3
N2O                                   (-184.743321747)
O        0.000000000      0.000000000      1.108879000
N        0.000000000      0.000000000     -0.073849000
N        0.000000000      0.000000000     -1.193442000
2
N2                                    (-109.568677010)
N        0.000000000      0.000000000      0.545203000
N        0.000000000      0.000000000     -0.545203000
58
Complex 3a                            (-2796.46491058)
Ni      -0.291523000     -0.426554000     -0.131968000
H       -0.337006000     -1.906618000     -0.023820000
P        1.898707000     -0.319710000     -0.055164000
N       -3.379654000     -0.695809000      0.013821000
N       -2.484581000      1.249642000     -0.075918000
N       -0.238067000      1.551902000     -0.245690000
C       -2.187811000     -0.095750000     -0.075630000
C       -4.411292000      0.237091000      0.068883000
H       -5.443965000     -0.050856000      0.142382000
C       -3.850263000      1.464229000      0.013426000
H       -4.291949000      2.443976000      0.027764000
C       -3.571905000     -2.159075000      0.056325000
H       -2.563756000     -2.560843000     -0.020555000
C       -4.392071000     -2.619405000     -1.140629000
H       -5.411130000     -2.229460000     -1.101943000
H       -4.449106000     -3.708493000     -1.142117000
H       -3.930031000     -2.297265000     -2.074914000
C       -4.178699000     -2.570778000      1.390574000
H       -3.564322000     -2.219307000      2.220736000
H       -4.237332000     -3.658603000      1.441734000
H       -5.188385000     -2.173170000      1.510833000
C       -1.426515000      2.165941000     -0.153619000
C       -1.549577000      3.540953000     -0.131065000
H       -2.515531000      4.015998000     -0.049386000
C       -0.375682000      4.283810000     -0.207544000
H       -0.427041000      5.364169000     -0.186883000
C        0.854070000      3.649458000     -0.312284000
H        1.770517000      4.218010000     -0.378732000
C        0.897717000      2.259807000     -0.338199000
C        2.160384000      1.467947000     -0.513358000
H        2.989071000      1.919733000      0.029989000
H        2.427866000      1.497686000     -1.571358000
C        2.547430000     -0.469086000      1.698683000
C        1.884838000      0.665973000      2.496775000
H        0.797066000      0.639197000      2.409654000
H        2.233474000      1.650951000      2.186272000
H        2.139631000      0.543367000      3.551934000
C        2.085743000     -1.805147000      2.296163000
H        2.518813000     -2.661523000      1.783587000
H        1.000323000     -1.899994000      2.262723000
H        2.400736000     -1.847473000      3.342008000
C        4.069623000     -0.347601000      1.801418000
H        4.349261000     -0.307829000      2.857717000
H        4.446076000      0.559447000      1.325513000
H        4.573985000     -1.205916000      1.359581000
C        2.880763000     -1.276629000     -1.328660000
C        2.048723000     -1.210658000     -2.620129000
H        2.578753000     -1.751116000     -3.408302000
H        1.900600000     -0.185644000     -2.964864000
H        1.069763000     -1.672458000     -2.487152000
C        3.001326000     -2.739347000     -0.891428000
H        3.411994000     -3.321595000     -1.720096000
H        2.031467000     -3.164625000     -0.630343000
H        3.672522000     -2.852324000     -0.041573000
C        4.272385000     -0.692760000     -1.596763000
H        4.913768000     -0.724954000     -0.719581000
H        4.224615000      0.337297000     -1.950765000
H        4.752288000     -1.284599000     -2.380603000
61
TS, 3a--A                             (-2981.18018778)  [x1 Im.freq. -535.9908]
Ni      -0.232372000     -0.128364000     -0.048852000
H       -0.307183000     -1.700129000      0.257527000
P        1.969094000     -0.146038000      0.077793000
N       -3.322276000     -0.213377000      0.248172000
N       -2.326573000      1.638016000     -0.158607000
N       -0.063782000      1.793233000     -0.320564000
C       -2.104538000      0.296435000      0.036931000
C       -4.299834000      0.774463000      0.175615000
H       -5.343476000      0.559565000      0.314602000
C       -3.675222000      1.943998000     -0.077571000
H       -4.061122000      2.939703000     -0.195477000
C       -3.604828000     -1.632364000      0.542319000
H       -2.626258000     -2.089036000      0.652031000
C       -4.340410000     -2.276048000     -0.624250000
H       -5.334227000     -1.841495000     -0.750205000
H       -4.459334000     -3.343264000     -0.433445000
H       -3.783227000     -2.152028000     -1.552704000
C       -4.355147000     -1.756537000      1.861018000
H       -3.808785000     -1.266539000      2.668278000
H       -4.465924000     -2.812026000      2.111419000
H       -5.353293000     -1.319811000      1.798149000
C       -1.220852000      2.473994000     -0.347440000
C       -1.274958000      3.841778000     -0.523472000
H       -2.218944000      4.365392000     -0.549133000
C       -0.065156000      4.513722000     -0.660243000
H       -0.062668000      5.586881000     -0.795422000
C        1.131633000      3.814527000     -0.624951000
H        2.078434000      4.324355000     -0.730396000
C        1.108125000      2.434077000     -0.461608000
C        2.344538000      1.586705000     -0.468930000
H        3.139196000      2.042012000      0.121611000
H        2.713262000      1.535172000     -1.495010000
C        2.447498000     -0.221510000      1.888617000
C        1.773696000      0.982292000      2.567291000
H        0.695196000      0.989002000      2.399224000
H        2.184240000      1.934059000      2.229978000
H        1.944734000      0.912544000      3.643953000
C        1.867503000     -1.502647000      2.503229000
H        2.275188000     -2.404607000      2.052935000
H        0.782503000     -1.532510000      2.401884000
H        2.110054000     -1.520282000      3.568602000
C        3.957046000     -0.157445000      2.119108000
H        4.146548000     -0.071229000      3.192396000
H        4.409723000      0.707880000      1.633021000
H        4.459450000     -1.056554000      1.766369000
C        3.016890000     -1.213993000     -1.046338000
C        2.318466000     -1.184190000     -2.415501000
H        2.898787000     -1.788508000     -3.116815000
H        2.255837000     -0.174744000     -2.826195000
H        1.310084000     -1.592317000     -2.365987000
C        3.050957000     -2.654181000     -0.526041000
H        3.525765000     -3.285815000     -1.280897000
H        2.053044000     -3.050288000     -0.340713000
H        3.634873000     -2.737281000      0.389469000
C        4.451986000     -0.695279000     -1.203828000
H        5.013091000     -0.732138000     -0.273387000
H        4.488274000      0.323256000     -1.589420000
H        4.967049000     -1.334037000     -1.925944000
N       -0.503998000     -3.039100000     -0.045883000
N       -0.823574000     -3.076751000     -1.174812000
O       -1.021728000     -2.318918000     -2.112651000
61
Complex A                             (-2981.23063557)
Ni      -0.250063000     -0.192794000     -0.145459000
H       -0.945949000     -1.240205000      1.902762000
P        1.993310000     -0.186183000     -0.157957000
N       -3.397345000     -0.252772000     -0.099240000
N       -2.349536000      1.609769000      0.030798000
N       -0.092773000      1.749324000     -0.239731000
C       -2.162745000      0.256208000     -0.088738000
C       -4.352490000      0.752166000      0.024159000
H       -5.406290000      0.542725000      0.037895000
C       -3.695998000      1.928632000      0.105048000
H       -4.059352000      2.934996000      0.202832000
C       -3.726324000     -1.684129000     -0.276044000
H       -2.764717000     -2.175948000     -0.380285000
C       -4.521990000     -1.876453000     -1.560053000
H       -5.498334000     -1.391718000     -1.502310000
H       -4.683780000     -2.942154000     -1.724892000
H       -3.981315000     -1.473885000     -2.417856000
C       -4.445743000     -2.214779000      0.954665000
H       -3.859526000     -2.036210000      1.855790000
H       -4.589651000     -3.290627000      0.850424000
H       -5.427865000     -1.751996000      1.071441000
C       -1.228473000      2.440776000     -0.034667000
C       -1.253759000      3.816006000      0.076413000
H       -2.179346000      4.342450000      0.254024000
C       -0.044197000      4.488859000     -0.045429000
H       -0.020350000      5.566610000      0.042223000
C        1.125094000      3.783937000     -0.287476000
H        2.070504000      4.293674000     -0.402556000
C        1.076180000      2.400249000     -0.391514000
C        2.267776000      1.558282000     -0.719819000
H        3.183912000      1.990995000     -0.321859000
H        2.373078000      1.540149000     -1.807393000
C        2.798803000     -0.273482000      1.531494000
C        2.241518000      0.908217000      2.340759000
H        1.150761000      0.895074000      2.379888000
H        2.564269000      1.871923000      1.948053000
H        2.612086000      0.829096000      3.365097000
C        2.402233000     -1.572576000      2.242918000
H        2.718231000     -2.462432000      1.704249000
H        1.327866000     -1.634421000      2.402519000
H        2.884023000     -1.586770000      3.223600000
C        4.323694000     -0.166733000      1.449055000
H        4.722142000     -0.078752000      2.463024000
H        4.647964000      0.711499000      0.888936000
H        4.763065000     -1.053121000      0.995339000
C        2.784799000     -1.265982000     -1.465888000
C        1.803733000     -1.265107000     -2.650735000
H        2.237413000     -1.854554000     -3.462171000
H        1.618897000     -0.261298000     -3.037528000
H        0.849403000     -1.715433000     -2.378668000
C        2.936279000     -2.700756000     -0.947769000
H        3.245546000     -3.336430000     -1.781093000
H        1.997413000     -3.091158000     -0.556932000
H        3.700964000     -2.772062000     -0.175896000
C        4.146142000     -0.737736000     -1.932831000
H        4.887422000     -0.739612000     -1.137039000
H        4.082234000      0.269751000     -2.343641000
H        4.511782000     -1.391836000     -2.728529000
N       -1.063111000     -2.270699000      1.978118000
N       -0.760347000     -2.819720000      0.907621000
O       -0.354474000     -2.110278000     -0.121438000
61
TS, A--B                              (-2981.16756040)  [x1 Im.freq. -592.2729]
Ni      -0.260357000     -0.154687000     -0.035895000
H       -0.347803000     -1.822509000     -0.445518000
P        1.971167000     -0.168319000     -0.124540000
N       -3.365423000     -0.249067000     -0.134328000
N       -2.360247000      1.635017000      0.037799000
N       -0.097676000      1.823657000     -0.070128000
C       -2.140845000      0.284597000     -0.090274000
C       -4.344521000      0.733560000     -0.023913000
H       -5.393747000      0.501907000     -0.037656000
C       -3.714435000      1.922460000      0.085319000
H       -4.100946000      2.919875000      0.186805000
C       -3.656094000     -1.686603000     -0.306198000
H       -2.682716000     -2.148315000     -0.438468000
C       -4.478657000     -1.906817000     -1.568245000
H       -5.471021000     -1.460258000     -1.483833000
H       -4.604398000     -2.977513000     -1.732423000
H       -3.976729000     -1.481793000     -2.438696000
C       -4.321483000     -2.242933000      0.944336000
H       -3.716310000     -2.044773000      1.829227000
H       -4.439021000     -3.322284000      0.841663000
H       -5.311594000     -1.807261000      1.092536000
C       -1.254162000      2.493152000      0.052118000
C       -1.309060000      3.867389000      0.163635000
H       -2.250831000      4.385059000      0.267203000
C       -0.099302000      4.554064000      0.144330000
H       -0.096310000      5.631760000      0.236929000
C        1.095683000      3.865888000     -0.000828000
H        2.039895000      4.390150000     -0.033030000
C        1.070088000      2.480191000     -0.118567000
C        2.295000000      1.653988000     -0.359403000
H        3.120712000      2.000002000      0.259293000
H        2.606335000      1.811980000     -1.393105000
C        2.916984000     -0.590175000      1.439000000
C        2.287183000      0.285966000      2.535765000
H        1.216501000      0.102470000      2.630189000
H        2.442363000      1.350682000      2.357819000
H        2.757132000      0.039035000      3.490392000
C        2.725431000     -2.063081000      1.815842000
H        3.190403000     -2.736890000      1.100091000
H        1.676162000     -2.326409000      1.910989000
H        3.199028000     -2.233090000      2.786021000
C        4.415572000     -0.292947000      1.332910000
H        4.858606000     -0.388952000      2.327616000
H        4.627809000      0.715287000      0.976898000
H        4.920408000     -1.002115000      0.679747000
C        2.630818000     -0.942628000     -1.701607000
C        1.648240000     -0.496721000     -2.798598000
H        1.963215000     -0.933243000     -3.749342000
H        1.626840000      0.586841000     -2.924499000
H        0.632961000     -0.837469000     -2.588804000
C        2.600919000     -2.471143000     -1.598977000
H        2.773375000     -2.890335000     -2.593310000
H        1.641708000     -2.842120000     -1.239526000
H        3.385212000     -2.846069000     -0.944306000
C        4.046383000     -0.487180000     -2.072135000
H        4.791236000     -0.860910000     -1.373538000
H        4.140682000      0.597289000     -2.129318000
H        4.289318000     -0.888256000     -3.059404000
N       -0.719281000     -1.658698000      1.725430000
N       -0.774947000     -2.743935000      1.301982000
O       -0.630676000     -3.217591000      0.154022000
59
Complex B                             (-2871.74694408)
Ni      -0.282324000     -0.366008000     -0.173918000
P        1.944585000     -0.235441000     -0.030697000
N       -3.409286000     -0.569251000      0.091368000
N       -2.472235000      1.345021000     -0.108751000
N       -0.212720000      1.594948000     -0.258456000
C       -2.208253000     -0.000504000     -0.071737000
C       -4.416658000      0.390148000      0.132064000
H       -5.452990000      0.134130000      0.247703000
C       -3.829366000      1.599006000      0.012068000
H       -4.247330000      2.588445000      0.006738000
C       -3.630895000     -2.028592000      0.191136000
H       -2.688809000     -2.421614000      0.568679000
C       -3.922375000     -2.606085000     -1.187652000
H       -4.852405000     -2.196980000     -1.588056000
H       -4.026852000     -3.689512000     -1.118306000
H       -3.116687000     -2.381032000     -1.887752000
C       -4.721829000     -2.347798000      1.202293000
H       -4.526084000     -1.864843000      2.160677000
H       -4.745914000     -3.425807000      1.362322000
H       -5.707729000     -2.043482000      0.847077000
C       -1.396438000      2.231916000     -0.201343000
C       -1.508840000      3.608011000     -0.220728000
H       -2.473303000      4.089808000     -0.168487000
C       -0.333794000      4.344320000     -0.300774000
H       -0.378084000      5.425005000     -0.310849000
C        0.888996000      3.695077000     -0.372944000
H        1.812894000      4.250718000     -0.444554000
C        0.926656000      2.306606000     -0.362050000
C        2.199641000      1.531325000     -0.511341000
H        3.019804000      2.005190000      0.026216000
H        2.473169000      1.540999000     -1.568438000
C        2.505246000     -0.365005000      1.752676000
C        1.778156000      0.758752000      2.510259000
H        0.695281000      0.689922000      2.395397000
H        2.099113000      1.750842000      2.191751000
H        2.008703000      0.663862000      3.573698000
C        2.042857000     -1.710222000      2.329589000
H        2.579791000     -2.551203000      1.897482000
H        0.977964000     -1.871154000      2.163582000
H        2.232060000     -1.710244000      3.406102000
C        4.015909000     -0.200881000      1.929244000
H        4.244529000     -0.171642000      2.998252000
H        4.383031000      0.727208000      1.487827000
H        4.567613000     -1.034617000      1.497764000
C        2.972497000     -1.217195000     -1.242603000
C        2.178312000     -1.213775000     -2.559324000
H        2.752063000     -1.754521000     -3.316202000
H        2.005884000     -0.203656000     -2.936665000
H        1.214949000     -1.706944000     -2.435135000
C        3.103324000     -2.660402000     -0.745027000
H        3.549140000     -3.265248000     -1.539003000
H        2.128688000     -3.080893000     -0.497874000
H        3.752897000     -2.726972000      0.126352000
C        4.359246000     -0.611597000     -1.485736000
H        4.966556000     -0.581867000     -0.583992000
H        4.302437000      0.397138000     -1.896036000
H        4.882669000     -1.231956000     -2.218248000
O       -0.245298000     -2.205490000     -0.184033000
H       -1.089050000     -2.538994000     -0.503148000
57
Complex 4a                            (-2795.97178129) 
Ni      -0.281157000     -0.398492000     -0.032712000
H       -0.291983000     -1.906335000     -0.068641000
P        1.925998000     -0.230564000     -0.006812000
N       -3.379262000     -0.707004000     -0.014831000
N       -2.500889000      1.248371000     -0.002918000
N       -0.257995000      1.560500000     -0.008854000
C       -2.187256000     -0.087563000     -0.021575000
C       -4.422133000      0.212388000      0.008669000
H       -5.454380000     -0.086271000      0.018391000
C       -3.868556000      1.446235000      0.015904000
H       -4.321521000      2.420724000      0.032772000
C       -3.553617000     -2.169859000     -0.026380000
H       -2.538128000     -2.558343000     -0.067790000
C       -4.310897000     -2.605806000     -1.273483000
H       -5.337244000     -2.232858000     -1.269110000
H       -4.349655000     -3.695266000     -1.313399000
H       -3.813102000     -2.245754000     -2.174969000
C       -4.218491000     -2.636107000      1.261906000
H       -3.652102000     -2.302626000      2.132593000
H       -4.261899000     -3.726064000      1.276168000
H       -5.239432000     -2.257209000      1.344211000
C       -1.440159000      2.183375000     -0.000958000
C       -1.597370000      3.546890000      0.007995000
H       -2.570053000      4.012701000      0.013127000
C       -0.398038000      4.301692000      0.009913000
H       -0.460613000      5.383301000      0.019160000
C        0.827015000      3.697522000      0.000739000
H        1.734577000      4.286382000      0.002668000
C        0.934238000      2.264026000     -0.012483000
C        2.108413000      1.532683000     -0.028809000
H        3.062959000      2.039409000     -0.016985000
C        2.706028000     -0.874583000      1.585858000
C        2.055802000     -0.054848000      2.711144000
H        0.966953000     -0.139447000      2.686060000
H        2.313996000      1.001413000      2.643717000
H        2.402627000     -0.434801000      3.676206000
C        2.359342000     -2.349671000      1.816588000
H        2.819529000     -3.009117000      1.084532000
H        1.281499000     -2.509125000      1.786437000
H        2.720979000     -2.650136000      2.804669000
C        4.223245000     -0.678383000      1.629185000
H        4.591093000     -0.919998000      2.631345000
H        4.507011000      0.353090000      1.413147000
H        4.736428000     -1.332986000      0.925437000
C        2.788912000     -0.884759000     -1.546772000
C        1.843634000     -0.527906000     -2.705386000
H        2.304801000     -0.823918000     -3.652262000
H        1.648255000      0.544915000     -2.745385000
H        0.887803000     -1.046000000     -2.612211000
C        2.967494000     -2.403198000     -1.503849000
H        3.286127000     -2.754114000     -2.489920000
H        2.036501000     -2.913156000     -1.252712000
H        3.732470000     -2.701804000     -0.788026000
C        4.140883000     -0.207401000     -1.795754000
H        4.865015000     -0.422495000     -1.011963000
H        4.034608000      0.874574000     -1.877791000
H        4.555387000     -0.573886000     -2.739844000
60
TS, 4a--A*                            (-2980.69036475)  [x1 Im.freq. -477.2102]
Ni       0.230160000     -0.058824000      0.079865000
H        0.289356000     -1.632125000      0.354607000
P       -1.995600000     -0.056654000      0.094510000
N        3.350366000     -0.158199000      0.170768000
N        2.329869000      1.703726000     -0.103041000
N        0.070438000      1.851904000     -0.100553000
C        2.115807000      0.363351000      0.080328000
C        4.321567000      0.827089000      0.037011000
H        5.372770000      0.608000000      0.077207000
C        3.678479000      2.003274000     -0.134778000
H        4.057356000      2.999126000     -0.272931000
C        3.648928000     -1.580713000      0.406262000
H        2.676178000     -2.045396000      0.526064000
C        4.435339000     -1.749035000      1.699587000
H        5.426223000     -1.296388000      1.627211000
H        4.565302000     -2.811649000      1.908684000
H        3.904882000     -1.295228000      2.538004000
C        4.356680000     -2.183262000     -0.799655000
H        3.777513000     -2.021885000     -1.708395000
H        4.474129000     -3.257996000     -0.654031000
H        5.350205000     -1.749504000     -0.931978000
C        1.207558000      2.553337000     -0.185202000
C        1.269025000      3.916850000     -0.313594000
H        2.207249000      4.444952000     -0.377196000
C        0.022132000      4.590002000     -0.347146000
H        0.011164000      5.668253000     -0.450595000
C       -1.155609000      3.909051000     -0.247072000
H       -2.102544000      4.431493000     -0.267533000
C       -1.165288000      2.478009000     -0.108054000
C       -2.287355000      1.685374000      0.018772000
H       -3.272272000      2.129095000     -0.008105000
C       -2.838257000     -0.827277000     -1.405497000
C       -2.348222000     -0.015138000     -2.613842000
H       -1.257471000      0.005898000     -2.665200000
H       -2.706361000      1.013025000     -2.582019000
H       -2.719598000     -0.482527000     -3.530102000
C       -2.404478000     -2.281809000     -1.608947000
H       -2.642695000     -2.921413000     -0.762841000
H       -1.335341000     -2.341894000     -1.799640000
H       -2.920655000     -2.684941000     -2.485364000
C       -4.363732000     -0.737134000     -1.320349000
H       -4.795365000     -1.045012000     -2.277554000
H       -4.701338000      0.280458000     -1.117723000
H       -4.766041000     -1.395624000     -0.551210000
C       -2.713183000     -0.672455000      1.725428000
C       -1.708214000     -0.213169000      2.793841000
H       -2.088813000     -0.477419000      3.784678000
H       -1.561880000      0.868029000      2.766808000
H       -0.737420000     -0.693871000      2.661777000
C       -2.825056000     -2.197687000      1.767692000
H       -3.081261000     -2.508288000      2.784914000
H       -1.886746000     -2.682959000      1.498483000
H       -3.608581000     -2.565201000      1.105959000
C       -4.073806000     -0.039248000      2.034960000
H       -4.843188000     -0.334079000      1.323884000
H       -4.012671000      1.049233000      2.044539000
H       -4.399417000     -0.363711000      3.028005000
N        0.811942000     -3.324432000     -0.766422000
N        0.455826000     -3.055945000      0.316259000
O        1.081736000     -2.811177000     -1.842476000
60
Complex A*                            (-2980.74428632)
Ni      -0.249211000     -0.092721000      0.050718000
H       -0.650974000     -4.165559000      0.163139000
P        2.006226000     -0.026034000      0.056517000
N       -3.387893000     -0.221232000      0.157537000
N       -2.396631000      1.663613000     -0.068057000
N       -0.128869000      1.820889000     -0.103036000
C       -2.166962000      0.326205000      0.071937000
C       -4.374701000      0.753505000      0.057889000
H       -5.422612000      0.520166000      0.097950000
C       -3.750537000      1.944864000     -0.081460000
H       -4.145308000      2.938600000     -0.184849000
C       -3.645344000     -1.667702000      0.305711000
H       -2.679015000     -2.088819000      0.567729000
C       -4.109231000     -2.253536000     -1.020964000
H       -5.064158000     -1.821519000     -1.328498000
H       -4.237477000     -3.332060000     -0.921232000
H       -3.372689000     -2.069580000     -1.803283000
C       -4.626397000     -1.922994000      1.441248000
H       -4.282469000     -1.458077000      2.366593000
H       -4.708707000     -2.997728000      1.607488000
H       -5.623666000     -1.544162000      1.209521000
C       -1.279877000      2.516632000     -0.162897000
C       -1.359690000      3.876527000     -0.295846000
H       -2.307736000      4.388978000     -0.338199000
C       -0.125996000      4.569899000     -0.372252000
H       -0.133896000      5.648203000     -0.473576000
C        1.060252000      3.902445000     -0.321533000
H        2.000770000      4.433087000     -0.381132000
C        1.096167000      2.471194000     -0.189387000
C        2.243974000      1.709573000     -0.144825000
H        3.212457000      2.184861000     -0.197971000
C        2.725459000     -0.531297000      1.722906000
C        2.090888000      0.425333000      2.743936000
H        1.000100000      0.372057000      2.720771000
H        2.382910000      1.459192000      2.562524000
H        2.420990000      0.144376000      3.747677000
C        2.324311000     -1.964003000      2.093088000
H        2.797425000     -2.707182000      1.455417000
H        1.246478000     -2.106680000      2.028948000
H        2.639080000     -2.162916000      3.121737000
C        4.247451000     -0.380412000      1.769394000
H        4.595282000     -0.551581000      2.792882000
H        4.566522000      0.620577000      1.473928000
H        4.743792000     -1.106542000      1.126854000
C        2.850559000     -0.876003000     -1.394086000
C        1.905888000     -0.648797000     -2.584868000
H        2.376174000     -1.031911000     -3.494977000
H        1.699357000      0.412554000     -2.734060000
H        0.958376000     -1.170220000     -2.445505000
C        3.023555000     -2.379629000     -1.169168000
H        3.344539000     -2.843173000     -2.106476000
H        2.093768000     -2.858196000     -0.865107000
H        3.786573000     -2.590736000     -0.420771000
C        4.207586000     -0.238160000     -1.709786000
H        4.922994000     -0.355347000     -0.897184000
H        4.107120000      0.824767000     -1.929222000
H        4.628744000     -0.723207000     -2.595570000
N       -0.611945000     -2.656058000     -0.928685000
N       -0.746744000     -3.889412000     -0.833799000
O       -0.391223000     -2.012750000      0.210580000
60
TS, A*--5a                            (-2980.69031434)  [x1 Im.freq. -1802.461]
Ni      -0.249226000     -0.119694000      0.002617000
H        0.283494000     -3.210088000     -0.198455000
P        2.000865000     -0.015852000      0.092385000
N       -3.395299000     -0.245982000      0.132226000
N       -2.409568000      1.633598000     -0.144438000
N       -0.146744000      1.817446000     -0.124960000
C       -2.174733000      0.294701000     -0.001224000
C       -4.383654000      0.729142000      0.060120000
H       -5.429468000      0.495675000      0.140763000
C       -3.762784000      1.917096000     -0.112467000
H       -4.158668000      2.911009000     -0.208495000
C       -3.657735000     -1.676727000      0.372413000
H       -2.669979000     -2.119267000      0.456939000
C       -4.392750000     -2.285292000     -0.813422000
H       -5.394350000     -1.861989000     -0.918049000
H       -4.493852000     -3.361695000     -0.667915000
H       -3.842201000     -2.115526000     -1.738593000
C       -4.405443000     -1.858869000      1.686890000
H       -3.858736000     -1.398428000      2.511311000
H       -4.512547000     -2.923778000      1.897759000
H       -5.405239000     -1.422139000      1.644339000
C       -1.299930000      2.498073000     -0.223042000
C       -1.392199000      3.858598000     -0.365030000
H       -2.343495000      4.360952000     -0.442762000
C       -0.164816000      4.564062000     -0.398366000
H       -0.180256000      5.642189000     -0.502113000
C        1.027420000      3.909727000     -0.301686000
H        1.963022000      4.451950000     -0.326181000
C        1.072296000      2.479461000     -0.168710000
C        2.224455000      1.725402000     -0.083382000
H        3.189606000      2.210414000     -0.096679000
C        2.693631000     -0.531480000      1.768046000
C        2.031511000      0.408342000      2.786888000
H        0.941939000      0.356331000      2.731612000
H        2.328568000      1.444669000      2.629570000
H        2.333766000      0.111341000      3.794946000
C        2.291985000     -1.969642000      2.113589000
H        2.746922000     -2.703339000      1.451864000
H        1.210979000     -2.098909000      2.069033000
H        2.621051000     -2.194411000      3.132410000
C        4.212997000     -0.368750000      1.849853000
H        4.540166000     -0.547647000      2.878845000
H        4.527660000      0.638921000      1.573096000
H        4.732874000     -1.080997000      1.210620000
C        2.914307000     -0.824679000     -1.346437000
C        1.990963000     -0.633524000     -2.559676000
H        2.500705000     -0.986654000     -3.460716000
H        1.737594000      0.417898000     -2.707048000
H        1.063882000     -1.196496000     -2.448232000
C        3.162719000     -2.319806000     -1.138526000
H        3.551935000     -2.746175000     -2.067688000
H        2.249290000     -2.856236000     -0.888910000
H        3.899180000     -2.507748000     -0.358183000
C        4.248153000     -0.123197000     -1.628890000
H        4.943207000     -0.199465000     -0.794023000
H        4.103159000      0.931608000     -1.860520000
H        4.718715000     -0.594340000     -2.497072000
N       -1.080456000     -2.955176000     -1.158634000
N       -0.345658000     -3.861101000     -1.043525000
O       -0.338481000     -1.966968000     -0.000856000
27
(TMS)2N-                              (-873.662525846)  [x1 Im.freq. -28.8539]
N        0.000013000     -0.000809000      0.762717000
Si       1.534882000      0.001737000      0.128172000
Si      -1.534874000     -0.001963000      0.128157000
C        2.853678000      0.192063000      1.481304000
H        3.870135000      0.168417000      1.073949000
H        2.731424000      1.139508000      2.016208000
H        2.772711000     -0.611618000      2.220444000
C        2.013694000     -1.589114000     -0.805734000
H        1.896848000     -2.468178000     -0.163612000
H        1.371968000     -1.738401000     -1.679939000
H        3.051630000     -1.568691000     -1.156914000
C        1.891722000      1.400398000     -1.116071000
H        1.656510000      2.377916000     -0.683212000
H        2.941057000      1.418070000     -1.431675000
H        1.279413000      1.287316000     -2.016504000
C       -2.853390000     -0.200022000      1.480483000
H       -2.772828000      0.599905000      2.223744000
H       -3.869943000     -0.174984000      1.073440000
H       -2.730410000     -1.150112000      2.010507000
C       -1.890417000     -1.395163000     -1.122578000
H       -1.278159000     -1.277402000     -2.022442000
H       -1.654407000     -2.374472000     -0.694217000
H       -2.939728000     -1.412273000     -1.438289000
C       -2.015310000      1.592726000     -0.798318000
H       -1.898644000      2.469034000     -0.152410000
H       -1.374208000      1.746261000     -1.672247000
H       -3.053441000      1.573186000     -1.148962000
28
(TMS)2NH                              (-874.194747515) 
N        0.000034000      0.005746000     -0.804636000
Si       1.581109000      0.011141000     -0.087936000
Si      -1.581124000     -0.010065000     -0.088162000
C        2.797969000      0.564357000     -1.401280000
H        3.820255000      0.564948000     -1.013019000
H        2.774442000     -0.104167000     -2.266952000
H        2.571968000      1.575170000     -1.751297000
C        1.614904000      1.188406000      1.371857000
H        1.372552000      2.208954000      1.065668000
H        0.904697000      0.891925000      2.147954000
H        2.608943000      1.200928000      1.828664000
C        2.072621000     -1.693466000      0.527287000
H        2.067104000     -2.422885000     -0.287564000
H        3.078255000     -1.680615000      0.958648000
H        1.384862000     -2.050905000      1.297906000
C       -2.798836000     -0.531352000     -1.413717000
H       -2.573839000     -1.533672000     -1.787983000
H       -3.820936000     -0.540561000     -1.025094000
H       -2.775207000      0.157703000     -2.263080000
C       -2.066645000      1.682995000      0.562608000
H       -1.379669000      2.020383000      1.342863000
H       -2.055434000      2.429901000     -0.236158000
H       -3.073551000      1.665217000      0.990769000
C       -1.620046000     -1.217350000      1.346829000
H       -1.380531000     -2.232016000      1.019534000
H       -0.909291000     -0.939160000      2.129194000
H       -2.614360000     -1.236510000      1.802842000
H       -0.000091000      0.008536000     -1.816568000
87
TS, A*--C*                            (-3854.40855936)  [x1 Im.freq. -1509.9666]
Ni      -1.428100000      0.406082000      0.129348000
P       -2.610708000     -1.510716000      0.162249000
N        0.224076000      3.046976000     -0.069338000
N       -1.911302000      3.129457000     -0.215602000
N       -3.177935000      1.247857000     -0.143101000
C       -0.863753000      2.267051000     -0.043544000
C       -0.123954000      4.381583000     -0.246483000
H        0.607405000      5.167718000     -0.293604000
C       -1.472714000      4.435986000     -0.340169000
H       -2.135404000      5.269584000     -0.483233000
C        1.602782000      2.533657000      0.052365000
H        1.482176000      1.452306000      0.079944000
C        2.225078000      3.013889000      1.354323000
H        2.315596000      4.103162000      1.375493000
H        3.221853000      2.589038000      1.458921000
H        1.628175000      2.695047000      2.209317000
C        2.417590000      2.924320000     -1.172085000
H        1.892660000      2.650945000     -2.087971000
H        3.367377000      2.392353000     -1.154189000
H        2.624529000      3.997293000     -1.195894000
C       -3.208940000      2.582164000     -0.274114000
C       -4.350848000      3.322686000     -0.451903000
H       -4.323243000      4.396427000     -0.550311000
C       -5.561597000      2.589996000     -0.499307000
H       -6.494078000      3.123180000     -0.641349000
C       -5.571612000      1.231579000     -0.372144000
H       -6.499777000      0.677155000     -0.411902000
C       -4.347477000      0.501423000     -0.180476000
C       -4.247934000     -0.867897000     -0.034934000
H       -5.139303000     -1.478385000     -0.071126000
C       -2.230578000     -2.589278000     -1.336649000
C       -2.449903000     -1.667750000     -2.547126000
H       -1.799001000     -0.791992000     -2.504601000
H       -3.481409000     -1.320847000     -2.609797000
H       -2.214280000     -2.218604000     -3.461960000
C       -0.760589000     -3.025636000     -1.329025000
H       -0.577702000     -3.838948000     -0.630135000
H       -0.106305000     -2.197617000     -1.060766000
H       -0.485821000     -3.383252000     -2.325979000
C       -3.153303000     -3.802897000     -1.458388000
H       -2.972255000     -4.302317000     -2.415982000
H       -4.207115000     -3.518402000     -1.428596000
H       -2.969834000     -4.533490000     -0.670831000
C       -2.597075000     -2.471797000      1.778310000
C       -2.607372000     -1.390711000      2.871438000
H       -2.668712000     -1.871785000      3.852431000
H       -3.466866000     -0.725890000      2.767639000
H       -1.695979000     -0.792776000      2.840627000
C       -1.328747000     -3.315064000      1.927928000
H       -1.262401000     -3.680059000      2.957445000
H       -0.433700000     -2.730472000      1.720728000
H       -1.340975000     -4.185291000      1.272537000
C       -3.837664000     -3.354496000      1.946482000
H       -3.890588000     -4.145384000      1.199691000
H       -4.756160000     -2.769153000      1.892007000
H       -3.805245000     -3.831226000      2.931283000
O        0.282193000     -0.335119000      0.364313000
N        0.738667000     -0.417763000      1.802802000
N        1.922734000     -0.523043000      1.928962000
H        2.738533000     -0.474629000      0.937774000
N        3.752386000     -0.419804000      0.043036000
Si       3.385619000     -1.320760000     -1.344698000
Si       5.234176000      0.040845000      0.711460000
C        4.854429000     -1.582762000     -2.516865000
H        5.620291000     -2.232043000     -2.086837000
H        4.509827000     -2.050883000     -3.445581000
H        5.331389000     -0.635650000     -2.786705000
C        2.791854000     -3.052875000     -0.869115000
H        3.606777000     -3.608236000     -0.393431000
H        1.973198000     -2.991202000     -0.149577000
H        2.445635000     -3.635770000     -1.728307000
C        2.044705000     -0.526553000     -2.409166000
H        1.198851000     -0.246331000     -1.779516000
H        2.421288000      0.368648000     -2.912368000
H        1.692301000     -1.216378000     -3.183088000
C        6.630163000     -1.234219000      0.541227000
H        6.296569000     -2.228366000      0.853186000
H        6.992671000     -1.312360000     -0.486427000
H        7.484144000     -0.958655000      1.169389000
C        5.946902000      1.634989000     -0.029042000
H        5.306086000      2.496430000      0.176311000
H        6.938126000      1.855916000      0.381836000
H        6.051048000      1.552319000     -1.115165000
C        5.071778000      0.350803000      2.568339000
H        4.287505000      1.074571000      2.799459000
H        4.823795000     -0.571797000      3.100143000
H        6.013347000      0.731396000      2.977830000
57
Complex C*                            (-2870.68608433)
Ni      -0.295661000     -0.356971000     -0.011341000
P        1.929272000     -0.142445000     -0.001297000
N       -3.354814000     -0.623523000     -0.006814000
N       -2.499238000      1.346523000     -0.005506000
N       -0.258342000      1.645177000     -0.005652000
C       -2.172535000      0.011598000     -0.009065000
C       -4.411504000      0.280545000     -0.001936000
H       -5.441380000     -0.028518000      0.000383000
C       -3.875025000      1.524726000     -0.001135000
H       -4.343782000      2.491977000      0.002249000
C       -3.423574000     -2.094278000     -0.007633000
H       -2.353159000     -2.376632000     -0.012879000
C       -4.110173000     -2.590218000     -1.272089000
H       -5.157951000     -2.278706000     -1.320544000
H       -4.083612000     -3.681279000     -1.302242000
H       -3.596916000     -2.214772000     -2.159294000
C       -4.095561000     -2.592273000      1.263934000
H       -3.570996000     -2.219489000      2.145605000
H       -4.069887000     -3.683435000      1.291250000
H       -5.142263000     -2.279547000      1.325807000
C       -1.437468000      2.272543000     -0.002074000
C       -1.594093000      3.644367000      0.006140000
H       -2.568542000      4.107959000      0.008800000
C       -0.399094000      4.395535000      0.012058000
H       -0.457437000      5.477991000      0.018584000
C        0.828590000      3.784617000      0.010925000
H        1.737017000      4.373410000      0.016924000
C        0.934536000      2.353425000      0.002813000
C        2.114930000      1.622063000      0.003207000
H        3.064152000      2.142972000      0.011737000
C        2.729279000     -0.814234000      1.572664000
C        1.974064000     -0.114884000      2.715284000
H        0.901468000     -0.306916000      2.655303000
H        2.124443000      0.965269000      2.694939000
H        2.339381000     -0.496100000      3.673903000
C        2.460270000     -2.321962000      1.672812000
H        3.149486000     -2.895947000      1.053537000
H        1.435789000     -2.542919000      1.347702000
H        2.600230000     -2.651291000      2.708290000
C        4.220120000     -0.506013000      1.718595000
H        4.553678000     -0.766964000      2.729270000
H        4.431427000      0.554975000      1.566677000
H        4.826863000     -1.079647000      1.019986000
C        2.766410000     -0.799036000     -1.560676000
C        1.989983000     -0.149137000     -2.717975000
H        2.399588000     -0.502372000     -3.669481000
H        2.069314000      0.938663000     -2.692627000
H        0.931629000     -0.411072000     -2.680952000
C        2.569821000     -2.317876000     -1.642284000
H        2.736216000     -2.656186000     -2.670836000
H        1.552686000     -2.580734000     -1.329076000
H        3.276842000     -2.850553000     -1.006247000
C        4.242613000     -0.422975000     -1.701767000
H        4.870254000     -0.942980000     -0.980518000
H        4.398860000      0.651405000     -1.581774000
H        4.597878000     -0.698013000     -2.701104000
O       -0.369329000     -2.125643000     -0.008922000
58
Complex 5a   (-2871.25684523)
Ni      -0.267945000     -0.329524000     -0.040885000
H       -1.035162000     -2.490825000     -0.566880000
P        1.968629000     -0.151507000      0.022085000
N       -3.411464000     -0.581428000      0.050361000
N       -2.488723000      1.348109000     -0.043288000
N       -0.233610000      1.612097000     -0.004532000
C       -2.206785000      0.011303000     -0.010305000
C       -4.433401000      0.361406000      0.032830000
H       -5.472131000      0.090174000      0.067334000
C       -3.852135000      1.580345000     -0.021154000
H       -4.283263000      2.564269000     -0.037954000
C       -3.610732000     -2.041839000      0.109506000
H       -2.659291000     -2.430386000      0.467519000
C       -3.900292000     -2.590522000     -1.281926000
H       -4.842919000     -2.195382000     -1.667171000
H       -3.976326000     -3.678153000     -1.243136000
H       -3.105143000     -2.325051000     -1.980098000
C       -4.689173000     -2.405641000      1.119925000
H       -4.480414000     -1.959650000      2.093410000
H       -4.713857000     -3.489343000      1.238187000
H       -5.679081000     -2.084417000      0.791080000
C       -1.410193000      2.256142000     -0.041868000
C       -1.553304000      3.619981000     -0.065563000
H       -2.522897000      4.090792000     -0.096749000
C       -0.352956000      4.370308000     -0.043295000
H       -0.408185000      5.452119000     -0.053978000
C        0.863184000      3.754003000     -0.009258000
H        1.778079000      4.330945000      0.006974000
C        0.962087000      2.320444000      0.000131000
C        2.142640000      1.604249000      0.010546000
H        3.089735000      2.124129000      0.029380000
C        2.706004000     -0.808447000      1.628403000
C        1.964249000     -0.048680000      2.739951000
H        0.886867000     -0.219227000      2.688595000
H        2.140617000      1.025361000      2.683937000
H        2.317757000     -0.405557000      3.711247000
C        2.419755000     -2.305492000      1.799827000
H        3.048120000     -2.919314000      1.157938000
H        1.378808000     -2.539464000      1.575933000
H        2.631536000     -2.591022000      2.834903000
C        4.206456000     -0.534942000      1.748970000
H        4.541207000     -0.788076000      2.760012000
H        4.443934000      0.516154000      1.574912000
H        4.784893000     -1.140013000      1.051761000
C        2.834679000     -0.808448000     -1.512475000
C        1.930334000     -0.384436000     -2.681181000
H        2.399246000     -0.680118000     -3.624244000
H        1.781090000      0.696287000     -2.701818000
H        0.953699000     -0.865298000     -2.617097000
C        2.930444000     -2.336095000     -1.496075000
H        3.220197000     -2.686111000     -2.491688000
H        1.971190000     -2.785071000     -1.236269000
H        3.687446000     -2.686848000     -0.795564000
C        4.220913000     -0.189543000     -1.716776000
H        4.919791000     -0.468255000     -0.929956000
H        4.171613000      0.899133000     -1.763255000
H        4.633641000     -0.544000000     -2.666415000
O       -0.215229000     -2.189318000     -0.165803000
