76
fac-(cP)-[1H], E=-3718.03827235, H=-3717.391619, G=-3717.500994
6       -0.999483000     -1.978478000     -1.905403000
6        0.671889000      1.194866000     -1.971817000
6        0.408039000     -2.554152000     -1.769820000
6        1.640287000      0.036502000     -2.217410000
6       -2.781950000      0.051973000     -0.844024000
6       -3.150413000      0.292589000     -2.163256000
6       -4.129818000      1.229666000     -2.466168000
6       -4.761009000      1.929174000     -1.452703000
6       -4.407035000      1.690263000     -0.132195000
6       -3.424385000      0.765081000      0.167157000
6       -2.646101000     -2.387787000      0.474376000
6       -2.698303000     -2.471884000      1.861701000
6       -3.593278000     -3.328723000      2.485695000
6       -4.448138000     -4.113888000      1.730218000
6       -4.414317000     -4.028551000      0.345499000
6       -3.526171000     -3.166657000     -0.275561000
6       -0.788058000      2.765743000     -0.003647000
6       -1.285704000      3.036233000      1.269393000
6       -2.204285000      4.052848000      1.467060000
6       -2.661317000      4.796515000      0.388838000
6       -2.193565000      4.516370000     -0.884759000
6       -1.255569000      3.512818000     -1.079242000
6        1.984273000      2.495721000      0.252318000
6        2.145237000      2.915792000      1.572210000
6        3.235740000      3.678993000      1.949671000
6        4.197442000      4.031334000      1.013744000
6        4.052539000      3.619109000     -0.299964000
6        2.952073000      2.861621000     -0.678230000
6        1.651608000     -0.186173000      2.013914000
6        3.113022000     -2.011351000     -0.855402000
6        4.120038000     -1.243089000     -0.270801000
6        5.411831000     -1.728962000     -0.171919000
6        5.713705000     -2.999651000     -0.643044000
6        4.718522000     -3.775578000     -1.213920000
6        3.424688000     -3.283785000     -1.322436000
6        0.402378000     -2.188449000      1.584326000
1       -2.575235000      4.255000000      2.464361000
1       -0.964927000      2.427665000      2.106109000
1       -4.889829000      2.236903000      0.667593000
1       -3.138228000      0.599892000      1.199041000
1       -3.387936000      5.585336000      0.539623000
1       -2.556159000      5.082358000     -1.733940000
1       -4.400826000      1.405044000     -3.500101000
1       -5.524010000      2.660685000     -1.687964000
1       -3.540773000     -3.096680000     -1.356050000
1       -5.087083000     -4.630042000     -0.253339000
1       -2.034455000     -1.857296000      2.455504000
1        6.721987000     -3.385373000     -0.558375000
1        6.181510000     -1.119863000      0.285267000
1        3.338382000      3.991914000      2.981171000
1        1.412973000      2.637829000      2.319563000
1        3.888433000     -0.257756000      0.119202000
1        4.946127000     -4.770427000     -1.576297000
1        2.865829000      2.567041000     -1.715271000
1        4.795383000      3.888851000     -1.040543000
1        5.055249000      4.622894000      1.308348000
1       -2.689649000     -0.249080000     -2.978364000
1       -0.896297000      3.320421000     -2.081798000
1       -5.143018000     -4.787366000      2.216562000
1       -3.616342000     -3.382414000      3.566997000
1        2.662118000     -3.907534000     -1.770590000
25       0.349596000     -0.565953000      0.852742000
15       1.442324000     -1.288117000     -0.927398000
15      -1.517026000     -1.168868000     -0.314672000
15       0.504918000      1.479892000     -0.158125000
8        2.453324000     -0.023049000      2.823228000
8        0.528490000     -3.230756000      2.060233000
1       -0.676613000      0.022323000      1.907211000
1       -1.706823000     -2.734502000     -2.242103000
1       -0.981208000     -1.203012000     -2.671993000
1        0.978503000      2.089180000     -2.515799000
1       -0.333010000      0.944642000     -2.319033000
1        0.807415000     -2.834001000     -2.746826000
1        0.400137000     -3.445251000     -1.137745000
1        1.522863000     -0.382614000     -3.219095000
1        2.671411000      0.384564000     -2.141008000
76
fac-(sP)-[1H], E=-3718.047065, H=-3717.400652, G=-3717.511596
6       -0.783846000     -1.867527000     -1.984387000
6        0.877570000      1.306587000     -1.864409000
6        0.628075000     -2.415229000     -1.809473000
6        1.911034000      0.198566000     -2.044923000
6       -2.717600000     -0.013981000     -0.868889000
6       -3.107333000      0.231236000     -2.180989000
6       -4.139830000      1.118350000     -2.460339000
6       -4.801784000      1.763546000     -1.430551000
6       -4.421979000      1.525778000     -0.116537000
6       -3.387743000      0.650815000      0.158583000
6       -2.482161000     -2.538668000      0.256875000
6       -2.454463000     -2.903087000      1.596942000
6       -3.303325000     -3.888427000      2.083591000
6       -4.192460000     -4.522267000      1.233022000
6       -4.240504000     -4.157364000     -0.106128000
6       -3.397932000     -3.170142000     -0.585669000
6       -0.701887000      2.806007000      0.049533000
6       -1.027264000      3.293119000      1.314790000
6       -2.008804000      4.256057000      1.471202000
6       -2.683235000      4.747805000      0.362153000
6       -2.369172000      4.268960000     -0.898650000
6       -1.384168000      3.304025000     -1.054998000
6        2.096477000      2.547455000      0.341622000
6        3.219194000      1.968973000      0.922154000
6        4.374959000      2.709583000      1.127935000
6        4.421468000      4.043997000      0.760480000
6        3.306342000      4.634488000      0.182004000
6        2.156763000      3.891747000     -0.028918000
6       -0.598450000      0.086246000      2.290316000
6        3.247361000     -1.949116000     -0.705193000
6        3.897596000     -1.972864000      0.523769000
6        5.164510000     -2.527030000      0.640244000
6        5.793498000     -3.063830000     -0.471246000
6        5.154510000     -3.043178000     -1.703569000
6        3.890930000     -2.488589000     -1.819191000
6        0.676679000     -2.061046000      1.708006000
1       -2.247902000      4.622653000      2.461706000
1       -0.501991000      2.921788000      2.186423000
1       -4.925439000      2.032702000      0.696791000
1       -3.097078000      0.480998000      1.187990000
1       -3.453222000      5.499783000      0.482398000
1       -2.895150000      4.641545000     -1.768784000
1       -4.429128000      1.295860000     -3.489083000
1       -5.607349000      2.453806000     -1.648135000
1       -3.471564000     -2.879891000     -1.627138000
1       -4.942258000     -4.638350000     -0.776425000
1       -1.768906000     -2.412303000      2.273096000
1        6.780815000     -3.499490000     -0.380009000
1        5.656683000     -2.541764000      1.604669000
1        5.237833000      2.238738000      1.582647000
1        3.180903000      0.931426000      1.225217000
1        3.405281000     -1.555252000      1.392878000
1        5.641948000     -3.460795000     -2.575856000
1        1.295297000      4.370311000     -0.478491000
1        3.330417000      5.678951000     -0.103874000
1        5.320185000      4.624968000      0.927663000
1       -2.622602000     -0.272510000     -3.007057000
1       -1.160292000      2.944540000     -2.050326000
1       -4.852583000     -5.293564000      1.610134000
1       -3.264066000     -4.158162000      3.131521000
1        3.407562000     -2.475830000     -2.788968000
25       0.343443000     -0.513976000      0.896611000
15       1.598384000     -1.183094000     -0.846488000
15      -1.394474000     -1.187019000     -0.366791000
15       0.605426000      1.534186000     -0.051106000
8       -1.160892000      0.438068000      3.233018000
8        0.973408000     -3.021175000      2.272453000
1        1.615833000     -0.148121000      1.725228000
1       -1.454978000     -2.621979000     -2.393089000
1       -0.754340000     -1.043728000     -2.699385000
1        1.204190000      2.233500000     -2.339009000
1       -0.079624000      1.021680000     -2.305340000
1        1.083652000     -2.639909000     -2.775609000
1        0.621603000     -3.336266000     -1.221098000
1        1.934188000     -0.170759000     -3.072238000
1        2.907678000      0.582633000     -1.816687000
76
mer,anti-(CO)-[1H] E=-3718.047226, H=-3717.400709, G=-3717.514218
25      -0.169952000      0.400004000      0.185031000
15       0.239022000     -1.150256000     -1.400413000
6       -2.365898000     -0.519688000     -2.087368000
6        2.128737000      0.788560000     -2.134269000
6       -1.301603000     -1.581861000     -2.332529000
6        1.453934000     -0.487783000     -2.646304000
15      -2.299146000      0.046397000     -0.331679000
6       -3.494786000      1.439636000     -0.385214000
6       -3.036101000      2.715760000     -0.703869000
6       -3.917046000      3.780563000     -0.806853000
6       -5.272357000      3.586653000     -0.587227000
6       -5.740604000      2.321516000     -0.268033000
6       -4.858849000      1.255848000     -0.169102000
6       -3.235011000     -1.212617000      0.612482000
6       -3.293883000     -1.048160000      1.996244000
6       -3.967976000     -1.958079000      2.791157000
6       -4.581294000     -3.062863000      2.216129000
6       -4.521518000     -3.243288000      0.844424000
6       -3.857623000     -2.320349000      0.046981000
15       1.915438000      1.000983000     -0.311460000
6        2.469247000      2.739692000     -0.121678000
6        1.576258000      3.756089000     -0.458024000
6        1.953635000      5.085854000     -0.378043000
6        3.229880000      5.422078000      0.050395000
6        4.124114000      4.420577000      0.391976000
6        3.748205000      3.087598000      0.302786000
6        3.288879000      0.061055000      0.449051000
6        3.316504000     -0.011188000      1.842074000
6        4.276881000     -0.764453000      2.493766000
6        5.218953000     -1.474541000      1.760478000
6        5.198365000     -1.414460000      0.377344000
6        4.242404000     -0.646324000     -0.274032000
6       -0.010780000     -0.645097000      1.624868000
8        0.052055000     -1.285479000      2.582775000
6        0.955308000     -2.806161000     -1.071868000
6        1.674586000     -3.042544000      0.093570000
6        2.270508000     -4.274983000      0.321972000
6        2.152265000     -5.289557000     -0.612980000
6        1.439429000     -5.065740000     -1.783253000
6        0.848915000     -3.834005000     -2.010275000
6       -0.493561000      1.803149000      1.244144000
8       -0.690102000      2.681605000      1.960925000
1       -0.372002000      1.287326000     -1.136136000
1       -3.361451000     -0.861298000     -2.376348000
1       -2.153686000      0.380002000     -2.667677000
1        3.176429000      0.850482000     -2.431148000
1        1.633357000      1.666120000     -2.548916000
1       -1.104681000     -1.716930000     -3.397477000
1       -1.635261000     -2.542658000     -1.936433000
1        0.923340000     -0.293075000     -3.579590000
1        2.189569000     -1.265678000     -2.850582000
1       -1.978011000      2.872554000     -0.868288000
1       -3.541390000      4.766547000     -1.051195000
1       -5.960885000      4.419514000     -0.659561000
1       -6.796937000      2.161068000     -0.090811000
1       -5.241876000      0.276338000      0.087442000
1       -2.802646000     -0.197725000      2.455585000
1       -4.005144000     -1.810866000      3.863263000
1       -5.099717000     -3.782349000      2.837724000
1       -4.994236000     -4.104217000      0.387840000
1       -3.836521000     -2.479078000     -1.023527000
1        0.574217000      3.498573000     -0.778725000
1        1.245919000      5.862293000     -0.641164000
1        3.523541000      6.462061000      0.121837000
1        5.121606000      4.674095000      0.729331000
1        4.460858000      2.318546000      0.571503000
1        2.568486000      0.520491000      2.419274000
1        4.283171000     -0.807862000      3.575730000
1        5.963291000     -2.075254000      2.268301000
1        5.925021000     -1.970261000     -0.202176000
1        4.244832000     -0.620723000     -1.355800000
1        1.781241000     -2.260907000      0.831596000
1        2.825844000     -4.436384000      1.237432000
1        2.613607000     -6.252923000     -0.433798000
1        1.343392000     -5.853073000     -2.520902000
1        0.301509000     -3.676017000     -2.932187000
76
mer,syn-(CO)-[1H], E=-3718.044005, H=-3717.397762, G=-3717.510174
25      -0.016034000     -0.873445000      0.104877000
15       0.008493000      0.797414000      1.586679000
6       -2.551811000     -0.192929000      2.071557000
6        2.537220000     -0.272755000      2.073559000
6       -1.501138000      0.751228000      2.674800000
6        1.495401000      0.669522000      2.697710000
15      -2.207525000     -0.542078000      0.289439000
6       -3.454720000     -1.834936000     -0.062836000
6       -3.050229000     -3.154386000     -0.232795000
6       -3.986144000     -4.156436000     -0.447121000
6       -5.335744000     -3.847288000     -0.497289000
6       -5.749419000     -2.531992000     -0.334368000
6       -4.814783000     -1.533083000     -0.120037000
6       -2.889648000      0.897339000     -0.612268000
6       -2.740332000      0.914991000     -1.998687000
6       -3.178323000      1.995194000     -2.742561000
6       -3.759647000      3.087220000     -2.109709000
6       -3.907447000      3.083055000     -0.733834000
6       -3.479607000      1.990460000      0.010070000
15       2.182960000     -0.596090000      0.288485000
6        3.399740000     -1.913616000     -0.077796000
6        2.966127000     -3.223624000     -0.249212000
6        3.879200000     -4.244289000     -0.473806000
6        5.234673000     -3.963340000     -0.532904000
6        5.677163000     -2.657704000     -0.368383000
6        4.765316000     -1.640177000     -0.143783000
6        2.897707000      0.834769000     -0.601268000
6        2.762961000      0.858774000     -1.989027000
6        3.226817000      1.933454000     -2.725176000
6        3.819796000      3.013763000     -2.083124000
6        3.952073000      3.003855000     -0.705685000
6        3.498310000      1.916624000      0.030573000
6       -0.031385000     -2.163472000      1.331403000
8       -0.040642000     -3.017834000      2.114451000
6        0.054513000      2.557945000      1.070519000
6        0.034519000      2.914446000     -0.270423000
6        0.065482000      4.250075000     -0.646006000
6        0.119987000      5.243790000      0.316660000
6        0.138384000      4.899231000      1.662274000
6        0.104572000      3.566327000      2.033959000
6       -0.028366000     -1.847606000     -1.390481000
8       -0.034716000     -2.402152000     -2.400485000
1       -0.001493000      0.181925000     -1.070261000
1       -3.569356000      0.165093000      2.234707000
1       -2.488029000     -1.176271000      2.540908000
1        3.558215000      0.075120000      2.236295000
1        2.468980000     -1.262084000      2.529431000
1       -1.210427000      0.416285000      3.671213000
1       -1.895159000      1.762206000      2.775292000
1        1.172411000      0.291166000      3.668308000
1        1.912644000      1.662907000      2.859378000
1       -1.996528000     -3.399955000     -0.200933000
1       -3.656794000     -5.179432000     -0.580142000
1       -6.066295000     -4.628339000     -0.668450000
1       -6.802680000     -2.283597000     -0.379390000
1       -5.146746000     -0.507612000     -0.007413000
1       -2.259522000      0.080144000     -2.495140000
1       -3.056597000      1.991769000     -3.818670000
1       -4.090472000      3.939434000     -2.690353000
1       -4.351931000      3.933210000     -0.231422000
1       -3.601478000      2.013325000      1.085111000
1        1.907595000     -3.446660000     -0.210381000
1        3.527502000     -5.259637000     -0.608091000
1        5.947310000     -4.758897000     -0.712492000
1        6.735025000     -2.431226000     -0.420194000
1        5.119310000     -0.622242000     -0.030349000
1        2.274181000      0.033105000     -2.493110000
1        3.116533000      1.934883000     -3.802516000
1        4.171294000      3.861723000     -2.657810000
1        4.404261000      3.845595000     -0.196078000
1        3.607119000      1.935755000      1.107151000
1       -0.003551000      2.135842000     -1.021211000
1        0.049742000      4.508429000     -1.697380000
1        0.146744000      6.286280000      0.023874000
1        0.178649000      5.670561000      2.421742000
1        0.117045000      3.311944000      3.088652000
76
mer-(cP)-[1H], E=-3718.038979, H=-3717.393141, G=-3717.506827
25      -0.010726000     -0.826900000      0.056398000
15       0.007539000      0.789703000      1.574247000
6       -2.543884000     -0.244364000      2.079138000
6        2.535505000     -0.303130000      2.077220000
6       -1.482947000      0.684514000      2.687697000
6        1.484717000      0.630070000      2.698109000
15      -2.213876000     -0.600064000      0.293848000
6       -3.398940000     -1.959529000     -0.024704000
6       -2.939327000     -3.196223000     -0.459722000
6       -3.828661000     -4.240147000     -0.678683000
6       -5.184273000     -4.054756000     -0.464854000
6       -5.653914000     -2.820269000     -0.033998000
6       -4.767098000     -1.779938000      0.180938000
6       -3.018047000      0.779769000     -0.602320000
6       -3.236931000      0.640173000     -1.972599000
6       -3.769232000      1.680494000     -2.713548000
6       -4.087390000      2.883651000     -2.097575000
6       -3.875134000      3.033736000     -0.737765000
6       -3.345485000      1.987382000      0.004778000
15       2.196317000     -0.639167000      0.290078000
6        3.357147000     -2.015727000     -0.041973000
6        2.874304000     -3.241622000     -0.482235000
6        3.744419000     -4.299485000     -0.711108000
6        5.103917000     -4.138799000     -0.501612000
6        5.596584000     -2.915283000     -0.065206000
6        4.728953000     -1.860923000      0.159490000
6        3.021681000      0.735325000     -0.594978000
6        3.242382000      0.603159000     -1.965627000
6        3.792273000      1.641357000     -2.696797000
6        4.126239000      2.834791000     -2.070480000
6        3.911724000      2.977651000     -0.710215000
6        3.364475000      1.933488000      0.022405000
6       -0.004052000     -0.206782000     -1.637375000
8       -0.000217000      0.038531000     -2.762499000
6        0.037581000      2.572970000      1.140810000
6        0.015286000      2.963463000     -0.190768000
6        0.037479000      4.307681000     -0.535371000
6        0.084783000      5.276511000      0.452714000
6        0.104939000      4.898936000      1.789833000
6        0.080280000      3.557005000      2.129136000
6       -0.020406000     -2.190762000      1.206111000
8       -0.025976000     -3.135895000      1.870378000
1       -0.023428000     -2.073270000     -0.895272000
1       -3.554927000      0.135751000      2.232107000
1       -2.500371000     -1.225920000      2.553932000
1        3.550508000      0.066323000      2.229483000
1        2.484948000     -1.288375000      2.543464000
1       -1.166388000      0.311021000      3.662076000
1       -1.880941000      1.686463000      2.846466000
1        1.148163000      0.234664000      3.656965000
1        1.901384000      1.618241000      2.891344000
1       -1.879896000     -3.336395000     -0.634202000
1       -3.458031000     -5.198631000     -1.020300000
1       -5.878124000     -4.868361000     -0.637043000
1       -6.713833000     -2.668327000      0.128535000
1       -5.144586000     -0.815209000      0.499796000
1       -2.986870000     -0.291776000     -2.466074000
1       -3.931787000      1.553910000     -3.776636000
1       -4.498784000      3.699913000     -2.678257000
1       -4.115251000      3.969167000     -0.247812000
1       -3.182048000      2.134687000      1.064242000
1        1.811773000     -3.361809000     -0.652907000
1        3.355957000     -5.249306000     -1.057046000
1        5.782900000     -4.963175000     -0.681645000
1        6.659605000     -2.782805000      0.094075000
1        5.124275000     -0.904760000      0.482465000
1        2.980301000     -0.321252000     -2.466994000
1        3.956300000      1.520725000     -3.760354000
1        4.551538000      3.649345000     -2.643506000
1        4.163300000      3.905857000     -0.212359000
1        3.198901000      2.075346000      1.082281000
1       -0.019146000      2.210027000     -0.965836000
1        0.019939000      4.591995000     -1.579896000
1        0.104443000      6.326107000      0.186025000
1        0.139587000      5.652585000      2.567160000
1        0.094894000      3.275245000      3.176929000
75
fac-(cP)-[1+], E=-3717.285014, H=-3716.644475, G=-3716.753565
6       -1.018572000     -1.943181000     -1.913198000
6        0.632813000      1.235877000     -1.938135000
6        0.384021000     -2.523984000     -1.758198000
6        1.608282000      0.085486000     -2.195998000
6       -2.866036000      0.059502000     -0.875996000
6       -3.178239000      0.350346000     -2.199492000
6       -4.162256000      1.282377000     -2.500805000
6       -4.846078000      1.927556000     -1.485381000
6       -4.544918000      1.639586000     -0.161633000
6       -3.562274000      0.715316000      0.138539000
6       -2.658249000     -2.393077000      0.477154000
6       -2.669433000     -2.454025000      1.867050000
6       -3.518862000     -3.326846000      2.529523000
6       -4.363574000     -4.151546000      1.805229000
6       -4.366550000     -4.092279000      0.418560000
6       -3.526350000     -3.212693000     -0.241651000
6       -0.813647000      2.776259000      0.091030000
6       -1.286376000      2.974232000      1.386669000
6       -2.256631000      3.927446000      1.643803000
6       -2.778354000      4.679840000      0.602260000
6       -2.327571000      4.474625000     -0.692194000
6       -1.344612000      3.531346000     -0.948793000
6        2.012934000      2.546595000      0.254848000
6        2.211228000      2.927018000      1.581284000
6        3.314124000      3.677741000      1.945992000
6        4.246609000      4.051538000      0.989045000
6        4.063501000      3.675340000     -0.330827000
6        2.950713000      2.931653000     -0.698211000
6        1.862228000     -0.253111000      1.838974000
6        3.105399000     -1.986885000     -0.858491000
6        4.159675000     -1.155564000     -0.479149000
6        5.441888000     -1.660226000     -0.357600000
6        5.684996000     -3.003883000     -0.606286000
6        4.642565000     -3.837405000     -0.976545000
6        3.356195000     -3.333523000     -1.102418000
6        0.442429000     -2.226370000      1.523182000
1       -2.609336000      4.079369000      2.655977000
1       -0.890478000      2.383418000      2.205861000
1       -5.074601000      2.139599000      0.638534000
1       -3.342168000      0.495122000      1.176857000
1       -3.540502000      5.423119000      0.798865000
1       -2.739027000      5.054488000     -1.508472000
1       -4.397313000      1.494951000     -3.536032000
1       -5.614255000      2.652571000     -1.722008000
1       -3.564638000     -3.162587000     -1.322802000
1       -5.031264000     -4.729451000     -0.150649000
1       -2.007989000     -1.819721000      2.445690000
1        6.687418000     -3.400460000     -0.508332000
1        6.251401000     -1.005625000     -0.061503000
1        3.449294000      3.966351000      2.980415000
1        1.497350000      2.635442000      2.342700000
1        3.982892000     -0.105830000     -0.268995000
1        4.827668000     -4.886332000     -1.169357000
1        2.832056000      2.664419000     -1.739670000
1        4.784662000      3.965253000     -1.084341000
1        5.113760000      4.633962000      1.272890000
1       -2.676162000     -0.148759000     -3.017278000
1       -0.997495000      3.394418000     -1.964913000
1       -5.022788000     -4.839383000      2.319241000
1       -3.514296000     -3.365235000      3.611208000
1        2.557238000     -4.002853000     -1.392730000
25       0.360315000     -0.544587000      0.871307000
15       1.444582000     -1.270373000     -0.948518000
15      -1.606080000     -1.154724000     -0.352535000
15       0.521185000      1.565797000     -0.140188000
8        2.807128000     -0.164879000      2.472369000
8        0.611225000     -3.288278000      1.911490000
1       -1.723268000     -2.700816000     -2.252427000
1       -0.996144000     -1.171125000     -2.681738000
1        0.920729000      2.126348000     -2.497853000
1       -0.378734000      0.980650000     -2.259057000
1        0.789984000     -2.816384000     -2.727962000
1        0.364879000     -3.411625000     -1.123190000
1        1.487692000     -0.324149000     -3.200438000
1        2.637331000      0.439814000     -2.126241000
75
fac-(sP)-[1+], E=-3717.294969, H=-3716.653949, G=-3716.764307
6       -0.728578000     -1.929169000     -1.962826000
6        0.692074000      1.398523000     -1.990374000
6        0.729718000     -2.354489000     -1.837067000
6        1.800248000      0.366841000     -2.192415000
6       -2.711711000     -0.137116000     -0.820551000
6       -3.116757000      0.086019000     -2.133245000
6       -4.174416000      0.941891000     -2.410106000
6       -4.842231000      1.580788000     -1.379825000
6       -4.450445000      1.361094000     -0.067171000
6       -3.395524000      0.510858000      0.208416000
6       -2.348748000     -2.674943000      0.337611000
6       -2.286447000     -2.991653000      1.689496000
6       -3.075250000     -4.004855000      2.215861000
6       -3.936572000     -4.711001000      1.394566000
6       -4.017572000     -4.394124000      0.045000000
6       -3.235116000     -3.380650000     -0.477608000
6       -0.857200000      2.929052000     -0.053786000
6       -1.098605000      3.471681000      1.207369000
6       -2.068494000      4.443478000      1.376100000
6       -2.809464000      4.881505000      0.286828000
6       -2.573303000      4.346967000     -0.968630000
6       -1.600491000      3.373678000     -1.141140000
6        1.940233000      2.407107000      0.404083000
6        2.561803000      1.870234000      1.529105000
6        3.762109000      2.389683000      1.989507000
6        4.346112000      3.457392000      1.327935000
6        3.728027000      4.008428000      0.212765000
6        2.531443000      3.486719000     -0.247780000
6       -0.650769000      0.064382000      2.239879000
6        3.352894000     -1.643808000     -0.820779000
6        4.015631000     -1.510203000      0.394859000
6        5.325005000     -1.944660000      0.531696000
6        5.978404000     -2.519420000     -0.546483000
6        5.324413000     -2.657356000     -1.763242000
6        4.018509000     -2.220011000     -1.901882000
6        0.802321000     -2.042286000      1.574004000
1       -2.245945000      4.860918000      2.358899000
1       -0.520325000      3.141530000      2.062673000
1       -4.965658000      1.855782000      0.745878000
1       -3.116051000      0.343359000      1.240150000
1       -3.569373000      5.641276000      0.418381000
1       -3.150105000      4.682942000     -1.820779000
1       -4.479083000      1.099157000     -3.437190000
1       -5.667649000      2.246731000     -1.596835000
1       -3.334637000     -3.131753000     -1.527407000
1       -4.698942000     -4.933851000     -0.600249000
1       -1.627469000     -2.448484000      2.351796000
1        6.999511000     -2.862994000     -0.440248000
1        5.831915000     -1.837813000      1.482012000
1        4.234571000      1.964652000      2.865666000
1        2.101666000      1.055559000      2.085371000
1        3.509477000     -1.066085000      1.243712000
1        5.833795000     -3.108392000     -2.605150000
1        2.052444000      3.926036000     -1.115362000
1        4.181336000      4.849109000     -0.296691000
1        5.282350000      3.867008000      1.684996000
1       -2.632072000     -0.413126000     -2.961253000
1       -1.440047000      2.962254000     -2.128501000
1       -4.550651000     -5.503278000      1.803449000
1       -3.012603000     -4.238594000      3.270877000
1        3.518816000     -2.331320000     -2.856676000
25       0.381786000     -0.441631000      0.838633000
15       1.660189000     -1.028263000     -0.988720000
15      -1.371129000     -1.289983000     -0.348740000
15       0.404255000      1.636623000     -0.195006000
8       -1.267053000      0.362683000      3.154838000
8        1.118858000     -3.041314000      2.028756000
1       -1.343802000     -2.748048000     -2.332273000
1       -0.796268000     -1.122976000     -2.693990000
1        0.940613000      2.341338000     -2.479612000
1       -0.253709000      1.049832000     -2.410663000
1        1.156454000     -2.576099000     -2.816459000
1        0.830968000     -3.250373000     -1.219829000
1        1.811221000     -0.010441000     -3.216369000
1        2.772922000      0.826851000     -2.006933000
75
mer,anti-(CO)-[1+], E=-3717.284060, H=-3716.644832, G=-3716.758364
25      -0.309174000      0.498655000      0.178620000
15       0.332253000     -1.141954000     -1.348176000
6       -2.327247000     -0.926780000     -2.067540000
6        1.857979000      1.116533000     -2.074545000
6       -1.142814000     -1.883349000     -2.159340000
6        1.202878000     -0.154842000     -2.651636000
15      -2.447484000     -0.172578000     -0.390096000
6       -3.723384000      1.101756000     -0.629352000
6       -3.325518000      2.393905000     -0.961720000
6       -4.266558000      3.381002000     -1.205103000
6       -5.617646000      3.083681000     -1.111220000
6       -6.023382000      1.799719000     -0.778074000
6       -5.082181000      0.811009000     -0.540286000
6       -3.223392000     -1.401124000      0.694886000
6       -3.404223000     -1.043890000      2.030974000
6       -4.000722000     -1.923642000      2.915735000
6       -4.412388000     -3.175282000      2.478617000
6       -4.232629000     -3.538729000      1.154199000
6       -3.644130000     -2.653830000      0.261915000
15       1.855467000      1.188965000     -0.229349000
6        2.421520000      2.889273000      0.087451000
6        1.505434000      3.930600000     -0.046832000
6        1.899951000      5.244452000      0.137549000
6        3.216340000      5.530753000      0.469291000
6        4.133382000      4.501150000      0.609212000
6        3.741062000      3.184986000      0.416677000
6        3.204372000      0.128897000      0.350239000
6        3.307897000     -0.089065000      1.723112000
6        4.299241000     -0.912648000      2.226751000
6        5.189334000     -1.535047000      1.362372000
6        5.091935000     -1.322483000     -0.003162000
6        4.105655000     -0.489137000     -0.508890000
6       -0.140665000     -0.467649000      1.658981000
8       -0.060909000     -1.051394000      2.641183000
6        1.402065000     -2.575580000     -1.037109000
6        1.750583000     -2.948109000      0.254877000
6        2.542568000     -4.065079000      0.472844000
6        2.988754000     -4.820734000     -0.598387000
6        2.640563000     -4.459553000     -1.892793000
6        1.850749000     -3.344514000     -2.111608000
6       -0.828093000      1.856236000      1.255558000
8       -1.151809000      2.653111000      2.006914000
1       -3.264754000     -1.403990000     -2.358013000
1       -2.191409000     -0.078099000     -2.744903000
1        2.866783000      1.269377000     -2.459538000
1        1.290731000      2.001145000     -2.372966000
1       -0.926565000     -2.158318000     -3.193204000
1       -1.346695000     -2.807446000     -1.614679000
1        0.463550000      0.115336000     -3.407874000
1        1.939726000     -0.786666000     -3.146025000
1       -2.270334000      2.640494000     -1.018417000
1       -3.946203000      4.384040000     -1.456324000
1       -6.355313000      3.855383000     -1.290549000
1       -7.077633000      1.566641000     -0.699605000
1       -5.409669000     -0.185972000     -0.272450000
1       -3.081936000     -0.068963000      2.379728000
1       -4.140003000     -1.634976000      3.949558000
1       -4.872751000     -3.866887000      3.172517000
1       -4.554289000     -4.513081000      0.809001000
1       -3.526030000     -2.954164000     -0.771214000
1        0.470549000      3.718960000     -0.290473000
1        1.177544000      6.043968000      0.034315000
1        3.524913000      6.556905000      0.623698000
1        5.160676000      4.720499000      0.870792000
1        4.467432000      2.390417000      0.530138000
1        2.611680000      0.389235000      2.402249000
1        4.373488000     -1.073930000      3.294492000
1        5.958647000     -2.187643000      1.755055000
1        5.782788000     -1.807898000     -0.680327000
1        4.044034000     -0.337315000     -1.578787000
1        1.424569000     -2.362860000      1.100699000
1        2.812996000     -4.338092000      1.484574000
1        3.607737000     -5.692313000     -0.427403000
1        2.983472000     -5.049348000     -2.733385000
1        1.586074000     -3.078350000     -3.128493000
75
mer,syn-(CO)-[1+], E=-3717.296196, H=-3716.656613, G=-3716.767568
25      -0.150273000     -0.828029000      0.112114000
15       0.045228000      0.746059000      1.761714000
6       -2.645420000      0.083303000      2.102560000
6        2.530550000     -0.464859000      2.080707000
6       -1.521081000      0.921658000      2.727391000
6        1.380051000      0.179148000      2.881280000
15      -2.348296000     -0.313605000      0.329136000
6       -3.710388000     -1.447608000     -0.071674000
6       -3.493806000     -2.822104000     -0.055934000
6       -4.537083000     -3.699160000     -0.308542000
6       -5.803332000     -3.208433000     -0.584970000
6       -6.026427000     -1.839094000     -0.607816000
6       -4.986402000     -0.961329000     -0.351820000
6       -2.703532000      1.186219000     -0.632167000
6       -2.429567000      1.138642000     -2.000414000
6       -2.596933000      2.263742000     -2.788824000
6       -3.035452000      3.451104000     -2.218219000
6       -3.312795000      3.505254000     -0.861832000
6       -3.148353000      2.377727000     -0.070743000
15       2.119496000     -0.772012000      0.301062000
6        3.206954000     -2.164791000     -0.131229000
6        2.705302000     -3.462595000     -0.137821000
6        3.539420000     -4.535452000     -0.411323000
6        4.880875000     -4.318816000     -0.683768000
6        5.388132000     -3.027382000     -0.682431000
6        4.556974000     -1.954436000     -0.407183000
6        2.782395000      0.612909000     -0.676905000
6        2.478175000      0.610165000     -2.039110000
6        2.900462000      1.644694000     -2.856230000
6        3.629221000      2.697160000     -2.320611000
6        3.934891000      2.707700000     -0.969227000
6        3.512991000      1.671693000     -0.150012000
6       -0.276672000     -2.142997000      1.287950000
8       -0.353965000     -2.989501000      2.060545000
6        0.482595000      2.439362000      1.262810000
6        0.311444000      2.832035000     -0.061205000
6        0.619415000      4.122339000     -0.459267000
6        1.104187000      5.034277000      0.464425000
6        1.276286000      4.654487000      1.788077000
6        0.965049000      3.364935000      2.186314000
6       -0.276844000     -1.994788000     -1.286837000
8       -0.358023000     -2.726276000     -2.158216000
1       -3.623194000      0.546919000      2.241446000
1       -2.699674000     -0.896556000      2.581859000
1        3.454305000      0.106309000      2.163322000
1        2.752656000     -1.451915000      2.488044000
1       -1.346382000      0.626825000      3.762883000
1       -1.781218000      1.979688000      2.735154000
1        0.918777000     -0.564007000      3.533882000
1        1.737321000      0.983301000      3.523165000
1       -2.508010000     -3.218281000      0.149713000
1       -4.356507000     -4.766288000     -0.295929000
1       -6.617045000     -3.892726000     -0.788965000
1       -7.013140000     -1.453003000     -0.829761000
1       -5.170032000      0.105933000     -0.382106000
1       -2.090128000      0.212573000     -2.453204000
1       -2.386888000      2.214714000     -3.849701000
1       -3.163892000      4.332866000     -2.833005000
1       -3.657118000      4.428760000     -0.414372000
1       -3.367290000      2.441825000      0.987276000
1        1.658707000     -3.646305000      0.066257000
1        3.137401000     -5.540366000     -0.416975000
1        5.530924000     -5.156167000     -0.903538000
1        6.434228000     -2.854050000     -0.900480000
1        4.960923000     -0.949584000     -0.420098000
1        1.916252000     -0.213316000     -2.467445000
1        2.663531000      1.627976000     -3.912413000
1        3.958817000      3.508143000     -2.957542000
1        4.499429000      3.528335000     -0.545585000
1        3.750691000      1.712057000      0.904383000
1       -0.061234000      2.132729000     -0.798364000
1        0.485319000      4.409286000     -1.494109000
1        1.349565000      6.042396000      0.155120000
1        1.652267000      5.365151000      2.513028000
1        1.099274000      3.088841000      3.225491000
75
mer-(cP)-[1+], E=-3717.275080, H=-3716.635502, G=-3716.747384
25      -0.008411000     -0.790567000      0.044062000
15       0.006856000      0.873453000      1.557175000
6       -2.565427000     -0.204781000      2.037888000
6        2.559907000     -0.251604000      2.034548000
6       -1.491226000      0.714831000      2.646285000
6        1.490855000      0.665788000      2.656434000
15      -2.268980000     -0.602471000      0.263408000
6       -3.315439000     -2.055283000     -0.040359000
6       -2.714608000     -3.273530000     -0.338420000
6       -3.485615000     -4.406760000     -0.550862000
6       -4.865771000     -4.326176000     -0.465120000
6       -5.475075000     -3.112858000     -0.171810000
6       -4.705645000     -1.981814000      0.037362000
6       -3.077969000      0.723688000     -0.684346000
6       -3.348763000      0.509295000     -2.035430000
6       -3.893872000      1.517309000     -2.810550000
6       -4.168220000      2.756682000     -2.248212000
6       -3.898626000      2.979984000     -0.908460000
6       -3.357374000      1.967921000     -0.128825000
15       2.255086000     -0.635652000      0.258479000
6        3.288796000     -2.095764000     -0.054084000
6        2.677508000     -3.311465000     -0.341124000
6        3.439536000     -4.449703000     -0.559255000
6        4.821050000     -4.376810000     -0.490065000
6        5.440662000     -3.166393000     -0.206685000
6        4.680280000     -2.030292000      0.008312000
6        3.075624000      0.689798000     -0.680663000
6        3.333625000      0.486511000     -2.035961000
6        3.887376000      1.495199000     -2.804056000
6        4.183127000      2.724374000     -2.230229000
6        3.926667000      2.936644000     -0.886127000
6        3.376769000      1.923812000     -0.113595000
6       -0.002692000      0.135405000     -1.578177000
8       -0.000601000      0.587780000     -2.619934000
6        0.030676000      2.657840000      1.173405000
6        0.024228000      3.135767000     -0.128519000
6        0.038968000      4.500272000     -0.382433000
6        0.060541000      5.400722000      0.667853000
6        0.065985000      4.935381000      1.976940000
6        0.050728000      3.575240000      2.226968000
6       -0.016821000     -1.942863000      1.464824000
8       -0.022859000     -2.673416000      2.343274000
1       -3.566743000      0.204237000      2.174717000
1       -2.557608000     -1.175391000      2.535666000
1        3.563212000      0.152995000      2.169050000
1        2.552091000     -1.225348000      2.525847000
1       -1.174328000      0.328274000      3.615292000
1       -1.890906000      1.712367000      2.822471000
1        1.155150000      0.252367000      3.607940000
1        1.903298000      1.651156000      2.868631000
1       -1.634944000     -3.343521000     -0.407675000
1       -3.007733000     -5.349570000     -0.784172000
1       -5.470530000     -5.208506000     -0.632004000
1       -6.553912000     -3.048922000     -0.109968000
1       -5.189639000     -1.035742000      0.249236000
1       -3.137213000     -0.453805000     -2.486247000
1       -4.104845000      1.335835000     -3.856635000
1       -4.593016000      3.545671000     -2.855611000
1       -4.108314000      3.943927000     -0.462842000
1       -3.152214000      2.168045000      0.914701000
1        1.596756000     -3.375811000     -0.397111000
1        2.953550000     -5.390403000     -0.784248000
1        5.418755000     -5.262993000     -0.661950000
1        6.520497000     -3.108578000     -0.157290000
1        5.172303000     -1.086667000      0.212734000
1        3.105104000     -0.468489000     -2.495666000
1        4.088041000      1.322437000     -3.853637000
1        4.614423000      3.514023000     -2.832174000
1        4.152776000      3.892731000     -0.431698000
1        3.181115000      2.115756000      0.933499000
1        0.008136000      2.453417000     -0.962714000
1        0.034019000      4.852981000     -1.405608000
1        0.072429000      6.465283000      0.471196000
1        0.081642000      5.635326000      2.802772000
1        0.053578000      3.228018000      3.254585000
80
fac-(sP)-[1-CH2Cl2], E=-4677.03958886, H=-4676.363300, G=-4676.485630
6       -1.015528000     -1.739838000     -2.394107000
6        0.318276000      1.547693000     -2.163219000
6        0.431085000     -2.210545000     -2.346127000
6        1.362253000      0.519780000     -2.593856000
6       -2.916175000      0.028314000     -1.065743000
6       -3.319157000      0.407275000     -2.342041000
6       -4.389329000      1.274907000     -2.516414000
6       -5.072524000      1.768419000     -1.419111000
6       -4.683423000      1.390619000     -0.141901000
6       -3.616798000      0.528940000      0.031822000
6       -2.580019000     -2.561890000     -0.098207000
6       -2.503879000     -2.999934000      1.218193000
6       -3.331095000     -4.015984000      1.676352000
6       -4.247332000     -4.604612000      0.823283000
6       -4.344983000     -4.164936000     -0.490044000
6       -3.524504000     -3.148643000     -0.943226000
6       -1.072511000      2.826480000      0.045714000
6       -1.375315000      3.067095000      1.384581000
6       -2.381699000      3.950758000      1.732419000
6       -3.102309000      4.603306000      0.742445000
6       -2.807585000      4.370615000     -0.590778000
6       -1.795272000      3.489654000     -0.939769000
6        1.783497000      2.719958000     -0.033785000
6        3.053260000      2.164007000     -0.198869000
6        4.193726000      2.934853000     -0.054420000
6        4.087053000      4.278100000      0.272995000
6        2.833903000      4.841256000      0.447782000
6        1.690475000      4.071351000      0.291002000
6       -0.807716000     -0.161639000      1.921353000
6        3.121433000     -1.555029000     -1.589926000
6        3.739604000     -2.143852000     -0.491015000
6        5.028909000     -2.644569000     -0.593617000
6        5.712687000     -2.559820000     -1.795109000
6        5.104042000     -1.977377000     -2.898253000
6        3.816166000     -1.480356000     -2.798340000
6        0.537308000     -2.258005000      0.965328000
1       -2.604153000      4.129163000      2.776699000
1       -0.810781000      2.573173000      2.165544000
1       -5.212603000      1.767823000      0.723500000
1       -3.343710000      0.232532000      1.035927000
1       -3.893422000      5.291505000      1.011775000
1       -3.368601000      4.874091000     -1.367591000
1       -4.691434000      1.554672000     -3.517845000
1       -5.907882000      2.443215000     -1.555774000
1       -3.641463000     -2.800767000     -1.962570000
1       -5.068694000     -4.609572000     -1.161180000
1       -1.804803000     -2.555467000      1.910720000
1        6.720215000     -2.947803000     -1.874724000
1        5.497203000     -3.100592000      0.269048000
1        5.166838000      2.480100000     -0.189406000
1        3.175271000      1.114427000     -0.435294000
1        3.221440000     -2.217974000      0.455192000
1        5.633600000     -1.911961000     -3.840144000
1        0.723818000      4.538180000      0.422431000
1        2.739167000      5.888820000      0.704189000
1        4.977934000      4.881032000      0.394273000
1       -2.823363000      0.022852000     -3.222991000
1       -1.582276000      3.326298000     -1.987292000
1       -4.890717000     -5.399119000      1.179256000
1       -3.254082000     -4.343580000      2.705055000
1        3.355860000     -1.034456000     -3.671709000
25       0.276455000     -0.520018000      0.521067000
15       1.414671000     -0.945165000     -1.460511000
15      -1.568818000     -1.164804000     -0.724784000
15       0.291522000      1.689616000     -0.329438000
8       -1.489435000      0.031785000      2.820603000
8        0.745993000     -3.352696000      1.214231000
1       -1.673616000     -2.519445000     -2.773216000
1       -1.086567000     -0.899368000     -3.084305000
1        0.529548000      2.518262000     -2.613687000
1       -0.683305000      1.251335000     -2.478117000
1        0.829709000     -2.365695000     -3.350173000
1        0.533394000     -3.151602000     -1.801799000
1        1.181526000      0.191228000     -3.618675000
1        2.354110000      0.971810000     -2.579924000
1        1.033923000      0.603241000      3.905641000
1        2.762112000      0.287058000      4.266936000
17       1.472307000     -1.676381000      4.282669000
17       2.295499000      0.016831000      2.000033000
6        1.878246000     -0.056024000      3.739597000
80
mer,anti-(CO)-[1_Ch2Cl2], E=-4677.03273059, H=-4676.356021, G=-4676.479627
25       0.069903000     -0.456116000      0.120395000
15      -0.241566000      1.117466000     -1.578596000
6        2.501648000      0.528262000     -1.981257000
6       -2.511537000     -0.504846000     -2.007182000
6        1.262688000      1.131323000     -2.663145000
6       -1.658391000      0.592152000     -2.660840000
15       2.272961000      0.202846000     -0.179949000
6        3.669866000     -0.899708000      0.227550000
6        3.592755000     -1.693866000      1.369776000
6        4.638266000     -2.533479000      1.721442000
6        5.772814000     -2.595415000      0.927940000
6        5.862791000     -1.805403000     -0.208563000
6        4.821862000     -0.959130000     -0.555584000
6        2.735980000      1.767817000      0.636622000
6        3.044746000      1.755046000      1.995464000
6        3.335030000      2.932758000      2.661267000
6        3.314137000      4.141380000      1.980131000
6        3.006935000      4.164410000      0.630054000
6        2.721557000      2.983915000     -0.039560000
15      -2.213079000     -0.686796000     -0.197289000
6       -3.143856000     -2.208290000      0.177570000
6       -2.483134000     -3.432104000      0.204028000
6       -3.182646000     -4.607646000      0.425503000
6       -4.553219000     -4.569899000      0.625927000
6       -5.221932000     -3.354427000      0.600275000
6       -4.523677000     -2.179573000      0.375344000
6       -3.201507000      0.615410000      0.602624000
6       -3.281124000      0.607255000      1.995190000
6       -3.985964000      1.590903000      2.664819000
6       -4.617768000      2.600887000      1.951643000
6       -4.547890000      2.614867000      0.569005000
6       -3.845643000      1.625067000     -0.103744000
6       -0.089710000      0.589351000      1.552867000
8       -0.144828000      1.163339000      2.541896000
6       -0.588055000      2.884207000     -1.291789000
6       -0.876151000      3.378899000     -0.027400000
6       -1.152806000      4.726022000      0.156383000
6       -1.150069000      5.589875000     -0.924564000
6       -0.878441000      5.103256000     -2.196889000
6       -0.601327000      3.760433000     -2.379682000
6        0.221073000     -1.788379000      1.333493000
8        0.264449000     -2.572440000      2.164889000
1        3.375861000      1.159488000     -2.138962000
1        2.729523000     -0.442275000     -2.422685000
1       -3.575570000     -0.363003000     -2.202019000
1       -2.258648000     -1.483582000     -2.419110000
1        1.029443000      0.577485000     -3.572434000
1        1.458026000      2.159648000     -2.962741000
1       -1.263319000      0.247510000     -3.616873000
1       -2.255682000      1.478291000     -2.870220000
1        2.712317000     -1.659165000      1.996483000
1        4.561519000     -3.141335000      2.613668000
1        6.588696000     -3.254296000      1.196159000
1        6.750753000     -1.842618000     -0.826709000
1        4.924196000     -0.341917000     -1.438254000
1        3.060193000      0.820849000      2.543903000
1        3.575673000      2.906557000      3.716298000
1        3.537392000      5.062683000      2.502974000
1        2.986929000      5.102827000      0.090728000
1        2.483395000      3.032562000     -1.093955000
1       -1.413948000     -3.478106000      0.052402000
1       -2.652820000     -5.551457000      0.447655000
1       -5.100945000     -5.486152000      0.806927000
1       -6.292228000     -3.319848000      0.759382000
1       -5.057273000     -1.237409000      0.366209000
1       -2.792409000     -0.176976000      2.562005000
1       -4.040798000      1.570733000      3.745611000
1       -5.165767000      3.373751000      2.475412000
1       -5.039466000      3.398322000      0.006614000
1       -3.809516000      1.659969000     -1.184043000
1       -0.900047000      2.722230000      0.826832000
1       -1.372059000      5.093217000      1.150514000
1       -1.364256000      6.641448000     -0.781585000
1       -0.884101000      5.772386000     -3.047920000
1       -0.400478000      3.398910000     -3.382110000
1        2.281405000     -2.937008000     -0.527782000
1        2.306126000     -3.537733000     -2.225709000
17       0.998214000     -4.886272000     -0.816893000
17       0.450217000     -2.163659000     -1.801244000
6        1.705245000     -3.368696000     -1.338883000
80
mer,syn-(CO)-[1-CH2Cl2], E=-4677.03644752, H=-4676.359735, G=-4676.483767
25      -0.128515000     -0.660047000     -0.283679000
15       0.142668000      1.067913000     -1.824745000
6        2.435829000     -0.486050000     -2.372136000
6       -2.543869000      0.352584000     -2.325138000
6        1.499989000      0.568373000     -2.984093000
6       -1.406112000      1.243199000     -2.830633000
15       2.158009000     -0.793470000     -0.575820000
6        3.068246000     -2.359972000     -0.343578000
6        2.418209000     -3.579383000     -0.516181000
6        3.117619000     -4.772043000     -0.427733000
6        4.477617000     -4.761112000     -0.161597000
6        5.135287000     -3.552897000      0.011472000
6        4.437491000     -2.359546000     -0.080999000
6        3.184952000      0.410755000      0.319303000
6        3.248489000      0.299665000      1.708071000
6        3.986810000      1.202181000      2.452194000
6        4.669541000      2.231045000      1.816536000
6        4.614508000      2.346935000      0.437477000
6        3.876000000      1.440388000     -0.309370000
15      -2.372613000     -0.196950000     -0.569689000
6       -3.653969000     -1.493004000     -0.512629000
6       -3.331092000     -2.824032000     -0.281000000
6       -4.316489000     -3.801890000     -0.291826000
6       -5.633855000     -3.455855000     -0.536999000
6       -5.967675000     -2.128703000     -0.775136000
6       -4.986169000     -1.154837000     -0.763392000
6       -3.086135000      1.123553000      0.468863000
6       -3.793833000      0.789950000      1.622316000
6       -4.244941000      1.777857000      2.483728000
6       -3.993425000      3.112975000      2.205730000
6       -3.292549000      3.455065000      1.059610000
6       -2.840779000      2.467694000      0.198887000
6       -0.317720000     -1.763888000     -1.658451000
8       -0.475682000     -2.483039000     -2.539717000
6        0.574644000      2.803534000     -1.440659000
6        1.105403000      3.173164000     -0.211879000
6        1.453132000      4.491745000      0.044892000
6        1.282466000      5.457421000     -0.931126000
6        0.773817000      5.098476000     -2.172546000
6        0.424304000      3.784105000     -2.425340000
6       -0.208547000     -2.063757000      0.865079000
8       -0.223129000     -2.957173000      1.575959000
1        3.485757000     -0.257599000     -2.556796000
1        2.257088000     -1.457752000     -2.834329000
1       -3.512187000      0.831630000     -2.473675000
1       -2.570674000     -0.583595000     -2.885847000
1        1.036733000      0.176130000     -3.889801000
1        2.047513000      1.465491000     -3.269308000
1       -1.185231000      1.021437000     -3.875225000
1       -1.707535000      2.288169000     -2.791865000
1        1.357515000     -3.615145000     -0.723017000
1        2.595379000     -5.710635000     -0.562274000
1        5.023663000     -5.692908000     -0.086333000
1        6.197453000     -3.536705000      0.220289000
1        4.967032000     -1.425956000      0.058573000
1        2.723353000     -0.504469000      2.210403000
1        4.030125000      1.102363000      3.529189000
1        5.246841000      2.938763000      2.397900000
1        5.144464000      3.146930000     -0.063404000
1        3.839956000      1.557954000     -1.384441000
1       -2.307483000     -3.115965000     -0.096620000
1       -4.048669000     -4.834411000     -0.107704000
1       -6.403183000     -4.217721000     -0.543979000
1       -6.996492000     -1.852939000     -0.968865000
1       -5.261267000     -0.121856000     -0.941264000
1       -4.010916000     -0.247217000      1.847449000
1       -4.801847000      1.502478000      3.370597000
1       -4.347750000      3.884528000      2.877297000
1       -3.092897000      4.494491000      0.832420000
1       -2.282125000      2.765563000     -0.678518000
1        1.284104000      2.435789000      0.554436000
1        1.864187000      4.755567000      1.010799000
1        1.551422000      6.487057000     -0.732250000
1        0.651136000      5.844978000     -2.946965000
1        0.039782000      3.527037000     -3.405159000
1       -1.577407000     -0.700321000      2.822613000
1       -1.450654000      0.853636000      3.712652000
17       0.237329000     -0.665447000      4.326747000
17      -0.087668000      0.832513000      1.816807000
6       -0.908698000      0.062228000      3.206357000
81
fac-(sP)-[1-MeCN], E=-3850.09743903, H=-3849.404227, G=-3849.523214
6       -1.097996000     -1.991258000     -1.985123000
6        0.530778000      1.186686000     -2.098689000
6        0.303343000     -2.571587000     -1.849791000
6        1.479142000      0.022491000     -2.380045000
6       -2.865439000      0.056175000     -0.902811000
6       -3.221959000      0.318976000     -2.221261000
6       -4.212767000      1.247141000     -2.513546000
6       -4.862495000      1.917831000     -1.492543000
6       -4.517824000      1.659424000     -0.173452000
6       -3.528920000      0.738396000      0.117166000
6       -2.750113000     -2.427139000      0.351044000
6       -2.711203000     -2.735093000      1.705080000
6       -3.620588000     -3.627456000      2.256381000
6       -4.582791000     -4.220657000      1.458840000
6       -4.642852000     -3.908997000      0.107011000
6       -3.739814000     -3.015744000     -0.438914000
6       -0.824341000      2.806358000     -0.102781000
6       -1.158138000      3.206314000      1.190044000
6       -2.094992000      4.202969000      1.400371000
6       -2.715611000      4.809743000      0.317994000
6       -2.390935000      4.417996000     -0.970291000
6       -1.446149000      3.425219000     -1.181915000
6        2.009270000      2.475097000     -0.032861000
6        3.237874000      1.815011000     -0.101787000
6        4.429073000      2.508853000      0.027107000
6        4.416686000      3.878520000      0.246878000
6        3.205514000      4.544830000      0.325409000
6        2.011973000      3.851410000      0.181302000
6       -0.774642000      0.030453000      2.168708000
6        3.026180000     -2.047310000     -1.084937000
6        3.639615000     -2.399008000      0.113189000
6        4.895095000     -2.989372000      0.113928000
6        5.549988000     -3.229185000     -1.082947000
6        4.946693000     -2.881502000     -2.283957000
6        3.693131000     -2.294711000     -2.285540000
6        0.400643000     -2.220901000      1.487459000
1       -2.341526000      4.504611000      2.410386000
1       -0.670586000      2.749073000      2.041879000
1       -5.019584000      2.178317000      0.632859000
1       -3.284848000      0.542310000      1.153390000
1       -3.452520000      5.586330000      0.479516000
1       -2.874278000      4.885193000     -1.818771000
1       -4.480128000      1.435714000     -3.545761000
1       -5.636551000      2.639384000     -1.720972000
1       -3.826148000     -2.761978000     -1.488528000
1       -5.401929000     -4.357024000     -0.521550000
1       -1.977514000     -2.280055000      2.353378000
1        6.529811000     -3.689549000     -1.082868000
1        5.360084000     -3.263945000      1.052301000
1        5.369064000      1.975177000     -0.041451000
1        3.281088000      0.744311000     -0.246178000
1        3.137514000     -2.213980000      1.052825000
1        5.454808000     -3.069700000     -3.221227000
1        1.081233000      4.399085000      0.236433000
1        3.182641000      5.613916000      0.494937000
1        5.346865000      4.422024000      0.354298000
1       -2.749852000     -0.201071000     -3.043849000
1       -1.205642000      3.142272000     -2.197720000
1       -5.291186000     -4.918322000      1.887158000
1       -3.572018000     -3.854819000      3.313571000
1        3.235130000     -2.029581000     -3.231157000
25       0.260402000     -0.555517000      0.805441000
15       1.370934000     -1.297071000     -1.081183000
15      -1.621056000     -1.190206000     -0.400477000
15       0.453368000      1.528697000     -0.291102000
8       -1.395510000      0.354226000      3.073336000
8        0.561824000     -3.260173000      1.936917000
1       -1.814233000     -2.749611000     -2.296497000
1       -1.085328000     -1.225859000     -2.760884000
1        0.846181000      2.077968000     -2.642257000
1       -0.486428000      0.949544000     -2.416265000
1        0.700090000     -2.877020000     -2.819614000
1        0.314326000     -3.447858000     -1.198316000
1        1.282410000     -0.407213000     -3.363826000
1        2.510788000      0.374874000     -2.392671000
6        2.719572000      0.245507000      2.601964000
7        1.867273000     -0.063244000      1.905278000
6        3.814845000      0.658769000      3.451482000
1        3.538176000      1.564955000      3.990554000
1        4.048787000     -0.128879000      4.167414000
1        4.692060000      0.862829000      2.836903000
81
mer,anti-(CO)-[1_MeCN], E=-3850.09097245, H=-3849.398646, G=-3849.521468
25       0.184725000      0.490525000     -0.201275000
15      -0.219299000     -1.026687000      1.507690000
6        2.488311000     -0.507364000      1.977695000
6       -2.332743000      0.767019000      1.965769000
6        1.337742000     -1.401592000      2.434953000
6       -1.356943000     -0.178271000      2.690502000
15       2.378472000     -0.064832000      0.189780000
6        3.726730000      1.160836000      0.052277000
6        3.462107000      2.497809000     -0.221421000
6        4.495200000      3.422036000     -0.289572000
6        5.803483000      3.016903000     -0.082780000
6        6.079044000      1.683359000      0.187560000
6        5.048490000      0.761958000      0.252663000
6        3.045240000     -1.478384000     -0.740148000
6        3.216681000     -1.309124000     -2.113980000
6        3.693757000     -2.345456000     -2.895139000
6        3.996490000     -3.570182000     -2.315407000
6        3.827631000     -3.747952000     -0.952754000
6        3.357589000     -2.705142000     -0.166056000
15      -2.057296000      0.880149000      0.136516000
6       -2.834591000      2.492444000     -0.229616000
6       -2.051891000      3.622806000     -0.442432000
6       -2.643034000      4.858242000     -0.662016000
6       -4.023855000      4.975418000     -0.669685000
6       -4.812840000      3.853781000     -0.458518000
6       -4.222808000      2.619955000     -0.241127000
6       -3.214639000     -0.297513000     -0.629016000
6       -3.249003000     -0.338214000     -2.022921000
6       -4.083361000     -1.224323000     -2.680039000
6       -4.892352000     -2.086740000     -1.951811000
6       -4.862612000     -2.054805000     -0.568015000
6       -4.027686000     -1.164097000      0.091634000
6        0.004785000     -0.687756000     -1.537951000
8       -0.069329000     -1.370231000     -2.454184000
6       -0.962873000     -2.682258000      1.323787000
6       -1.423573000     -3.167571000      0.107737000
6       -1.972844000     -4.439364000      0.018623000
6       -2.068765000     -5.237452000      1.144598000
6       -1.615473000     -4.761298000      2.368504000
6       -1.067172000     -3.495003000      2.456208000
6        0.460635000      1.672073000     -1.538987000
8        0.619906000      2.334686000     -2.458625000
1        3.457445000     -0.951393000      2.211357000
1        2.454079000      0.454024000      2.493254000
1       -3.373420000      0.519510000      2.171132000
1       -2.195242000      1.787382000      2.322461000
1        1.175468000     -1.312437000      3.510289000
1        1.564896000     -2.448364000      2.235327000
1       -0.726836000      0.390795000      3.375149000
1       -1.886152000     -0.919933000      3.288034000
1        2.446376000      2.824989000     -0.393119000
1        4.275924000      4.458031000     -0.515703000
1        6.610335000      3.736622000     -0.140914000
1        7.100783000      1.359444000      0.340022000
1        5.278177000     -0.279735000      0.443306000
1        2.974711000     -0.358497000     -2.577387000
1        3.824460000     -2.199860000     -3.959729000
1        4.363611000     -4.383927000     -2.927757000
1        4.064183000     -4.699758000     -0.494369000
1        3.245335000     -2.865459000      0.898134000
1       -0.973195000      3.543549000     -0.446238000
1       -2.023014000      5.727971000     -0.839593000
1       -4.486635000      5.937865000     -0.847695000
1       -5.892040000      3.938338000     -0.470491000
1       -4.849193000      1.748432000     -0.094357000
1       -2.618021000      0.328569000     -2.600164000
1       -4.100522000     -1.244485000     -3.762184000
1       -5.543621000     -2.782692000     -2.465281000
1       -5.485361000     -2.729237000      0.005770000
1       -4.011794000     -1.172180000      1.173337000
1       -1.380897000     -2.558216000     -0.780479000
1       -2.329802000     -4.797851000     -0.938151000
1       -2.496544000     -6.229508000      1.073906000
1       -1.688553000     -5.378952000      3.254603000
1       -0.716333000     -3.139106000      3.418468000
6        0.653569000      2.773091000      1.962457000
7        0.469735000      1.915761000      1.226504000
6        0.894100000      3.872386000      2.870976000
1        0.211842000      4.691106000      2.640302000
1        0.732431000      3.548319000      3.899193000
1        1.922894000      4.216570000      2.759266000
81
mer,syn-(CO)-[1-MeCN], E=-3850.09603213, H=-3849.403127, G=-3849.523150
25      -0.019480000     -0.836027000      0.110101000
15       0.018032000      0.788033000      1.761769000
6       -2.599601000     -0.209503000      2.134039000
6        2.587797000     -0.327834000      2.128266000
6       -1.479658000      0.575019000      2.836062000
6        1.493371000      0.481040000      2.843970000
15      -2.279369000     -0.570733000      0.352693000
6       -3.478924000     -1.911365000      0.052710000
6       -3.059706000     -3.237187000      0.018924000
6       -3.980460000     -4.263785000     -0.129741000
6       -5.330030000     -3.974065000     -0.246724000
6       -5.759061000     -2.654740000     -0.210881000
6       -4.840716000     -1.629954000     -0.060197000
6       -2.977834000      0.824226000     -0.586426000
6       -3.236921000      0.649243000     -1.946330000
6       -3.684929000      1.706741000     -2.717932000
6       -3.868416000      2.959214000     -2.144303000
6       -3.608751000      3.142679000     -0.796836000
6       -3.167684000      2.079109000     -0.020695000
15       2.251431000     -0.650861000      0.343182000
6        3.399930000     -2.029867000      0.019268000
6        2.934832000     -3.340995000      0.009752000
6        3.816040000     -4.399882000     -0.149749000
6        5.171482000     -4.157996000     -0.303626000
6        5.645694000     -2.853957000     -0.293900000
6        4.766718000     -1.796665000     -0.131552000
6        2.997326000      0.736096000     -0.571576000
6        3.224721000      0.587880000     -1.940483000
6        3.710914000      1.643757000     -2.690758000
6        3.965811000      2.868830000     -2.086111000
6        3.739417000      3.025996000     -0.729480000
6        3.259732000      1.963532000      0.024790000
6       -0.045317000     -2.028125000      1.436596000
8       -0.067344000     -2.812109000      2.276285000
6        0.070621000      2.600416000      1.523309000
6        0.064693000      3.177972000      0.261968000
6        0.100147000      4.557504000      0.114284000
6        0.141486000      5.375082000      1.230120000
6        0.146441000      4.809444000      2.499045000
6        0.110889000      3.434093000      2.643124000
6       -0.043613000     -2.168386000     -1.124836000
8       -0.058389000     -2.973066000     -1.934419000
1       -3.568433000      0.278564000      2.245307000
1       -2.701356000     -1.197762000      2.585233000
1        3.572668000      0.125645000      2.245108000
1        2.658694000     -1.325278000      2.564367000
1       -1.172634000      0.053899000      3.743111000
1       -1.828109000      1.560680000      3.141368000
1        1.153201000     -0.056000000      3.729704000
1        1.880235000      1.439701000      3.186594000
1       -2.010448000     -3.482410000      0.110837000
1       -3.639192000     -5.290685000     -0.157266000
1       -6.048972000     -4.774699000     -0.366506000
1       -6.812757000     -2.422637000     -0.300582000
1       -5.188316000     -0.604497000     -0.039269000
1       -3.097299000     -0.324119000     -2.402767000
1       -3.899826000      1.553190000     -3.768305000
1       -4.221485000      3.786293000     -2.747241000
1       -3.750469000      4.114262000     -0.340959000
1       -2.967685000      2.248027000      1.029960000
1        1.880334000     -3.549069000      0.129291000
1        3.439226000     -5.414579000     -0.157272000
1        5.859337000     -4.984074000     -0.432321000
1        6.703904000     -2.658858000     -0.413081000
1        5.148970000     -0.783522000     -0.130067000
1        3.029814000     -0.364327000     -2.420905000
1        3.898082000      1.510875000     -3.749097000
1        4.348437000      3.694583000     -2.672609000
1        3.936790000      3.975915000     -0.249249000
1        3.087580000      2.111994000      1.083289000
1        0.031277000      2.547362000     -0.610202000
1        0.094793000      4.990934000     -0.877759000
1        0.169400000      6.451326000      1.116501000
1        0.177263000      5.442147000      3.376983000
1        0.113095000      3.009570000      3.640972000
6        0.008970000      0.964772000     -2.491666000
7       -0.003227000      0.379368000     -1.509970000
6        0.022928000      1.744637000     -3.708485000
1        0.606253000      2.652112000     -3.549208000
1        0.472085000      1.165451000     -4.515076000
1       -1.000457000      2.012042000     -3.974853000
89
fac-2H, E=-3988.410910, H=-3987.647952, G=-3987.769892
25       0.096938000     -0.002376000     -1.148173000
15      -0.978698000     -1.520273000      0.198984000
15      -0.879913000      1.555019000      0.217927000
15       1.896112000     -0.041576000      0.214047000
8        1.051122000      1.807749000     -3.245452000
8        0.648988000     -2.023337000     -3.193344000
1       -1.225041000      0.063510000     -1.974094000
6       -2.720826000      1.514926000      0.388347000
6       -0.708433000      3.344390000     -0.150541000
6        0.883227000     -3.618216000     -0.184094000
1        1.455271000     -2.912903000     -0.766099000
6       -2.725895000     -1.910912000     -0.206397000
6       -0.325050000     -3.237909000      0.382996000
6       -0.529530000      6.040280000     -0.856025000
1       -0.454494000      7.085191000     -1.130546000
6        3.282131000     -1.176779000     -0.188841000
6        0.699330000      1.147702000     -2.368076000
6        1.452317000     -0.508309000      1.946769000
1        2.212475000     -0.134515000      2.634417000
1        1.475103000     -1.598769000      2.013373000
6        0.059074000     -0.023110000      2.416057000
6       -3.022509000     -2.192762000     -1.538135000
1       -2.240483000     -2.139243000     -2.284738000
6        3.734231000     -1.172886000     -1.506899000
1        3.253036000     -0.531254000     -2.235879000
6        2.633560000      2.664751000     -0.175673000
1        1.822348000      2.706952000     -0.885526000
6        4.955443000     -2.836063000      0.335836000
1        5.425633000     -3.488502000      1.061392000
6        5.394366000     -2.825861000     -0.978340000
1        6.209274000     -3.469610000     -1.285284000
6        0.480214000     -1.263682000     -2.342827000
6        1.380131000     -4.903840000     -0.010755000
1        2.326117000     -5.172769000     -0.463664000
6       -4.773850000      1.825206000      1.627035000
1       -5.271679000      2.060189000      2.559907000
6        3.908492000     -2.014205000      0.728801000
1        3.582961000     -2.043648000      1.760403000
6       -0.246157000      1.419396000      1.943089000
1       -0.927249000      1.893398000      2.649379000
1        0.676974000      2.001416000      1.979778000
6       -1.052215000     -0.998146000      1.976208000
1       -1.021712000     -1.890159000      2.603841000
1       -2.013940000     -0.518047000      2.157066000
6       -3.752473000     -1.966365000      0.730183000
1       -3.563205000     -1.755512000      1.774070000
6       -3.481345000      1.226463000     -0.741390000
1       -2.978937000      0.961606000     -1.662206000
6        2.900335000      1.486417000      0.507396000
6       -0.329066000      4.297665000      0.788633000
1       -0.092066000      4.010877000      1.804301000
6       -1.036548000     -4.184094000      1.123899000
1       -1.992263000     -3.924132000      1.562914000
6        4.782673000     -1.987421000     -1.899517000
1        5.116912000     -1.972638000     -2.929340000
6       -0.920731000      5.098192000     -1.796553000
1       -1.152778000      5.402353000     -2.809535000
6       -3.388291000      1.825870000      1.570488000
1       -2.840307000      2.074132000      2.469469000
6        0.074042000     -0.009221000      3.948382000
1        0.761886000      0.752652000      4.323093000
1       -0.920525000      0.206976000      4.346685000
1        0.392992000     -0.977041000      4.342616000
6       -0.546471000     -5.465676000      1.297883000
1       -1.116359000     -6.185627000      1.872300000
6       -5.517783000      1.533457000      0.494422000
1       -6.599896000      1.531615000      0.538302000
6        0.668503000     -5.829835000      0.730562000
1        1.051555000     -6.834143000      0.863054000
6       -1.008271000      3.761840000     -1.445447000
1       -1.308126000      3.032859000     -2.188494000
6       -4.865522000      1.241492000     -0.692553000
1       -5.433419000      1.005391000     -1.583628000
6       -5.331612000     -2.555767000     -0.983106000
1       -6.342944000     -2.798289000     -1.285275000
6       -4.311719000     -2.516689000     -1.923448000
1       -4.521793000     -2.731009000     -2.963999000
6       -0.237312000      5.636645000      0.436727000
1        0.067640000      6.364550000      1.178492000
6        3.390769000      3.808154000      0.046681000
1        3.156928000      4.714675000     -0.497372000
6       -5.047832000     -2.279670000      0.343703000
1       -5.836217000     -2.301666000      1.086004000
6        4.433405000      3.784767000      0.955190000
1        5.025798000      4.674427000      1.130185000
6        3.963476000      1.473964000      1.412762000
1        4.216821000      0.563505000      1.942838000
6        4.719796000      2.609564000      1.639324000
1        5.540414000      2.577401000      2.345578000
88
fac-2+, E=-3987.659105, H=-3986.902349, G=-3987.023656
25       0.110262000     -0.000987000     -1.060178000
15       1.939467000      0.331381000      0.372767000
15      -0.652110000     -1.666343000      0.389364000
15      -1.192378000      1.392903000      0.196162000
8       -1.758291000     -0.615070000     -3.252064000
8        1.147148000      1.918672000     -3.043628000
6        0.549399000     -3.027607000      0.279001000
6       -2.235875000     -2.519371000      0.065631000
6        2.207422000      3.119013000     -0.001452000
1        1.251226000      3.097433000     -0.503123000
6        3.311104000     -0.761790000     -0.125096000
6        2.775505000      1.953816000      0.497706000
6       -4.604376000     -3.841135000     -0.596952000
1       -5.524266000     -4.350324000     -0.854681000
6       -1.349423000      3.151580000     -0.265822000
6       -1.094236000     -0.399304000     -2.346868000
6       -0.497410000      1.445764000      1.902319000
1       -1.251398000      1.852757000      2.575156000
1        0.297803000      2.193972000      1.879602000
6        0.077317000      0.134544000      2.505552000
6        3.754767000     -0.654068000     -1.443570000
1        3.306384000      0.070336000     -2.113769000
6       -1.571466000      3.452877000     -1.607263000
1       -1.630829000      2.657411000     -2.340953000
6       -3.722989000      0.671472000     -0.702994000
1       -3.272554000      0.698094000     -1.684305000
6       -1.417340000      5.505956000      0.243872000
1       -1.356603000      6.305321000      0.971646000
6       -1.630795000      5.797226000     -1.094618000
1       -1.733600000      6.825723000     -1.416557000
6        0.764005000      1.211841000     -2.231924000
6        2.854122000      4.338524000      0.143579000
1        2.394600000      5.235040000     -0.252414000
6        1.683051000     -4.992805000      1.077209000
1        1.859141000     -5.717171000      1.862167000
6       -1.283835000      4.190123000      0.658787000
1       -1.122819000      3.987887000      1.709417000
6       -0.752214000     -1.111360000      2.136300000
1       -0.477159000     -1.939208000      2.792141000
1       -1.798572000     -0.895966000      2.342098000
6        1.556519000     -0.076973000      2.118967000
1        2.201879000      0.523885000      2.760652000
1        1.807353000     -1.122737000      2.299137000
6        3.925726000     -1.679510000      0.719684000
1        3.613066000     -1.788268000      1.749225000
6        1.227503000     -3.148709000     -0.931980000
1        1.056295000     -2.419447000     -1.721325000
6       -2.960754000      0.947716000      0.429763000
6       -3.297408000     -2.560630000      0.962274000
1       -3.235261000     -2.081981000      1.928139000
6        4.012357000      2.027707000      1.140872000
1        4.482406000      1.129470000      1.523512000
6       -1.715430000      4.767330000     -2.019327000
1       -1.885817000      4.986978000     -3.065470000
6       -3.545961000     -3.817134000     -1.493715000
1       -3.633775000     -4.308095000     -2.454356000
6        0.779655000     -3.962217000      1.282760000
1        0.250025000     -3.901284000      2.225645000
6        0.024241000      0.277698000      4.030571000
1       -1.008197000      0.309980000      4.385823000
1        0.522853000     -0.562602000      4.518542000
1        0.522019000      1.195979000      4.348854000
6        4.658311000      3.242162000      1.283330000
1        5.619579000      3.283981000      1.779474000
6        2.348222000     -5.107996000     -0.135510000
1        3.048763000     -5.918175000     -0.292497000
6        4.079319000      4.401902000      0.784181000
1        4.588098000      5.351287000      0.893158000
6       -2.373331000     -3.162100000     -1.164416000
1       -1.556556000     -3.162376000     -1.875656000
6        2.119636000     -4.185583000     -1.144366000
1        2.640485000     -4.266883000     -2.089210000
6        5.385760000     -2.372742000     -1.060406000
1        6.189916000     -3.000549000     -1.422411000
6        4.783982000     -1.454303000     -1.908360000
1        5.118252000     -1.358063000     -2.933449000
6       -4.474258000     -3.215881000      0.630868000
1       -5.291867000     -3.231206000      1.340337000
6       -5.069875000      0.369987000     -0.600839000
1       -5.638524000      0.154047000     -1.496058000
6        4.957395000     -2.479736000      0.252502000
1        5.424500000     -3.191687000      0.920875000
6       -5.683655000      0.341883000      0.641536000
1       -6.736146000      0.102554000      0.724200000
6       -3.592371000      0.927660000      1.670801000
1       -3.046172000      1.143316000      2.578694000
6       -4.941470000      0.624754000      1.776081000
1       -5.411705000      0.613816000      2.751319000
93
fac-[2_CH2Cl2], E=-4947.40121800, H=-4946.607796, G=-4946.739089
25      -0.089403000      0.069917000      0.819540000
15      -1.715816000      0.837679000     -0.735522000
15       0.503351000     -1.651371000     -0.755973000
15       1.503877000      1.327508000     -0.311937000
8        1.735633000     -0.687662000      2.999891000
8       -0.965207000      2.092571000      2.776981000
6       -0.715065000     -2.984289000     -1.108841000
6        1.986023000     -2.664914000     -0.386064000
6       -1.474381000      3.611059000     -0.146315000
1       -0.660925000      3.367646000      0.517952000
6       -3.371043000      0.113532000     -0.469773000
6       -2.142296000      2.619351000     -0.850914000
6        4.181818000     -4.269944000      0.259200000
1        5.038818000     -4.881827000      0.510026000
6        1.896940000      3.004206000      0.301473000
6        1.068386000     -0.442368000      2.101473000
6        0.972559000      1.614187000     -2.048339000
1        1.834573000      1.923904000     -2.637550000
1        0.307563000      2.479693000     -2.031881000
6        0.254843000      0.437800000     -2.757730000
6       -4.194015000      0.709105000      0.487901000
1       -3.878487000      1.615273000      0.991161000
6        2.038204000      3.199489000      1.672483000
1        1.892154000      2.376328000      2.359666000
6        3.888272000      0.311169000      0.705195000
1        3.413195000      0.437475000      1.666630000
6        2.422296000      5.331040000     -0.049152000
1        2.572374000      6.161204000     -0.727592000
6        2.550041000      5.517759000      1.318750000
1        2.797402000      6.495180000      1.712973000
6       -0.612416000      1.356977000      1.979192000
6       -1.827764000      4.946254000     -0.291595000
1       -1.290542000      5.701645000      0.267353000
6       -2.207619000     -4.223285000     -2.553254000
1       -2.641819000     -4.368831000     -3.534337000
6        2.104458000      4.081415000     -0.556372000
1        2.015650000      3.961869000     -1.627654000
6        0.888352000     -0.923379000     -2.401746000
1        0.649326000     -1.651448000     -3.176038000
1        1.969489000     -0.812684000     -2.434293000
6       -1.262013000      0.455478000     -2.475466000
1       -1.740079000      1.203307000     -3.108750000
1       -1.692432000     -0.504799000     -2.755030000
6       -3.801222000     -1.052474000     -1.092655000
1       -3.184380000     -1.554783000     -1.822852000
6       -1.067592000     -3.842026000     -0.067090000
1       -0.612555000     -3.729028000      0.908009000
6        3.214613000      0.657498000     -0.464124000
6        2.931496000     -2.997073000     -1.352662000
1        2.834716000     -2.647367000     -2.370877000
6       -3.181924000      2.992301000     -1.707428000
1       -3.729170000      2.236917000     -2.259203000
6        2.363894000      4.447119000      2.179181000
1        2.466482000      4.581697000      3.248269000
6        3.233982000     -3.967687000      1.223656000
1        3.342344000     -4.343651000      2.232932000
6       -1.290966000     -3.199812000     -2.356865000
1       -1.041687000     -2.573191000     -3.201691000
6        0.438953000      0.636612000     -4.266325000
1        1.487223000      0.517953000     -4.550315000
1       -0.147062000     -0.091977000     -4.830985000
1        0.116584000      1.635173000     -4.568059000
6       -3.537706000      4.320060000     -1.850814000
1       -4.349820000      4.589896000     -2.513849000
6       -2.562306000     -5.052613000     -1.503790000
1       -3.278618000     -5.849833000     -1.655244000
6       -2.859311000      5.303155000     -1.140876000
1       -3.139687000      6.343112000     -1.250411000
6        2.148466000     -3.171857000      0.899954000
1        1.421975000     -2.945569000      1.667925000
6       -1.981120000     -4.862701000     -0.258646000
1       -2.237511000     -5.515579000      0.565935000
6       -5.842958000     -1.009282000      0.174538000
1       -6.802890000     -1.444025000      0.422497000
6       -5.420468000      0.152754000      0.804910000
1       -6.047897000      0.628699000      1.547553000
6        4.023600000     -3.786780000     -1.029471000
1        4.753429000     -4.024144000     -1.792901000
6        5.182474000     -0.177929000      0.667106000
1        5.680504000     -0.443397000      1.590727000
6       -5.030935000     -1.609408000     -0.773060000
1       -5.348785000     -2.517032000     -1.270285000
6        5.836017000     -0.323887000     -0.546260000
1        6.846236000     -0.711199000     -0.579084000
6        3.893456000      0.531253000     -1.673662000
1        3.429331000      0.809335000     -2.609619000
6        5.189529000      0.040413000     -1.715011000
1        5.694227000     -0.053324000     -2.668352000
1       -0.391046000     -2.595663000      3.123896000
1       -2.101290000     -3.026789000      3.451723000
17      -1.366398000     -1.208967000      4.749130000
17      -1.936907000     -1.328081000      1.862102000
6       -1.390596000     -2.219076000      3.310736000
94
fac-[2_MeCN], E=-4120.46186586, H=-4119.651487, G=-4119.779653
25       0.065604000      0.093008000     -1.040906000
15       1.624754000      1.005044000      0.492974000
15      -0.217790000     -1.749846000      0.470094000
15      -1.651786000      1.045182000      0.212231000
8       -1.555466000     -0.864664000     -3.298404000
8        0.568297000      2.284885000     -2.936434000
7        1.599891000     -0.817789000     -1.935594000
6        1.210050000     -2.889022000      0.697494000
6       -1.540439000     -2.965225000      0.102196000
6        0.950899000      3.731366000      0.077179000
1        0.145791000      3.392229000     -0.555387000
6        3.354680000      0.536372000      0.138053000
6        1.805113000      2.822571000      0.685764000
6       -3.479065000     -4.866019000     -0.557628000
1       -4.236365000     -5.596135000     -0.813309000
6       -2.332634000      2.660404000     -0.311764000
6       -0.995312000     -0.542154000     -2.352848000
6       -1.095275000      1.341067000      1.940856000
1       -1.963352000      1.495710000      2.579470000
1       -0.565555000      2.295622000      1.939774000
6       -0.183267000      0.253201000      2.565681000
6        4.025764000      1.250857000     -0.855508000
1        3.548237000      2.099136000     -1.331160000
6       -2.570138000      2.864580000     -1.668535000
1       -2.329678000      2.089819000     -2.385651000
6       -3.824041000     -0.404868000     -0.757052000
1       -3.366391000     -0.253978000     -1.722688000
6       -3.194701000      4.867092000      0.135366000
1       -3.438204000      5.647386000      0.845285000
6       -3.418687000      5.064105000     -1.218541000
1       -3.834482000      5.999845000     -1.569949000
6        0.350959000      1.486114000     -2.147781000
6        1.100550000      5.096640000      0.282576000
1        0.418972000      5.784951000     -0.200577000
6        2.918124000     -3.991196000      2.008300000
1        3.396259000     -4.148105000      2.966998000
6       -2.661010000      3.670697000      0.588336000
1       -2.501300000      3.540905000      1.650468000
6       -0.633967000     -1.167290000      2.165966000
1       -0.259748000     -1.885941000      2.893630000
1       -1.717681000     -1.210378000      2.247182000
6        1.304307000      0.495497000      2.231027000
1        1.702883000      1.273818000      2.882737000
1        1.869531000     -0.409569000      2.449966000
6        2.502864000     -1.280113000     -2.461810000
6        3.992724000     -0.547834000      0.726953000
1        3.499994000     -1.137644000      1.485665000
6        1.665681000     -3.588323000     -0.420567000
1        1.176144000     -3.458859000     -1.375925000
6       -3.227000000      0.103309000      0.393710000
6       -2.391163000     -3.478549000      1.077513000
1       -2.316576000     -3.160784000      2.108161000
6        2.825319000      3.310878000      1.506628000
1        3.515510000      2.624654000      1.983360000
6       -3.111244000      4.057015000     -2.120288000
1       -3.287307000      4.199934000     -3.178738000
6       -2.623251000     -4.377977000     -1.532415000
1       -2.704658000     -4.724678000     -2.554717000
6        1.846269000     -3.114188000      1.914148000
1        1.523557000     -2.610104000      2.814918000
6       -0.327550000      0.357223000      4.088287000
1       -1.336192000      0.080942000      4.404063000
1        0.377483000     -0.306724000      4.593592000
1       -0.132827000      1.376934000      4.426674000
6        2.979223000      4.669514000      1.709766000
1        3.778031000      5.030365000      2.345169000
6        3.368175000     -4.666174000      0.887131000
1        4.200880000     -5.353933000      0.960870000
6        2.114118000      5.567958000      1.097260000
1        2.235334000      6.632017000      1.256318000
6       -1.665802000     -3.433820000     -1.202731000
1       -1.009855000     -3.062446000     -1.977255000
6        2.731402000     -4.466078000     -0.329188000
1        3.060132000     -5.003964000     -1.209717000
6        5.940981000     -0.183822000     -0.635114000
1        6.946845000     -0.457583000     -0.927851000
6        5.308028000      0.895899000     -1.236870000
1        5.816984000      1.467890000     -2.002524000
6       -3.357393000     -4.415746000      0.746831000
1       -4.017344000     -4.794981000      1.516678000
6       -5.017916000     -1.103041000     -0.695849000
1       -5.454805000     -1.493916000     -1.605670000
6        5.279119000     -0.904751000      0.344356000
1        5.760955000     -1.748792000      0.821843000
6        3.663399000     -1.882138000     -3.079271000
1        3.374786000     -2.793292000     -3.603490000
1        4.108000000     -1.185392000     -3.789480000
1        4.391917000     -2.120077000     -2.303858000
6       -5.643460000     -1.305876000      0.523671000
1       -6.572664000     -1.858732000      0.575491000
6       -3.879061000     -0.087752000      1.609627000
1       -3.467932000      0.298455000      2.532164000
6       -5.073194000     -0.789241000      1.675013000
1       -5.558013000     -0.929741000      2.632946000
