910470000
C        3.434962000     -0.560310000     -0.417381000
C        3.807267000     -1.912831000     -0.423193000
C        2.904774000     -2.887632000     -0.005660000
C        1.619990000     -2.512441000      0.429984000
H       -0.868753000      2.480219000      1.679762000
H       -2.980712000      2.692569000      0.241736000
H       -0.255082000     -0.525189000      2.157878000
H        1.664947000      4.422567000     -0.953189000
H        3.153797000      2.426688000     -0.887946000
H       -0.655041000      4.365476000     -0.264678000
H       -1.352740000     -2.854797000      0.054382000
H       -3.635242000     -3.292520000     -0.742120000
H       -5.271639000     -1.425624000     -0.962040000
H       -4.560667000      0.880516000     -0.407600000
H        4.147109000      0.197671000     -0.739481000
H        4.803529000     -2.198614000     -0.754425000
H        3.193927000     -3.936724000     -0.013546000
H        0.936400000     -3.290765000      0.770004000
34
[10]2-
C        1.099932000      3.539194000     -0.539408000
C        1.988460000      2.460336000     -0.513402000
C        1.522212000      1.234440000     -0.022633000
C        0.213148000      1.112502000      0.469188000
C       -0.715581000      2.163918000      0.381511000
C       -0.233369000      3.383479000     -0.123305000
C       -1.565688000     -0.787816000      0.310449000
C       -2.559915000      0.240359000      0.254222000
B       -2.241562000      1.766683000      0.767999000
C       -1.895655000     -2.068968000     -0.156077000
C       -3.162482000     -2.381518000     -0.662269000
C       -4.135964000     -1.386870000     -0.712131000
C       -3.821847000     -0.099823000     -0.259575000
C        2.181360000     -0.093553000     -0.009367000
C        1.284205000     -1.096695000      0.458126000
B       -0.114801000     -0.388524000      0.924662000
C        3.481429000     -0.404621000     -0.412430000
C        3.920004000     -1.731381000     -0.366483000
C        3.060139000     -2.732410000      0.087849000
C        1.761037000     -2.409806000      0.503312000
H       -2.373627000      1.798511000      2.008892000
H       -3.068273000      2.568669000      0.296012000
H       -0.193877000     -0.460085000      2.168245000
H        1.435883000      4.501040000     -0.923686000
H        3.002213000      2.577605000     -0.894032000
H       -0.910595000      4.233754000     -0.220735000
H       -1.141336000     -2.855851000     -0.127996000
H       -3.380773000     -3.387339000     -1.016990000
H       -5.127240000     -1.603777000     -1.106564000
H       -4.592094000      0.670499000     -0.316557000
H        4.154857000      0.375022000     -0.764273000
H        4.929722000     -1.981335000     -0.683586000
H        3.402369000     -3.764598000      0.122150000
H        1.116037000     -3.207509000      0.870353000
34
[Int1']2-
B       -0.414244000      0.744955000     -1.295006000
C        1.815022000      0.155589000     -0.172528000
C        1.489440000     -0.938315000      0.692454000
B        0.041009000     -0.609286000      1.395686000
C       -1.574238000     -0.223951000     -0.724971000
C       -1.272129000     -0.997092000      0.449917000
C        0.013578000      0.987384000      1.158326000
C        0.693103000      1.106868000     -0.150356000
C        0.197619000      2.253252000     -1.038394000
C       -0.331729000      3.413713000     -0.281457000
C       -0.766054000      3.302397000      0.994698000
C       -0.686401000      2.023176000      1.692339000
C        2.376632000     -2.002519000      0.761484000
C        3.574334000     -2.010594000      0.012124000
C        3.872277000     -0.936246000     -0.819711000
C        2.993410000      0.156773000     -0.916649000
C       -2.753451000     -0.512354000     -1.424582000
C       -3.646828000     -1.512330000     -1.014539000
C       -3.350989000     -2.265226000      0.116563000
C       -2.171229000     -2.000923000      0.827780000
H       -0.100806000     -1.060966000      2.539699000
H        0.078279000      0.300057000     -2.326962000
H        0.853503000      2.550057000     -1.859602000
H       -0.334948000      4.386670000     -0.774141000
H       -1.161140000      4.174636000      1.515107000
H       -1.210880000      1.904878000      2.641238000
H        2.152128000     -2.854905000      1.404119000
H        4.262366000     -2.850198000      0.086098000
H        4.796596000     -0.935410000     -1.394510000
H        3.231127000      0.989654000     -1.576661000
H       -2.985842000      0.055688000     -2.326380000
H       -4.560804000     -1.696645000     -1.576264000
H       -4.030872000     -3.046726000      0.451322000
H       -1.956743000     -2.592744000      1.718555000
34
[TS4']2-
C        2.356038000      3.072247000     -0.090857000
C        2.679499000      1.678418000     -0.301466000
C        1.723190000      0.756371000     -0.000584000
C        0.404428000      1.116104000      0.537631000
C        0.094048000      2.528675000      0.874423000
C        1.157224000      3.461363000      0.423007000
C       -1.788028000     -0.285365000      0.546763000
C       -1.979063000      0.726592000     -0.431086000
B       -0.700209000      1.668834000     -0.624771000
C       -2.839987000     -1.172312000      0.812755000
C       -4.052714000     -1.095646000      0.117660000
C       -4.231129000     -0.111415000     -0.856162000
C       -3.198250000      0.795607000     -1.119237000
C        1.838717000     -0.715879000     -0.080504000
C        0.733112000     -1.353492000      0.530694000
B       -0.287596000     -0.243205000      1.157640000
C        2.868517000     -1.449161000     -0.679125000
C        2.804471000     -2.842821000     -0.689555000
C        1.715724000     -3.493562000     -0.100962000
C        0.695272000     -2.751800000      0.502086000
H       -0.214155000      1.882176000     -1.720066000
H       -0.269765000     -0.306264000      2.402891000
H       -0.983601000      2.810464000     -0.108684000
H        3.118384000      3.821571000     -0.306648000
H        3.668308000      1.398367000     -0.659384000
H        1.002213000      4.529593000      0.591555000
H       -2.716572000     -1.947048000      1.570674000
H       -4.853459000     -1.800801000      0.333243000
H       -5.172479000     -0.043727000     -1.398022000
H       -3.353045000      1.567425000     -1.873734000
H        3.711337000     -0.943950000     -1.146887000
H        3.596210000     -3.420894000     -1.159952000
H        1.663694000     -4.580262000     -0.117123000
H       -0.144454000     -3.278335000      0.954916000
34
6C
C       -0.000186000      0.000477000      1.297476000
C       -1.080092000     -0.896408000      0.701255000
C       -1.080092000     -0.896408000     -0.701255000
C       -0.000186000      0.000477000     -1.297476000
C       -0.236755000      1.383971000      0.701237000
C       -0.236755000      1.383971000     -0.701237000
C        1.316273000     -0.486521000     -0.701239000
C        1.316273000     -0.486521000      0.701239000
C        2.437658000     -0.901777000      1.403596000
C        3.570662000     -1.321518000      0.696279000
C        3.570662000     -1.321518000     -0.696279000
C        2.437658000     -0.901777000     -1.403596000
C       -1.999490000     -1.660996000     -1.403688000
C       -2.928605000     -2.433277000     -0.696270000
C       -2.928605000     -2.433277000      0.696270000
C       -1.999490000     -1.660996000      1.403688000
C       -0.438167000      2.562657000      1.403677000
C       -0.641424000      3.753653000      0.696281000
C       -0.641424000      3.753653000     -0.696281000
C       -0.438167000      2.562657000     -1.403677000
H       -0.000107000      0.000471000     -2.388756000
H       -0.000107000      0.000471000      2.388756000
H       -1.998045000     -1.660047000      2.490477000
H       -3.652514000     -3.034834000      1.238038000
H       -3.652514000     -3.034834000     -1.238038000
H       -1.998045000     -1.660047000     -2.490477000
H        2.435909000     -0.901110000     -2.490381000
H        4.453207000     -1.648360000     -1.238236000
H        4.453207000     -1.648360000      1.238236000
H       -0.437894000      2.560837000      2.490465000
H       -0.437894000      2.560837000     -2.490465000
H       -0.799809000      4.681476000     -1.238032000
H       -0.799809000      4.681476000      1.238032000
H        2.435909000     -0.901110000      2.490381000
34
Int1C
C       -0.337173000     -1.416929000     -0.635535000
C       -0.757643000      1.175438000     -0.428719000
C        0.006237000      1.261842000      0.745133000
C        0.220608000     -0.125091000      1.344276000
C        1.135160000     -1.254628000     -0.544326000
C        1.483974000     -0.623758000      0.658492000
C       -0.901708000     -0.973403000      0.691927000
C       -1.302781000     -0.204572000     -0.586278000
C       -2.673152000     -0.437503000     -1.074543000
C       -3.494167000     -1.306841000     -0.448755000
C       -3.143028000     -1.925102000      0.826357000
C       -1.947720000     -1.703633000      1.411600000
C        0.562972000      2.471055000      1.139506000
C        0.328138000      3.608784000      0.361835000
C       -0.427291000      3.522593000     -0.808136000
C       -0.972591000      2.301380000     -1.214541000
C        2.119727000     -1.690239000     -1.424123000
C        3.461327000     -1.503435000     -1.077909000
C        3.806137000     -0.879044000      0.121899000
C        2.814731000     -0.420020000      0.995206000
H        0.245365000     -0.148253000      2.435714000
H       -0.743754000     -2.290378000     -1.136013000
H       -3.022584000      0.138354000     -1.927616000
H       -4.494108000     -1.475545000     -0.838459000
H       -3.905965000     -2.499094000      1.343843000
H       -1.743026000     -2.043730000      2.423415000
H        1.166029000      2.534849000      2.041172000
H        0.737440000      4.566223000      0.670440000
H       -0.598924000      4.412991000     -1.405769000
H       -1.564998000      2.241747000     -2.123122000
H        1.853840000     -2.179847000     -2.356798000
H        4.242589000     -1.852074000     -1.746963000
H        4.853112000     -0.747742000      0.379114000
H        3.084440000      0.081126000      1.920852000
34
Int2C
C        1.466122000      3.465888000     -0.031397000
C        2.173333000      2.226187000     -0.333617000
C        1.561957000      1.048486000     -0.089301000
C        0.160789000      1.000545000      0.347233000
C       -0.583780000      2.275669000      0.714738000
C        0.227417000      3.495786000      0.512605000
C       -1.559115000     -0.660277000      0.397460000
C       -2.021856000      0.410118000     -0.386344000
C       -0.985595000      1.473249000     -0.518838000
C       -2.370101000     -1.763237000      0.636403000
C       -3.642595000     -1.808162000      0.059762000
C       -4.097013000     -0.753123000     -0.732854000
C       -3.290791000      0.365749000     -0.956731000
C        2.015608000     -0.349227000     -0.131959000
C        1.017385000     -1.191637000      0.396407000
C       -0.162454000     -0.379703000      0.911040000
C        3.213532000     -0.883510000     -0.606612000
C        3.402751000     -2.263478000     -0.558359000
C        2.411417000     -3.098751000     -0.035307000
C        1.216487000     -2.565444000      0.453119000
H       -0.800949000      1.928428000     -1.487460000
H       -0.151225000     -0.393260000      2.008991000
H       -1.275836000      2.265467000      1.554297000
H        2.001215000      4.400424000     -0.176779000
H        3.203924000      2.274947000     -0.672911000
H       -0.194557000      4.441937000      0.840616000
H       -2.020553000     -2.585487000      1.254690000
H       -4.281091000     -2.670170000      0.229109000
H       -5.087966000     -0.799519000     -1.175021000
H       -3.650153000      1.188485000     -1.568588000
H        3.983686000     -0.235690000     -1.015679000
H        4.326875000     -2.694090000     -0.932250000
H        2.572484000     -4.172393000     -0.008284000
H        0.453167000     -3.219845000      0.864590000
34
10C
C        0.757220000      3.578901000     -0.527886000
C        1.755213000      2.599804000     -0.554873000
C        1.436590000      1.322763000     -0.093641000
C        0.159727000      1.080991000      0.406967000
C       -0.858010000      2.015750000      0.380886000
C       -0.542375000      3.293497000     -0.088015000
C       -1.360257000     -0.833766000      0.256590000
C       -2.428142000      0.088204000      0.270229000
C       -2.219111000      1.505840000      0.786639000
C       -1.565588000     -2.115920000     -0.250048000
C       -2.817878000     -2.501273000     -0.728963000
C       -3.877072000     -1.598851000     -0.705012000
C       -3.675280000     -0.310209000     -0.211730000
C        2.161935000      0.039934000     -0.072958000
C        1.298616000     -0.962431000      0.420999000
C       -0.032038000     -0.349062000      0.820888000
C        3.468004000     -0.265045000     -0.446491000
C        3.913867000     -1.581269000     -0.320900000
C        3.069522000     -2.571051000      0.186081000
C        1.761005000     -2.264303000      0.570935000
H       -2.288996000      1.498723000      1.884146000
H       -3.014317000      2.162171000      0.423199000
H       -0.111956000     -0.396961000      1.918969000
H        0.984216000      4.577901000     -0.889014000
H        2.740540000      2.830754000     -0.949163000
H       -1.307644000      4.064145000     -0.132809000
H       -0.744117000     -2.823849000     -0.281828000
H       -2.959485000     -3.503260000     -1.123063000
H       -4.854343000     -1.889708000     -1.078827000
H       -4.497256000      0.401465000     -0.209735000
H        4.130691000      0.507577000     -0.825927000
H        4.928678000     -1.836529000     -0.611371000
H        3.434110000     -3.588814000      0.288900000
H        1.124192000     -3.038629000      0.988334000
17
SiMe4
Si       0.000015000      0.000068000      0.000043000
C        0.857738000      1.505551000     -0.739523000
C        1.183885000     -0.887114000      1.166425000
C       -0.515004000     -1.171656000     -1.382339000
C       -1.526596000      0.553176000      0.955426000
H        0.354651000     -1.511255000     -1.957651000
H       -1.206162000     -0.681910000     -2.078812000
H       -1.018052000     -2.059609000     -0.981076000
H        1.751857000      1.213790000     -1.303418000
H        1.170058000      2.207141000      0.043351000
H        0.191326000      2.043583000     -1.424321000
H       -1.257704000      1.237764000      1.768832000
H       -2.048037000     -0.303920000      1.398241000
H       -2.235493000      1.074028000      0.300624000
H        2.083965000     -1.221715000      0.636844000
H        0.711247000     -1.770035000      1.613263000
H        1.501993000     -0.228557000      1.983585000
47
[H2BFlu]-
C        2.634902000      0.959162000      0.000000000
C        3.525063000     -0.131468000      0.000001000
C        2.977440000     -1.420648000     -0.000001000
C        1.593529000     -1.619961000     -0.000002000
C        0.738686000     -0.520975000     -0.000002000
C        1.249950000      0.799132000     -0.000001000
C       -0.738307000     -0.506132000     -0.000003000
C       -1.615204000     -1.592865000     -0.000002000
C       -2.989169000     -1.365476000     -0.000002000
C       -3.517289000     -0.062554000     -0.000002000
C       -2.611710000      1.008772000     -0.000004000
C       -1.224886000      0.818228000     -0.000004000
B        0.020492000      1.864129000     -0.000003000
H        0.026212000      2.591552000      0.999677000
H        0.026215000      2.591553000     -0.999682000
C       -5.042235000      0.131979000      0.000001000
C       -5.646680000     -0.526350000     -1.255353000
C       -5.646663000     -0.526290000      1.255396000
C       -5.445707000      1.613094000     -0.000032000
C        5.040752000      0.123289000      0.000001000
C        5.427562000      0.928400000     -1.255746000
C        5.427571000      0.928353000      1.255776000
C        5.856496000     -1.177238000     -0.000026000
H        3.042219000      1.969564000      0.000000000
H        3.624048000     -2.291994000     -0.000001000
H        1.200743000     -2.635161000     -0.000003000
H       -1.240606000     -2.614950000     -0.000002000
H       -3.659281000     -2.221590000     -0.000001000
H       -2.989352000      2.027952000     -0.000005000
H       -5.447447000     -1.602415000     -1.285278000
H       -5.231423000     -0.081593000     -2.166676000
H       -6.734552000     -0.387393000     -1.272720000
H       -5.447432000     -1.602354000      1.285367000
H       -6.734534000     -0.387328000      1.272774000
H       -5.231389000     -0.081492000      2.166691000
H       -5.074561000      2.137059000     -0.887406000
H       -5.074543000      2.137104000      0.887308000
H       -6.538643000      1.693427000     -0.000023000
H        4.919353000      1.897115000     -1.288446000
H        5.164140000      0.379477000     -2.166884000
H        6.508148000      1.116060000     -1.270581000
H        4.919368000      1.897070000      1.288513000
H        6.508158000      1.116007000      1.270614000
H        5.164149000      0.379398000      2.166895000
H        5.654022000     -1.786143000     -0.888085000
H        5.654014000     -1.786184000      0.888004000
H        6.925892000     -0.938091000     -0.000016000
26
[H4DBA]2-
H       -4.527535000      1.248035000     -0.861795000
C       -3.646057000      0.696921000     -0.538295000
H       -2.500290000      2.470618000     -0.142358000
C       -2.494778000      1.379311000     -0.128208000
C       -2.494778000     -1.379311000     -0.128208000
C       -1.334997000      0.712272000      0.298346000
C       -3.646057000     -0.696921000     -0.538295000
C       -1.334997000     -0.712272000      0.298346000
B        0.000000000      1.490712000      0.792766000
H       -4.527535000     -1.248035000     -0.861795000
H        0.000000000     -2.678930000      0.417807000
H       -2.500290000     -2.470618000     -0.142358000
C        1.334997000      0.712272000      0.298346000
H        0.000000000      2.678930000      0.417807000
C        2.494778000      1.379311000     -0.128208000
C        1.334997000     -0.712272000      0.298346000
H        2.500290000     -2.470618000     -0.142358000
B        0.000000000     -1.490712000      0.792766000
C        3.646057000      0.696921000     -0.538295000
H        2.500290000      2.470618000     -0.142358000
H        4.527535000      1.248035000     -0.861795000
C        3.646057000     -0.696921000     -0.538295000
H        4.527535000     -1.248035000     -0.861795000
C        2.494778000     -1.379311000     -0.128208000
H        0.000000000      1.507459000      2.044541000
H        0.000000000     -1.507459000      2.044541000
4
CF2O
F        0.0000000000      1.0733580000     -0.6398730000                 
F        0.0000000000     -1.0733580000     -0.6398730000                 
O        0.0000000000      0.0000000000      1.3289360000                 
C        0.0000000000      0.0000000000      0.1477040000
5
[CF3O]-
F        0.0000000000      1.2915900000     -0.4659430000                 
F       -1.1185500000     -0.6457950000     -0.4659430000                 
F        1.1185500000     -0.6457950000     -0.4659430000                 
O        0.0000000000      0.0000000000      1.4211880000                 
C        0.0000000000      0.0000000000      0.2018270000
32
S1
C       -2.7663000000     -2.8143080000     -0.6971600000                 
C       -2.7663000000     -2.8143080000      0.6971610000                 
C       -1.9192540000     -1.9528840000      1.4035090000                 
C       -1.0681330000     -1.0871370000      0.7188340000                 
C       -1.0681330000     -1.0871370000     -0.7188340000                 
C       -1.9192540000     -1.9528840000     -1.4035080000                 
B        0.0001920000     -0.0002620000      1.1114830000                 
C        1.4757490000     -0.3817490000      0.7188500000                 
C        1.4757490000     -0.3817490000     -0.7188500000                 
B        0.0001920000     -0.0002620000     -1.1114830000                 
C        2.6512310000     -0.6852560000      1.4035480000                 
C        3.8209030000     -0.9875420000      0.6971630000                 
C        3.8209030000     -0.9875420000     -0.6971630000                 
C        2.6512310000     -0.6852560000     -1.4035480000                 
C       -1.0552060000      3.8022840000     -0.6971630000                 
C       -1.0552060000      3.8022840000      0.6971620000                 
C       -0.7318940000      2.6382280000      1.4035080000                 
C       -0.4070160000      1.4684620000      0.7188440000                 
C       -0.4070160000      1.4684610000     -0.7188440000                 
C       -0.7318940000      2.6382280000     -1.4035090000                 
H        2.6616210000     -0.6879810000      2.4951170000                 
H        4.7355300000     -1.2238180000      1.2423780000                 
H        4.7355300000     -1.2238180000     -1.2423780000                 
H        2.6616210000     -0.6879820000     -2.4951160000                 
H       -1.9268110000     -1.9605290000     -2.4950770000                 
H       -3.4286080000     -3.4878820000     -1.2423900000                 
H       -3.4286080000     -3.4878820000      1.2423910000                 
H       -1.9268110000     -1.9605280000      2.4950780000                 
H       -0.7350080000      2.6485010000     -2.4950820000                 
H       -1.3081610000      4.7124260000     -1.2423990000                 
H       -1.3081610000      4.7124260000      1.2423970000                 
H       -0.7350080000      2.6485020000      2.4950810000
33
[S1(F)]-
C        2.3533800000     -1.3683700000      1.2007530000                 
C        3.4038340000     -1.9788240000      0.5018400000                 
C        3.4100820000     -1.9826500000     -0.8949030000                 
C        2.3615180000     -1.3734470000     -1.5989060000                 
C        1.3169430000     -0.7663560000     -0.9041840000                 
C        1.2949760000     -0.7534940000      0.5243520000                 
C        0.0125810000      3.9368490000      0.5018290000                 
C        0.0124850000      3.9441710000     -0.8949170000                 
C        0.0086260000      2.7314800000     -1.5989040000                 
C        0.0048850000      1.5232870000     -0.9042050000                 
C        0.0048700000      1.4978450000      0.5243450000                 
C        0.0088180000      2.7218980000      1.2007300000                 
B       -0.0000010000     -0.0002970000     -1.2539400000                 
C       -1.3219990000     -0.7577060000     -0.9040970000                 
C       -1.2999080000     -0.7449510000      0.5244580000                 
B        0.0000760000     -0.0002350000      1.2008870000                 
C       -2.3704000000     -1.3582520000     -1.5987530000                 
C       -3.4226820000     -1.9609230000     -0.8946670000                 
C       -3.4163260000     -1.9571370000      0.5020790000                 
C       -2.3620530000     -1.3532380000      1.2009370000                 
H        2.3492550000     -1.3656180000      2.2943760000                 
H        4.2219830000     -2.4540080000      1.0500050000                 
H        4.2293480000     -2.4586160000     -1.4392530000                 
H        2.3729830000     -1.3799240000     -2.6927740000                 
H       -2.3577260000     -1.3506530000      2.2945560000                 
H       -4.2373090000     -2.4273610000      1.0502860000                 
H       -4.2448340000     -2.4319420000     -1.4389690000                 
H       -2.3818770000     -1.3649210000     -2.6926200000                 
H        0.0086650000      2.7446690000     -2.6927740000                 
H        0.0154030000      4.8916540000     -1.4392750000                 
H        0.0155830000      4.8829790000      1.0499920000                 
H        0.0089630000      2.7169430000      2.2943530000                 
F        0.0001560000     -0.0001810000      2.6334060000
33
[S2]-
C        2.7266680000     -0.1509020000      1.3604700000                 
C        3.9372610000     -0.2182810000      0.6567600000                 
C        3.9396830000     -0.2187340000     -0.7400930000                 
C        2.7251980000     -0.1514320000     -1.4374250000                 
C        1.5240060000     -0.0845700000     -0.7340120000                 
C        1.4969280000     -0.0828090000      0.6947340000                 
C       -1.7797480000      3.5183850000      0.6567670000                 
C       -1.7807520000      3.5206080000     -0.7400870000                 
C       -1.2316410000      2.4352350000     -1.4373830000                 
C       -0.6885440000      1.3617420000     -0.7339830000                 
C       -0.6763830000      1.3374880000      0.6947530000                 
C       -1.2324650000      2.4364530000      1.3604610000                 
B        0.0002120000     -0.0001100000     -1.0714640000                 
C       -0.8348210000     -1.2774590000     -0.7339680000                 
C       -0.8197990000     -1.2546880000      0.6947610000                 
B        0.0002820000     -0.0000030000      1.3676750000                 
C       -1.4936080000     -2.2841740000     -1.4372580000                 
C       -2.1596170000     -3.3019150000     -0.7398270000                 
C       -2.1581840000     -3.2997780000      0.6570250000                 
C       -1.4941660000     -2.2852200000      1.3606010000                 
H        0.0002790000      0.0000000000      2.5935430000                 
H        2.7337700000     -0.1510750000      2.4547870000                 
H        4.8838580000     -0.2707600000      1.2018090000                 
H        4.8836880000     -0.2712850000     -1.2881790000                 
H        2.7320070000     -0.1519610000     -2.5315600000                 
H       -1.4981270000     -2.2909960000      2.4549210000                 
H       -2.6773940000     -4.0929390000      1.2021760000                 
H       -2.6774740000     -4.0929980000     -1.2878340000                 
H       -1.4975650000     -2.2898080000     -2.5313950000                 
H       -1.2346750000      2.4413160000     -2.5315210000                 
H       -2.2074720000      4.3642870000     -1.2881920000                 
H       -2.2077230000      4.3643310000      1.2018250000                 
H       -1.2357580000      2.4427630000      2.4547820000
34
[S2(F)]2-
B       -0.0000400000      0.0003930000      1.2087660000                 
C        0.0170810000     -1.4849430000      0.5416510000                 
C        0.0170800000     -1.4839090000     -0.8838150000                 
B        0.0000060000      0.0002970000     -1.5586220000                 
C       -1.2949430000      0.7281710000      0.5415710000                 
C       -1.2939870000      0.7275780000     -0.8839020000                 
C        1.2769250000      0.7571460000     -0.8838500000                 
C        1.2778220000      0.7577380000      0.5416020000                 
C        2.3263620000      1.3784970000      1.2305720000                 
C        3.3812740000      2.0031080000      0.5436610000                 
C        3.3858030000      2.0057730000     -0.8550900000                 
C        2.3360990000      1.3842010000     -1.5536530000                 
C        0.0310900000     -2.7147350000     -1.5535860000                 
C        0.0451250000     -3.9345490000     -0.8550010000                 
C        0.0450890000     -3.9292630000      0.5437490000                 
C        0.0309900000     -2.7033900000      1.2306420000                 
C       -2.3573690000      1.3249230000      1.2304930000                 
C       -3.4263020000      1.9251410000      0.5435210000                 
C       -3.4308790000      1.9276160000     -0.8552310000                 
C       -2.3671930000      1.3302600000     -1.5537530000                 
H        0.0000250000      0.0002880000     -2.7997720000                 
H        0.0308130000     -2.6945570000      2.3271760000                 
H        0.0559080000     -4.8758490000      1.0978110000                 
H        0.0559750000     -4.8853640000     -1.4016950000                 
H        0.0310760000     -2.7238160000     -2.6510560000                 
H        2.3439770000      1.3886600000     -2.6511200000                 
H        4.2040500000      2.4901400000     -1.4018060000                 
H        4.1958960000      2.4853230000      1.0977270000                 
H       -2.3496980000      1.3206170000      2.3270270000                 
H       -2.3751230000      1.3345230000     -2.6512220000                 
H       -4.2599660000      2.3931460000     -1.4019800000                 
H       -4.2517310000      2.3886780000      1.0975340000                 
H        2.3188300000      1.3738600000      2.3271050000                 
F       -0.0000290000      0.0005260000      2.6684530000
41
S3
S        0.9040330000      0.0007630000      2.3772540000                 
C        2.0422320000     -1.4015890000      2.4931800000                 
C        2.0416220000      1.4037250000      2.4915450000                 
C       -1.1070700000     -2.3134110000      1.2394590000                 
C       -1.9913800000     -3.3336190000      0.8659400000                 
C       -2.5412430000     -3.3487820000     -0.4147110000                 
C       -2.2264200000     -2.3289250000     -1.3207720000                 
C       -0.7484950000     -1.2984720000      0.3458300000                 
C       -1.3487030000     -1.3131530000     -0.9501170000                 
C       -1.1086450000      2.3128870000      1.2390970000                 
C       -0.7492780000      1.2981080000      0.3455580000                 
C       -1.3495790000      1.3121290000     -0.9503560000                 
C       -2.2279730000      2.3272590000     -1.3211680000                 
C       -2.5433990000      3.3470880000     -0.4152960000                 
C       -1.9936250000      3.3324400000      0.8653910000                 
C        1.3373510000      0.0001830000     -0.6511020000                 
C        0.7108440000      0.0000400000     -1.9359030000                 
C        1.4606540000      0.0003180000     -3.1102650000                 
C        2.8581180000      0.0006090000     -3.0503910000                 
C        3.4935780000      0.0005580000     -1.8105180000                 
C        2.7379860000      0.0003550000     -0.6309570000                 
B        0.2269800000      0.0000860000      0.5524210000                 
B       -0.8100630000     -0.0003960000     -1.6032090000                 
H        2.7860760000     -1.3699950000      1.6928580000                 
H        2.5153200000     -1.3830920000      3.4814730000                 
H        1.4335910000     -2.3050950000      2.3852760000                 
H        1.4326180000      2.3067680000      2.3818770000                 
H        2.5141540000      1.3870970000      3.4801420000                 
H        2.7858490000      1.3711570000      1.6916290000                 
H       -0.7237890000      2.3143650000      2.2633200000                 
H       -2.2558990000      4.1123410000      1.5821490000                 
H       -3.2300770000      4.1429590000     -0.7073420000                 
H       -2.6818620000      2.3286470000     -2.3142490000                 
H       -2.6802050000     -2.3307800000     -2.3139020000                 
H       -3.2274750000     -4.1450930000     -0.7065900000                 
H       -2.2530430000     -4.1136100000      1.5828220000                 
H       -0.7218690000     -2.3147010000      2.2635700000                 
H        0.9616830000      0.0002320000     -4.0814970000                 
H        3.4460880000      0.0007680000     -3.9693050000                 
H        4.5833790000      0.0006670000     -1.7539010000                 
H        3.2868980000      0.0002160000      0.3128970000
42
[S3(F)]-
S       -2.2486220000      0.0967370000      1.5345400000                 
F        2.9259110000     -0.0999710000     -1.6288890000                 
C       -3.2508540000     -1.3349060000      1.0616140000                 
C       -3.2505940000      1.4588470000      0.8862550000                 
C       -2.0587260000     -0.1247950000     -1.9606380000                 
C       -2.0179640000     -0.2128990000     -3.3607530000                 
C       -0.7856970000     -0.2521760000     -4.0135540000                 
C        0.3941120000     -0.2035190000     -3.2609060000                 
C        2.3921880000      2.3291810000      0.1214650000                 
C        2.1441700000      3.4132830000      0.9749410000                 
C        0.9661230000      3.4512070000      1.7226590000                 
C        0.0308400000      2.4128520000      1.5935620000                 
C        0.0314860000     -2.1979620000      1.8783560000                 
C        0.9672070000     -3.2120260000      2.1347120000                 
C        2.1457730000     -3.2653180000      1.3887790000                 
C        2.3934630000     -2.2943390000      0.4084230000                 
C        1.4716970000     -1.2754120000      0.1482550000                 
C        0.2560790000     -1.2403370000      0.8825700000                 
C       -0.8882060000     -0.0746930000     -1.1906310000                 
C        0.3637490000     -0.1160050000     -1.8649330000                 
C        0.2554530000      1.3403030000      0.7225250000                 
C        1.4709190000      1.2854690000     -0.0107020000                 
B       -0.6409280000      0.0252140000      0.4102650000                 
B        1.6763920000     -0.0559180000     -0.9124300000                 
H       -4.2200430000     -1.2818300000      1.5723740000                 
H       -3.3689120000     -1.3782960000     -0.0249280000                 
H       -2.6924030000     -2.2161100000      1.3946920000                 
H       -4.2028000000      1.4971230000      1.4293440000                 
H       -2.6711480000      2.3701710000      1.0685340000                 
H       -3.4041480000      1.3439060000     -0.1903430000                 
H        3.3271450000     -2.3172220000     -0.1610000000                 
H       -0.7448270000     -0.3207190000     -5.1044350000                 
H       -2.9492550000     -0.2501480000     -3.9321470000                 
H       -3.0508250000     -0.0974060000     -1.4988250000                 
H        1.3660500000     -0.2339730000     -3.7616650000                 
H        2.8781910000     -4.0548060000      1.5805570000                 
H        0.7741700000     -3.9503540000      2.9174930000                 
H       -0.8680300000     -2.1618120000      2.5052260000                 
H       -0.8679790000      2.4532970000      2.2211670000                 
H        0.7733220000      4.2799430000      2.4090830000                 
H        2.8759970000      4.2209340000      1.0679360000                 
H        3.3256080000      2.2822290000     -0.4468750000