2
H2                                     (-1.17814362135)
1        0.000000000      0.000000000      0.371710000
1        0.000000000      0.000000000     -0.371710000
34
PPh3                                   (-1036.40750075)
15       0.001299000      0.001026000     -1.259438000
6        1.601323000      0.418239000     -0.440067000
6        2.771552000     -0.106923000     -1.012064000
6        1.708812000      1.221504000      0.704181000
6        4.018792000      0.149512000     -0.443078000
1        2.703558000     -0.721256000     -1.906401000
6        2.958892000      1.487527000      1.266560000
1        0.816128000      1.637752000      1.158820000
6        4.115218000      0.950641000      0.697364000
1        4.914575000     -0.267682000     -0.894113000
1        3.028137000      2.112568000      2.152432000
1        5.086426000      1.158539000      1.136882000
6       -1.162000000      1.175841000     -0.439903000
6       -1.903952000      0.868144000      0.709545000
6       -1.300062000      2.449467000     -1.015216000
6       -2.759632000      1.816408000      1.273680000
1       -1.811250000     -0.111164000      1.166953000
6       -2.146451000      3.399972000     -0.444800000
1       -0.739423000      2.697219000     -1.913114000
6       -2.880774000      3.083968000      0.700876000
1       -3.329584000      1.564631000      2.163621000
1       -2.239166000      4.382532000     -0.898548000
1       -3.546784000      3.820042000      1.141608000
6       -0.437469000     -1.594109000     -0.441757000
6       -1.485703000     -2.338241000     -1.007193000
6        0.210824000     -2.094279000      0.696426000
6       -1.888877000     -3.545703000     -0.437624000
1       -1.989296000     -1.967281000     -1.896424000
6       -0.185637000     -3.309056000      1.259407000
1        1.023239000     -1.533234000      1.145866000
6       -1.236960000     -4.035448000      0.696864000
1       -2.704860000     -4.107546000     -0.883046000
1        0.325736000     -3.685657000      2.140856000
1       -1.544299000     -4.979632000      1.136973000
92
Complex 8                              (-2357.32774864)  [x1 Im.freq. -46.6452]
44       0.219313000     -0.624707000      0.025886000
15      -1.396251000      0.973640000      0.316624000
6       -3.047511000      0.350239000     -0.188991000
6       -3.494705000     -0.854715000      0.384448000
1       -2.889551000     -1.345461000      1.138280000
6       -4.689500000     -1.438313000     -0.030181000
1       -5.016500000     -2.369537000      0.423070000
6       -5.450203000     -0.842915000     -1.039491000
1       -6.376704000     -1.303486000     -1.369386000
6       -5.005607000      0.342139000     -1.628019000
1       -5.586489000      0.809999000     -2.417913000
6       -3.814197000      0.936230000     -1.206815000
1       -3.483654000      1.855777000     -1.676805000
6       -1.307318000      2.649648000     -0.458898000
6       -0.285055000      2.956808000     -1.361833000
1        0.451434000      2.201886000     -1.602695000
6       -0.199848000      4.228356000     -1.935906000
1        0.606145000      4.453141000     -2.628557000
6       -1.141484000      5.204362000     -1.612020000
1       -1.077183000      6.193873000     -2.055224000
6       -2.165937000      4.908643000     -0.706192000
1       -2.898630000      5.667224000     -0.446316000
6       -2.244850000      3.643049000     -0.128776000
1       -3.035377000      3.423308000      0.582259000
6       -1.631638000      1.496094000      2.073149000
6       -2.718505000      1.112525000      2.868890000
1       -3.521092000      0.518471000      2.448658000
6       -2.782649000      1.491240000      4.212119000
1       -3.633256000      1.183480000      4.813953000
6       -1.766808000      2.262153000      4.777693000
1       -1.816483000      2.552018000      5.823130000
6       -0.688451000      2.666720000      3.985229000
1        0.103746000      3.276014000      4.411070000
6       -0.622562000      2.289361000      2.646355000
1        0.221747000      2.605984000      2.043936000
8        2.189238000      0.864594000      1.770803000
6        1.457321000      0.263122000      1.074735000
7        2.411329000      0.159772000     -2.070103000
7        0.457673000     -0.089395000     -2.934234000
7       -0.952493000     -1.884096000     -1.188945000
7       -0.157023000     -2.270022000      1.284843000
6        1.098600000     -0.072791000     -1.724766000
6        1.330729000      0.109323000     -3.995259000
1        0.994021000      0.123385000     -5.019870000
6        2.562075000      0.271638000     -3.454209000
1        3.524601000      0.449155000     -3.906409000
6        3.524457000      0.155460000     -1.166074000
6        4.079412000      1.377756000     -0.760019000
6        5.176007000      1.345881000      0.103318000
1        5.613383000      2.286052000      0.430897000
6        5.709208000      0.139265000      0.571586000
6        5.126558000     -1.057929000      0.145342000
1        5.530303000     -2.003897000      0.497178000
6        4.038060000     -1.075585000     -0.733104000
6        3.473168000      2.687504000     -1.190533000
1        3.300908000      2.729175000     -2.270394000
1        4.120666000      3.523302000     -0.913702000
1        2.502966000      2.839451000     -0.704924000
6        6.892338000      0.138429000      1.506898000
1        7.114240000     -0.869457000      1.868083000
1        6.709491000      0.778561000      2.377057000
1        7.791273000      0.522443000      1.009457000
6        3.420168000     -2.373888000     -1.174934000
1        2.414105000     -2.478204000     -0.748708000
1        4.027119000     -3.223205000     -0.851238000
1        3.311709000     -2.419461000     -2.264033000
6       -0.977352000     -0.307528000     -3.047181000
1       -1.250115000     -0.257264000     -4.101235000
1       -1.483451000      0.509811000     -2.521248000
6       -1.405414000     -1.620256000     -2.451497000
6       -2.249020000     -2.466021000     -3.133407000
1       -2.561181000     -2.210951000     -4.140501000
6       -2.713093000     -3.652637000     -2.503033000
1       -3.390484000     -4.321114000     -3.024811000
6       -2.296308000     -3.924441000     -1.224575000
1       -2.636828000     -4.808837000     -0.693953000
6       -1.415995000     -3.033445000     -0.557903000
6       -0.961245000     -3.208802000      0.754738000
1       -1.252035000     -4.096884000      1.300512000
6        0.372848000     -2.504109000      2.667285000
6       -0.153090000     -3.790412000      3.329980000
1       -1.242974000     -3.784873000      3.432048000
1        0.270828000     -3.862655000      4.335641000
1        0.143332000     -4.691345000      2.783938000
6        1.904876000     -2.620350000      2.573439000
1        2.179236000     -3.447041000      1.909842000
1        2.331617000     -2.817907000      3.563454000
1        2.353916000     -1.708877000      2.180824000
6       -0.033880000     -1.322125000      3.558618000
1        0.310384000     -0.372927000      3.153493000
1        0.389444000     -1.443548000      4.561516000
1       -1.122545000     -1.271720000      3.652708000
62
Complex C                             (-1323.27272001)
44      -0.656734000      0.195766000     -0.458295000
7        1.745003000     -1.767532000     -0.090473000
7       -0.116146000     -2.724171000     -0.587325000
7       -2.375017000     -0.999035000      0.102020000
7       -2.361785000      1.687996000     -0.174013000
6        0.442085000     -1.480792000     -0.419452000
6        0.802788000     -3.744652000     -0.365913000
1        0.535350000     -4.785573000     -0.456267000
6        1.974958000     -3.144269000     -0.057725000
1        2.945344000     -3.548917000      0.180508000
6        2.778010000     -0.814351000      0.193441000
6        3.571965000     -0.347291000     -0.862618000
6        4.601131000      0.548461000     -0.562253000
1        5.222651000      0.924529000     -1.371026000
6        4.842009000      0.978579000      0.746798000
6        4.035474000      0.477941000      1.774969000
1        4.219317000      0.792200000      2.799353000
6        2.999766000     -0.426806000      1.522404000
6        3.305262000     -0.782668000     -2.278998000
1        3.335086000     -1.873238000     -2.378836000
1        4.045507000     -0.356485000     -2.960681000
1        2.312095000     -0.458589000     -2.607429000
6        5.932415000      1.978396000      1.039497000
1        6.314707000      1.867457000      2.058689000
1        5.557180000      3.004843000      0.941200000
1        6.770157000      1.871313000      0.343581000
6        2.149690000     -0.973572000      2.637647000
1        1.104186000     -0.677222000      2.499966000
1        2.493021000     -0.600049000      3.605796000
1        2.176771000     -2.068724000      2.663168000
6       -1.479085000     -2.938343000     -1.047120000
1       -1.646292000     -4.012761000     -1.123226000
1       -1.578894000     -2.492292000     -2.045684000
6       -2.519933000     -2.312750000     -0.157716000
6       -3.622875000     -3.028367000      0.301067000
1       -3.701599000     -4.088054000      0.084532000
6       -4.615650000     -2.359947000      1.015155000
1       -5.488058000     -2.894232000      1.377324000
6       -4.481246000     -0.991722000      1.237807000
1       -5.244654000     -0.429306000      1.764183000
6       -3.341634000     -0.339230000      0.773193000
6       -3.108720000      1.130134000      0.979308000
1       -4.072615000      1.622759000      1.134446000
6       -2.178282000      3.186361000     -0.136276000
6       -3.515088000      3.896512000      0.149550000
1       -4.301556000      3.547631000     -0.529757000
1       -3.394619000      4.972824000     -0.004306000
1       -3.854208000      3.750811000      1.178687000
6       -1.150691000      3.571716000      0.930725000
1       -1.466630000      3.254607000      1.928900000
1       -1.040285000      4.660601000      0.948507000
1       -0.177439000      3.125420000      0.725307000
6       -1.697742000      3.606361000     -1.530245000
1       -0.763810000      3.113817000     -1.799455000
1       -1.539518000      4.688475000     -1.557266000
1       -2.447378000      3.356145000     -2.290079000
1       -1.131055000      0.001827000     -2.102176000
6        0.727055000      1.307057000     -0.900773000
8        1.569271000      2.070306000     -1.194214000
1       -0.368620000      0.409283000      1.191490000
1       -2.496569000      1.273530000      1.875519000
1       -2.929800000      1.509865000     -1.002556000
