112
TSAN01CPCH_a, electronic energy = -3589.04609565 a.u
P       0.306169    0.389931   -0.783289
C       1.625402   -0.242377    0.009456
C      -1.252418    0.017085    0.085322
H      -1.072863   -0.464414    1.050163
Si      1.845192   -1.098770    1.638906
C       2.741507   -2.724681    1.423476
H       2.866636   -3.223793    2.388475
H       2.168633   -3.390849    0.776511
H       3.726571   -2.598017    0.972258
C       2.882336    0.089549    2.649116
C       2.714548    1.470297    2.505128
H       1.959555    1.853396    1.824190
C       3.510628    2.363486    3.209459
H       3.367724    3.430126    3.076826
C       4.490900    1.891151    4.073336
H       5.120413    2.589113    4.617241
C       4.663890    0.522333    4.238975
H       5.426759    0.148010    4.915279
C       3.864075   -0.366278    3.532500
H       4.017797   -1.433747    3.665916
C       0.274283   -1.437704    2.600616
C      -0.227729   -0.484131    3.492838
H       0.311905    0.446526    3.637428
C      -1.408168   -0.705751    4.188659
H      -1.785706    0.047465    4.874184
C      -2.100452   -1.899321    4.017227
H      -3.022503   -2.076645    4.562768
C      -1.604012   -2.867874    3.152928
H      -2.135742   -3.804380    3.016343
C      -0.429402   -2.636470    2.449420
H      -0.069514   -3.398086    1.765663
Si      3.168467   -0.048062   -1.035094
C       4.743881    0.148658   -0.050365
H       4.917808   -0.654119    0.667927
H       5.593142    0.186985   -0.739400
H       4.724992    1.082936    0.514168
C       3.274152   -1.590411   -2.099148
C       4.278116   -2.546345   -1.931489
H       5.068673   -2.376051   -1.206192
C       4.287780   -3.719822   -2.677013
H       5.075028   -4.452394   -2.525718
C       3.290822   -3.954325   -3.615188
H       3.293994   -4.871244   -4.196629
C       2.286934   -3.011139   -3.806180
H       1.502224   -3.190098   -4.534690
C       2.282444   -1.846752   -3.052160
H       1.484757   -1.121996   -3.199310
C       2.966613    1.458523   -2.132506
C       3.050049    1.411312   -3.524632
H       3.265010    0.469055   -4.019381
C       2.853490    2.552420   -4.294945
H       2.914611    2.492329   -5.377570
C       2.576361    3.766039   -3.680735
H       2.418228    4.657705   -4.279959
C       2.509205    3.837122   -2.293095
H       2.302599    4.787103   -1.809393
C       2.703368    2.695267   -1.531174
H       2.627869    2.762297   -0.449600
Si     -2.279160   -1.201252   -0.934641
C      -2.264885   -0.792682   -2.755591
H      -1.246295   -0.814661   -3.151103
H      -2.849820   -1.538473   -3.301401
H      -2.674446    0.196729   -2.964122
C      -1.539492   -2.908815   -0.705715
C      -0.210780   -3.124704   -1.086198
H       0.376542   -2.314723   -1.499309
C       0.397347   -4.363200   -0.938692
H       1.425838   -4.495982   -1.259596
C      -0.317385   -5.420312   -0.387894
H       0.154059   -6.389896   -0.258235
C      -1.644315   -5.234116   -0.017192
H      -2.212869   -6.061591    0.397235
C      -2.249380   -3.994494   -0.185193
H      -3.290395   -3.873600    0.096433
C      -4.030383   -1.176139   -0.286937
C      -5.066907   -0.597925   -1.023799
H      -4.871671   -0.208621   -2.017818
C      -6.347171   -0.486993   -0.494697
H      -7.136936   -0.025164   -1.079606
C      -6.615348   -0.965688    0.781709
H      -7.615149   -0.879382    1.196404
C      -5.598517   -1.551148    1.527962
H      -5.800786   -1.918919    2.529501
C      -4.320239   -1.646596    0.998658
H      -3.526008   -2.065640    1.607602
Si     -2.126748    1.652800    0.454693
C      -3.505618    1.450088    1.696557
H      -3.198403    0.787272    2.508787
H      -3.758426    2.423604    2.126599
H      -4.404942    1.022408    1.255679
C      -2.787025    2.392256   -1.135070
C      -1.970103    2.626013   -2.249651
H      -0.916218    2.367212   -2.217050
C      -2.488540    3.145270   -3.427532
H      -1.832369    3.312120   -4.276307
C      -3.843762    3.438732   -3.521873
H      -4.252708    3.838921   -4.444775
C      -4.672715    3.214563   -2.430497
H      -5.732980    3.440193   -2.496434
C      -4.145971    2.700966   -1.251864
H      -4.812466    2.526644   -0.413422
C      -0.873680    2.819842    1.234121
C      -0.780962    2.900106    2.628224
H      -1.427456    2.284314    3.245316
C       0.111901    3.763272    3.248437
H       0.163980    3.805538    4.332001
C       0.934574    4.575855    2.479179
H       1.622580    5.265354    2.958877
C       0.871001    4.503738    1.094011
H       1.512858    5.136292    0.488633
C      -0.023606    3.635164    0.480772
H      -0.064989    3.610378   -0.602507
85
TSAN03CPCanion_a, electronic energy = -2796.34506676 a.u
P      -0.037872   -0.006547   -1.711378
C       1.400793    0.069751   -0.834046
H       1.378919    0.152377    0.251267
C      -1.393171    0.111022   -0.648928
Si      3.055151   -0.035021   -1.548276
C       3.077983   -0.129859   -3.421963
H       2.670258    0.781562   -3.866389
H       4.093318   -0.278073   -3.802507
H       2.467592   -0.970354   -3.761350
C       4.101824    1.445165   -1.012016
C       3.743725    2.162494    0.134698
H       2.847824    1.883952    0.680116
C       4.492529    3.245129    0.576844
H       4.182435    3.783671    1.467968
C       5.625882    3.639998   -0.124879
H       6.212965    4.488979    0.215652
C       5.998217    2.948659   -1.271442
H       6.877785    3.256978   -1.831244
C       5.241485    1.865501   -1.704919
H       5.542149    1.346120   -2.612080
C       3.946573   -1.562457   -0.877431
C       3.197557   -2.618412   -0.349959
H       2.116374   -2.522273   -0.297113
C       3.813272   -3.771680    0.122596
H       3.206966   -4.573372    0.533290
C       5.196657   -3.889627    0.081806
H       5.680337   -4.789056    0.454581
C       5.962029   -2.844928   -0.426149
H       7.046130   -2.925438   -0.448817
C       5.338800   -1.696395   -0.896650
H       5.951302   -0.880171   -1.272869
Si     -1.167398    0.135983    1.153772
C      -2.769786    0.053898    2.136359
H      -3.472674    0.835443    1.839025
H      -2.558918    0.174190    3.203707
H      -3.260923   -0.912055    1.999480
C      -0.267099    1.696884    1.731065
C       0.023642    1.917571    3.081275
H      -0.265480    1.174274    3.821002
C       0.683491    3.065804    3.503706
H       0.902389    3.211495    4.558455
C       1.065322    4.026258    2.573954
H       1.584256    4.924411    2.898449
C       0.781380    3.830792    1.227633
H       1.091529    4.568118    0.492905
C       0.124475    2.677732    0.815811
H      -0.071794    2.513084   -0.239222
C      -0.162043   -1.351796    1.751656
C      -0.667332   -2.625327    1.470304
H      -1.598745   -2.719907    0.918516
C       0.004282   -3.774299    1.867338
H      -0.410880   -4.751670    1.634919
C       1.207556   -3.672583    2.556420
H       1.741177   -4.568143    2.862918
C       1.733775   -2.418182    2.835325
H       2.688572   -2.330337    3.345694
C       1.051398   -1.274671    2.438285
H       1.486143   -0.301945    2.650949
Si     -3.033541   -0.006904   -1.392034
C      -3.013348   -0.131660   -3.267684
H      -2.483869   -1.026452   -3.604005
H      -2.509262    0.732613   -3.706971
H      -4.035805   -0.170978   -3.656547
C      -4.139834    1.468052   -0.971190
C      -3.622025    2.574410   -0.292940
H      -2.577322    2.566419    0.003966
C      -4.412478    3.678091    0.005441
H      -3.982978    4.522065    0.538311
C      -5.748149    3.699528   -0.376443
H      -6.370572    4.559431   -0.143240
C      -6.284339    2.614707   -1.061643
H      -7.327510    2.626157   -1.367471
C      -5.485027    1.516465   -1.353752
H      -5.920181    0.675583   -1.889591
C      -3.935513   -1.557479   -0.778190
C      -3.362274   -2.799489   -1.077652
H      -2.447180   -2.832259   -1.664897
C      -3.912206   -3.986793   -0.614283
H      -3.442336   -4.935737   -0.859177
C      -5.056875   -3.958767    0.175830
H      -5.485530   -4.884284    0.550736
C      -5.640587   -2.738849    0.491043
H      -6.528844   -2.707056    1.116886
C      -5.084664   -1.555740    0.014955
H      -5.543877   -0.609476    0.285806
128
TSAN02CPCK_a, electronic energy = -4319.25376597 a.u
K      -3.686772   -1.364470   -0.309398
O      -1.545027   -1.368701   -1.885705
O      -1.415112   -2.574129    0.625570
O      -3.568014   -2.178778    2.395325
O      -6.241660   -0.642256   -1.342426
O      -6.103617   -1.839304    1.206418
O      -4.013223   -0.814745   -3.086031
C      -1.233024   -2.468459    2.018295
H      -1.038042   -1.427657    2.302459
H      -0.363957   -3.057334    2.333790
C      -0.246648   -2.145887   -0.067499
H       0.606536   -2.770866    0.209153
H      -0.010440   -1.109075    0.197433
C      -2.450739   -2.987794    2.720847
H      -2.650633   -4.026152    2.421022
H      -2.276324   -2.967922    3.805135
C      -0.490212   -2.250656   -1.538972
H       0.425640   -1.960760   -2.061226
H      -0.752547   -3.278092   -1.825230
C      -5.888078   -1.731102    2.597749
H      -6.793564   -2.027577    3.146145
H      -5.654178   -0.691160    2.861302
C      -7.207488   -1.075856    0.775816
H      -7.059005   -0.018612    1.032205
H      -8.126709   -1.422673    1.269576
C      -6.351811   -0.615150   -2.749390
H      -7.236046   -0.034449   -3.047896
H      -6.464298   -1.635699   -3.141381
C      -1.661373   -1.167309   -3.270884
H      -1.842436   -2.123113   -3.784722
H      -0.733142   -0.732099   -3.664223
C      -7.361087   -1.217191   -0.712223
H      -7.452880   -2.277685   -0.987362
H      -8.282381   -0.705059   -1.025140
C      -4.753780   -2.631867    2.997062
H      -4.658984   -2.622160    4.092855
H      -4.968858   -3.664891    2.687035
C      -5.118314    0.025129   -3.319545
H      -5.258318    0.185067   -4.398560
H      -4.957584    1.004431   -2.848403
C      -2.799175   -0.219580   -3.517737
H      -2.633909    0.711878   -2.966473
H      -2.853951    0.018948   -4.588735
P       1.512362    0.558383   -1.570926
Si      3.646977   -1.687402   -1.706717
Si     -0.543595    2.650739   -1.076545
Si      1.530944    1.948458    1.231049
C      -2.179799    2.173828   -0.232928
C       1.211136    0.539172    2.474470
C       2.974279   -3.300202   -0.978447
C       5.463766   -1.668288   -1.235437
C       0.849686    1.683595   -0.445138
C       2.823261   -0.275460   -0.924251
H       3.197005   -0.013695    0.063140
C      -3.435334    2.571275   -0.709983
H      -3.506194    3.094530   -1.660772
C       3.400391    2.183508    1.182033
C      -2.142135    1.518624    1.003904
H      -1.189055    1.159847    1.378247
C       0.305088    0.725867    3.526980
H      -0.251494    1.655717    3.595394
C      -0.359397    4.490734   -0.700065
C       6.038383   -0.523726   -0.675802
H       5.431506    0.364714   -0.531474
C       0.861889    3.480508    2.091165
H       1.188809    4.379837    1.567513
H       1.255500    3.523645    3.111541
H      -0.229499    3.516670    2.141273
C       3.990066    2.773375    0.060131
H       3.367768    2.999174   -0.800872
C       3.177496   -3.569177    0.380889
H       3.825438   -2.915447    0.959739
C       0.836970    5.111551   -1.075619
H       1.606426    4.524645   -1.571373
C       2.162478   -4.184041   -1.692921
H       1.993359   -4.017253   -2.753536
C       6.273163   -2.797889   -1.396836
H       5.846330   -3.710069   -1.808232
C       3.411654   -1.757799   -3.564446
H       2.352143   -1.737385   -3.836230
H       3.860245   -2.657356   -3.995871
H       3.881227   -0.887414   -4.028620
C      -0.742795    2.575727   -2.945572
H      -1.703067    2.989211   -3.269850
H       0.041887    3.186301   -3.400519
H      -0.630544    1.567768   -3.343904
C       0.834176   -1.422113    4.476890
H       0.703604   -2.168977    5.255030
C       1.907877   -0.676819    2.453076
H       2.613892   -0.876216    1.657389
C       0.109191   -0.237720    4.510988
H      -0.593335   -0.051091    5.318906
C       2.571933   -4.649808    1.006280
H       2.746918   -4.837084    2.062027
C      -3.293261    1.311589    1.758706
H      -3.225079    0.811123    2.720106
C       1.549397   -5.270595   -1.076959
H       0.919527   -5.940539   -1.655957
C      -4.527181    1.729979    1.266976
H      -5.428952    1.587643    1.855621
C       5.350602    3.044899    0.019144
H       5.788124    3.498495   -0.865554
C       7.374859   -0.504769   -0.295476
H       7.794182    0.394131    0.145680
C      -4.598628    2.344436    0.020048
H      -5.560169    2.662407   -0.373022
C      -1.312735    5.266546   -0.039665
H      -2.247036    4.813814    0.280150
C       8.164106   -1.633742   -0.472986
H       9.208928   -1.622015   -0.175441
C       7.611025   -2.783894   -1.026576
H       8.223429   -3.671193   -1.161326
C       1.077883    6.449324   -0.798114
H       2.019768    6.904694   -1.090150
C       1.732184   -1.638576    3.438715
H       2.302251   -2.561651    3.394371
C       1.744960   -5.500616    0.278441
H       1.267106   -6.346256    0.764333
C       4.228903    1.855823    2.257858
H       3.803222    1.383659    3.139288
C       0.116448    7.201670   -0.131463
H       0.303729    8.246686    0.097518
C      -1.080811    6.607742    0.245006
H      -1.833203    7.189286    0.770646
C       5.594487    2.114720    2.221617
H       6.221106    1.845136    3.066983
C       6.156699    2.717840    1.104020
H       7.222299    2.926303    1.074246
69
Molecule Name
P      -0.990300   -0.223800   -1.790600
C       0.324200   -0.039900   -0.683400
C      -2.465700   -0.003600   -0.979100
H      -2.479100    0.215500    0.085500
Si      1.978000   -0.246900   -1.385400
C       2.852000   -1.741900   -0.612300
C       2.220200   -2.985600   -0.732500
H       1.275800   -3.048500   -1.268700
C       2.751900   -4.131400   -0.156600
H       2.236900   -5.082600   -0.262500
C       3.937800   -4.057300    0.567000
H       4.353100   -4.948800    1.029200
C       4.580500   -2.833900    0.703500
H       5.501700   -2.765100    1.276600
C       4.041500   -1.693400    0.116900
H       4.546500   -0.741300    0.251200
C       3.100400    1.248600   -1.098700
C       2.605700    2.408400   -0.496800
H       1.566500    2.436500   -0.183100
C       3.411600    3.522900   -0.296300
H       2.998900    4.408600    0.179000
C       4.740000    3.502100   -0.702800
H       5.374300    4.370700   -0.546600
C       5.253100    2.363700   -1.314800
H       6.290000    2.341700   -1.640800
C       4.438600    1.255000   -1.508900
H       4.855900    0.373000   -1.989900
C       1.991200   -0.561000   -3.239200
H       3.021100   -0.652600   -3.598800
H       1.457900   -1.481000   -3.490500
H       1.508000    0.257800   -3.777600
Si      0.114300    0.169900    1.110000
C      -0.641600    1.846500    1.550700
C      -1.077000    2.721600    0.551900
H      -1.001700    2.408400   -0.485200
C      -1.610000    3.966300    0.864800
H      -1.947400    4.625400    0.069500
C      -1.719000    4.363900    2.192000
H      -2.136400    5.336500    2.439200
C      -1.293700    3.509500    3.202700
H      -1.375200    3.813500    4.243300
C      -0.762600    2.266600    2.879300
H      -0.437100    1.608600    3.682000
C      -1.007100   -1.156400    1.854300
C      -2.184000   -0.889800    2.555900
H      -2.503200    0.140100    2.691200
C      -2.969000   -1.916600    3.068400
H      -3.888100   -1.683600    3.599900
C      -2.584700   -3.239400    2.891200
H      -3.199300   -4.044700    3.284800
C      -1.413900   -3.527000    2.198200
H      -1.108600   -4.559700    2.049700
C      -0.639200   -2.495100    1.686600
H       0.265300   -2.732800    1.132900
C       1.718900    0.042100    2.084600
H       1.535500    0.278600    3.137400
H       2.123100   -0.971100    2.036200
H       2.482900    0.728300    1.712200
C      -3.774900   -0.090000   -1.576300
C      -4.006300   -0.365800   -2.942200
H      -3.152600   -0.529700   -3.593200
C      -5.285300   -0.430500   -3.461600
H      -5.418300   -0.645200   -4.519900
C      -6.402700   -0.226100   -2.651500
H      -7.405800   -0.279000   -3.065200
C      -6.201300    0.045000   -1.302400
H      -7.054900    0.206400   -0.647600
C      -4.920300    0.111100   -0.778100
H      -4.780900    0.321500    0.279300
111
TSAN13Si2CPCSi2anion_a, electronic energy = -3588.47586220 a.u
P      -0.382081   -0.895735   -0.064341
C      -1.487155    0.401254   -0.073447
C       1.260867   -0.411799    0.011391
Si     -1.383317    1.989155    0.817190
C      -2.029084    3.493507   -0.094107
H      -2.306296    4.300977    0.590394
H      -1.271672    3.880641   -0.775796
H      -2.902477    3.244074   -0.700428
C      -2.480180    1.710222    2.346986
C      -2.478010    0.454607    2.963509
H      -1.871701   -0.338427    2.535489
C      -3.253073    0.192325    4.084246
H      -3.238199   -0.797324    4.532927
C      -4.061639    1.189921    4.618048
H      -4.681046    0.987106    5.487579
C      -4.074206    2.447391    4.027929
H      -4.703517    3.233394    4.437949
C      -3.286840    2.700242    2.909832
H      -3.315425    3.690801    2.463954
C       0.222612    2.503967    1.662230
C       0.841672    1.650454    2.580564
H       0.517444    0.619034    2.634869
C       1.849942    2.095637    3.421565
H       2.311010    1.410806    4.127207
C       2.272499    3.419793    3.359643
H       3.060491    3.773209    4.018877
C       1.689874    4.281027    2.439965
H       2.025452    5.312338    2.370478
C       0.674447    3.823898    1.604317
H       0.228987    4.512539    0.893915
Si     -3.145518   -0.093675   -0.671585
C      -4.616148    0.775811    0.115166
H      -4.545482    1.865545    0.103233
H      -5.529135    0.483515   -0.414285
H      -4.719751    0.470079    1.157811
C      -3.233997    0.258397   -2.527025
C      -4.056437    1.240981   -3.080021
H      -4.729096    1.801697   -2.436513
C      -4.031337    1.526536   -4.441983
H      -4.676155    2.302265   -4.846935
C      -3.176466    0.825788   -5.282012
H      -3.147339    1.050782   -6.344520
C      -2.351233   -0.162933   -4.753467
H      -1.675145   -0.711944   -5.402956
C      -2.383931   -0.437302   -3.394308
H      -1.724224   -1.200770   -2.986003
C      -3.500831   -1.939502   -0.487674
C      -4.255257   -2.611884   -1.452872
H      -4.566859   -2.083736   -2.350256
C      -4.605651   -3.949159   -1.298550
H      -5.187200   -4.450279   -2.068284
C      -4.205017   -4.643220   -0.164737
H      -4.467638   -5.691042   -0.043609
C      -3.456002   -3.992751    0.809844
H      -3.121093   -4.527809    1.692781
C      -3.112312   -2.658616    0.647693
H      -2.502437   -2.179267    1.405110
Si      2.045738    0.714619   -1.181971
C       2.371578   -0.168969   -2.816992
H       1.422112   -0.518121   -3.233422
H       2.828906    0.508411   -3.545671
H       3.011123   -1.045261   -2.698638
C       1.089087    2.233413   -1.763084
C      -0.036930    2.027487   -2.568935
H      -0.434755    1.028317   -2.688301
C      -0.670411    3.073731   -3.223160
H      -1.541830    2.870782   -3.837104
C      -0.191578    4.370315   -3.072393
H      -0.684434    5.197762   -3.576001
C       0.912598    4.604670   -2.261142
H       1.288749    5.616641   -2.133382
C       1.547831    3.544760   -1.621480
H       2.423170    3.744983   -1.011564
C       3.728853    1.254138   -0.535437
C       4.917131    0.714876   -1.035979
H       4.884311    0.034541   -1.881275
C       6.145304    1.007906   -0.453262
H       7.054310    0.563851   -0.851011
C       6.209443    1.862536    0.640754
H       7.167501    2.089144    1.101276
C       5.039744    2.420016    1.145899
H       5.073254    3.083706    2.005287
C       3.818558    2.110120    0.565633
H       2.913433    2.523260    0.991385
Si      2.305389   -1.716038    0.750102
C       3.621471   -1.091271    1.933312
H       3.167632   -0.433871    2.678155
H       4.091049   -1.928623    2.459780
H       4.397543   -0.513150    1.429106
C       3.159636   -2.774011   -0.556425
C       2.379982   -3.381283   -1.548429
H       1.300381   -3.250436   -1.524432
C       2.957975   -4.110678   -2.577280
H       2.331320   -4.572092   -3.335706
C       4.342525   -4.229791   -2.650249
H       4.800458   -4.786622   -3.463374
C       5.136406   -3.623999   -1.685007
H       6.218886   -3.705418   -1.742317
C       4.545885   -2.910861   -0.646536
H       5.179648   -2.436305    0.097220
C       1.189938   -2.861985    1.766059
C       0.521805   -2.338275    2.880545
H       0.696428   -1.307509    3.173337
C      -0.375711   -3.095477    3.618907
H      -0.884208   -2.654499    4.471874
C      -0.625744   -4.415480    3.258825
H      -1.333459   -5.012812    3.827350
C       0.036322   -4.963099    2.168582
H      -0.154950   -5.992824    1.878736
C       0.935254   -4.194000    1.437101
H       1.436692   -4.639153    0.583179
86
Molecule Name
P       0.467900   -0.417800   -1.602700
C       1.168900    0.274500   -0.257400
C      -1.291200    0.065600   -1.704900
H      -1.521200    0.974900   -1.151400
Si      0.597300    1.547400    0.975300
C       0.895600    0.961600    2.725500
H       0.534900    1.707500    3.439200
H       0.351700    0.033800    2.910900
H       1.948600    0.770000    2.932100
C       1.650700    3.051900    0.589800
C       2.019800    3.339500   -0.727300
H       1.703200    2.672500   -1.525000
C       2.797800    4.448700   -1.032500
H       3.075100    4.652100   -2.062600
C       3.227600    5.293100   -0.016000
H       3.843400    6.156600   -0.248400
C       2.868100    5.027200    1.299700
H       3.201600    5.684600    2.097200
C       2.084300    3.919200    1.595100
H       1.814100    3.725500    2.629700
C      -1.187700    2.114700    0.893800
C      -1.564800    3.211900    0.110900
H      -0.818400    3.723800   -0.489800
C      -2.877200    3.665800    0.096000
H      -3.149100    4.519800   -0.517200
C      -3.839100    3.031200    0.874100
H      -4.866800    3.381200    0.863700
C      -3.482600    1.944300    1.661300
H      -4.229200    1.438300    2.264500
C      -2.168900    1.495500    1.672900
H      -1.910900    0.648000    2.298100
Si      2.905700   -0.375700    0.041700
C       4.069500    0.868300    0.812800
H       3.715700    1.302800    1.748300
H       5.029400    0.377100    1.000400
H       4.246900    1.695000    0.122000
C       2.726300   -1.865600    1.168000
C       3.192500   -1.869900    2.484000
H       3.717400   -1.002100    2.873000
C       3.000900   -2.969500    3.312900
H       3.367500   -2.949200    4.334900
C       2.342400   -4.094000    2.832500
H       2.189500   -4.953600    3.477900
C       1.878000   -4.114900    1.521700
H       1.359900   -4.989900    1.141300
C       2.068100   -3.009900    0.704700
H       1.693100   -3.033100   -0.316300
C       3.684700   -0.915800   -1.574200
C       4.249700   -2.179300   -1.755800
H       4.208200   -2.908100   -0.952000
C       4.867500   -2.524400   -2.952600
H       5.295900   -3.514700   -3.074900
C       4.936400   -1.604200   -3.989600
H       5.416600   -1.872600   -4.925800
C       4.390700   -0.335700   -3.824300
H       4.445800    0.389600   -4.630700
C       3.773200    0.000100   -2.629100
H       3.345500    0.993000   -2.515700
Si     -2.475800   -1.306400   -1.170300
C      -2.054100   -2.880400   -2.086700
H      -1.045600   -3.215400   -1.828600
H      -2.742700   -3.688300   -1.826200
H      -2.089800   -2.735200   -3.169800
C      -2.369300   -1.619100    0.669400
C      -1.154100   -1.972200    1.263000
H      -0.259400   -2.066900    0.660900
C      -1.052400   -2.188900    2.630300
H      -0.093100   -2.460500    3.059500
C      -2.179100   -2.058800    3.433900
H      -2.105800   -2.220600    4.505200
C      -3.402500   -1.727800    2.861100
H      -4.286300   -1.634700    3.485500
C      -3.494600   -1.511800    1.492200
H      -4.450600   -1.235500    1.057800
C      -4.213500   -0.742900   -1.565500
C      -5.236500   -1.662100   -1.819700
H      -5.014500   -2.725600   -1.846500
C      -6.542300   -1.242500   -2.039100
H      -7.321700   -1.972500   -2.236500
C      -6.849800    0.112400   -2.005200
H      -7.869900    0.443200   -2.175900
C      -5.847700    1.041500   -1.754100
H      -6.081000    2.101600   -1.725700
C      -4.544400    0.615000   -1.537400
H      -3.778100    1.355500   -1.335400
H      -1.514000    0.231600   -2.766800
86
Molecule Name
P      -0.061500   -1.023800    0.495300
C       1.199300   -0.267300   -0.628800
C      -1.524300   -0.590400   -0.157800
H      -1.558300    0.009500   -1.066800
Si      1.365200    1.557300   -0.149400
C       1.607200    1.789800    1.686000
H       1.539000    2.850000    1.946800
H       0.841800    1.256900    2.255200
H       2.576100    1.414800    2.017100
C       2.806100    2.314800   -1.075600
C       2.903800    2.236100   -2.469000
H       2.141400    1.711300   -3.037600
C       3.979800    2.784100   -3.152000
H       4.033400    2.706500   -4.233700
C       4.994500    3.422000   -2.447900
H       5.841500    3.846800   -2.977800
C       4.921500    3.509800   -1.063800
H       5.711900    4.005100   -0.507800
C       3.836100    2.964300   -0.389400
H       3.800600    3.034400    0.693100
C      -0.254300    2.358100   -0.651300
C      -0.661600    2.440000   -1.987600
H       0.017400    2.149600   -2.784000
C      -1.932900    2.879800   -2.329100
H      -2.226300    2.932300   -3.373500
C      -2.832900    3.244800   -1.332700
H      -3.832700    3.577100   -1.595700
C      -2.449200    3.179000   -0.001000
H      -3.146600    3.443300    0.786300
C      -1.172200    2.743300    0.328100
H      -0.903600    2.680600    1.376200
Si      2.787900   -1.279000   -0.586200
C       3.880500   -0.969900   -2.067400
H       4.276700    0.045400   -2.099600
H       4.719200   -1.671900   -2.051100
H       3.325900   -1.140900   -2.994300
C       3.691200   -0.865300    0.995400
C       4.787800    0.000800    0.999100
H       5.192000    0.365600    0.060500
C       5.361700    0.426900    2.190600
H       6.209400    1.105300    2.171800
C       4.848300   -0.013400    3.404100
H       5.292300    0.321600    4.336700
C       3.766900   -0.887300    3.421600
H       3.364500   -1.235900    4.367900
C       3.195600   -1.306400    2.228300
H       2.343000   -1.979000    2.254400
C       2.305600   -3.090000   -0.561000
C       3.040500   -4.035200    0.160100
H       3.898200   -3.715100    0.745300
C       2.686700   -5.378500    0.152500
H       3.268300   -6.095800    0.723900
C       1.586100   -5.803000   -0.581600
H       1.304700   -6.851700   -0.584200
C       0.844100   -4.880900   -1.309600
H      -0.018000   -5.206200   -1.883900
C       1.203500   -3.540100   -1.296700
H       0.605200   -2.832400   -1.864900
Si     -3.142900   -0.993800    0.645100
C      -3.010900   -2.543400    1.677100
H      -2.231200   -2.425900    2.434600
H      -3.948500   -2.754200    2.198200
H      -2.746600   -3.408700    1.064000
C      -3.617800    0.454800    1.740400
C      -2.709900    0.925900    2.693100
H      -1.734300    0.453100    2.782700
C      -3.017500    2.004500    3.509400
H      -2.296500    2.357500    4.241000
C      -4.249300    2.638900    3.383100
H      -4.491300    3.488300    4.014800
C      -5.167600    2.182100    2.446500
H      -6.130700    2.673600    2.345400
C      -4.852200    1.098200    1.634400
H      -5.574300    0.755100    0.899400
C      -4.434600   -1.158700   -0.695300
C      -5.291800   -2.257100   -0.787100
H      -5.211000   -3.066500   -0.066800
C      -6.251700   -2.337400   -1.789600
H      -6.908600   -3.200400   -1.844900
C      -6.370200   -1.313100   -2.719800
H      -7.119400   -1.373700   -3.503500
C      -5.526500   -0.210000   -2.645300
H      -5.615600    0.593300   -3.370800
C      -4.569800   -0.136800   -1.643100
H      -3.920600    0.733700   -1.592500
H       0.794800   -0.265000   -1.649700
85
CSC-H opt b3pw91-D3(bj)/6-311g(2d,p) p test
C      -1.004400    0.071200   -0.041700
S       0.483400   -0.580300   -0.319300
C       1.533600    0.359100   -1.149100
Si     -2.204300   -1.084900    0.768900
C      -3.597400   -1.362700   -0.453200
C      -3.317300   -1.409200   -1.821300
C      -4.332900   -1.531000   -2.759400
C      -5.655200   -1.608300   -2.340400
C      -5.951800   -1.577900   -0.984000
C      -4.930200   -1.457800   -0.052400
C      -1.326300   -2.707400    1.097200
C      -0.370700   -2.800200    2.113900
C       0.327100   -3.975900    2.337100
C       0.076500   -5.089900    1.546700
C      -0.868600   -5.019600    0.533900
C      -1.561200   -3.836400    0.311500
C      -2.889500   -0.400400    2.368700
Si     -1.435800    1.777900   -0.612800
Si      3.256800   -0.268500   -1.373500
C      -0.141500    2.945400    0.085800
C       0.270700    4.096400   -0.587200
C       1.181600    4.974800   -0.014900
C       1.690800    4.718600    1.250700
C       1.303900    3.571200    1.931400
C       0.401800    2.693000    1.348700
C      -3.101100    2.264000    0.090200
C      -3.186500    3.034200    1.253300
C      -4.414000    3.327000    1.829800
C      -5.583600    2.854600    1.248000
C      -5.519400    2.102200    0.083200
C      -4.289600    1.814700   -0.490900
C      -1.500200    1.866400   -2.483000
C       3.401500   -1.899600   -0.468700
C       3.949800   -1.956100    0.814200
C       4.012500   -3.154100    1.512500
C       3.519700   -4.317300    0.938600
C       2.962300   -4.279500   -0.332300
C       2.909000   -3.081800   -1.027800
C       4.442000    0.971800   -0.626700
C       3.985600    2.137500   -0.009500
C       4.876700    3.048200    0.542300
C       6.241700    2.804700    0.490300
C       6.714600    1.647000   -0.116100
C       5.820900    0.742900   -0.670000
C       3.646000   -0.484900   -3.193300
H       1.228000    1.342100   -1.489500
H      -2.287800   -1.324100   -2.154900
H      -4.095400   -1.557500   -3.817500
H      -6.453100   -1.692500   -3.070100
H      -6.983100   -1.637800   -0.653100
H      -5.180000   -1.409500    1.002100
H      -0.156900   -1.935100    2.734400
H       1.076200   -4.022100    3.119000
H       0.623300   -6.010600    1.717900
H      -1.066800   -5.887800   -0.085500
H      -2.298600   -3.789900   -0.483100
H      -3.499400    0.486200    2.190100
H      -3.498700   -1.153600    2.874900
H      -2.075900   -0.122400    3.042800
H      -0.124000    4.315600   -1.574100
H       1.492300    5.862200   -0.555300
H       2.394100    5.409000    1.703400
H       1.714900    3.356400    2.911600
H       0.115800    1.788200    1.876100
H      -2.278500    3.404600    1.717200
H      -4.459200    3.921900    2.735600
H      -6.544100    3.076400    1.700400
H      -6.427100    1.728500   -0.377100
H      -4.262600    1.211400   -1.391200
H      -2.330700    1.254800   -2.842600
H      -1.666000    2.890100   -2.826900
H      -0.584200    1.488200   -2.940900
H       4.337100   -1.050100    1.268800
H       4.446000   -3.179900    2.506500
H       3.563200   -5.253600    1.484100
H       2.561200   -5.183200   -0.776600
H       2.464800   -3.067200   -2.018100
H       2.921100    2.336200    0.050600
H       4.499100    3.947800    1.014600
H       6.938700    3.514200    0.923100
H       7.780700    1.450700   -0.155500
H       6.203600   -0.161400   -1.134600
H       3.494800    0.457000   -3.726300
H       4.685700   -0.790700   -3.334100
H       3.001500   -1.240000   -3.649300
88
Molecule Name
P      -0.289700    0.042800   -1.373700
C      -1.689800    0.343600   -0.474200
C       1.198400    0.070400   -0.490900
Si     -3.238000    0.088800   -1.403300
C      -3.042500   -0.190700   -3.248300
H      -2.461600   -1.092400   -3.452000
H      -4.022900   -0.290700   -3.725300
H      -2.523000    0.651500   -3.711200
C      -4.232300   -1.364100   -0.712100
C      -3.823900   -1.995100    0.466600
H      -2.927600   -1.648800    0.969500
C      -4.531000   -3.066800    0.998400
H      -4.187500   -3.535500    1.916600
C      -5.669200   -3.537100    0.354800
H      -6.223400   -4.376800    0.765800
C      -6.091700   -2.931000   -0.823000
H      -6.976800   -3.298100   -1.336600
C      -5.378600   -1.858300   -1.344700
H      -5.722100   -1.399400   -2.269200
C      -4.329400    1.622000   -1.183400
C      -3.740200    2.878100   -1.368800
H      -2.678900    2.930300   -1.601500
C      -4.473700    4.049600   -1.238100
H      -3.991200    5.012600   -1.383800
C      -5.823400    3.990300   -0.907700
H      -6.400000    4.905000   -0.797900
C      -6.426300    2.755400   -0.706100
H      -7.477900    2.701900   -0.435100
C      -5.683400    1.587300   -0.842300
H      -6.165400    0.629600   -0.665600
Si      1.504500   -0.077000    1.298400
C       3.318100   -0.358600    1.732500
H       3.756800   -1.206300    1.203300
H       3.398900   -0.551300    2.807200
H       3.913800    0.529400    1.513100
C       0.593900   -1.555000    2.052800
C       0.759400   -1.899700    3.399700
H       1.399800   -1.291800    4.034400
C       0.127500   -3.007300    3.950900
H       0.272400   -3.249900    5.000600
C      -0.686400   -3.807700    3.156800
H      -1.181500   -4.676400    3.582700
C      -0.858500   -3.491600    1.815100
H      -1.493700   -4.107200    1.185000
C      -0.223800   -2.379000    1.274500
H      -0.377200   -2.133100    0.228100
C       1.103700    1.462900    2.322800
C       1.672700    2.671300    1.906100
H       2.281900    2.689700    1.006600
C       1.463900    3.851300    2.607200
H       1.915800    4.775900    2.257300
C       0.673300    3.849100    3.751000
H       0.500000    4.771500    4.299200
C       0.101200    2.659700    4.184800
H      -0.524900    2.650000    5.073500
C       0.319700    1.482600    3.478300
H      -0.154000    0.567200    3.820700
Si      2.629400   -0.027400   -1.608000
C       2.224900    0.218100   -3.429400
H       1.757800    1.189300   -3.611400
H       1.537400   -0.550200   -3.788100
H       3.147200    0.164500   -4.017600
C       3.549400   -1.680000   -1.535100
C       3.003500   -2.762100   -0.839800
H       2.064100   -2.626200   -0.311800
C       3.636600   -3.998700   -0.808100
H       3.190100   -4.820100   -0.254300
C       4.838200   -4.181400   -1.481500
H       5.338800   -5.145800   -1.456800
C       5.395600   -3.123300   -2.190900
H       6.332500   -3.260200   -2.725200
C       4.753100   -1.891500   -2.216500
H       5.200600   -1.075900   -2.780200
C       3.881900    1.339500   -1.210500
C       3.448500    2.664600   -1.340300
H       2.427500    2.857300   -1.662300
C       4.277400    3.736300   -1.037200
H       3.911000    4.754100   -1.142600
C       5.572900    3.504700   -0.587300
H       6.223200    4.339200   -0.338900
C       6.025300    2.199100   -0.448400
H       7.033000    2.008600   -0.088200
C       5.187400    1.133400   -0.760200
H       5.551500    0.118900   -0.627100
C      -1.811100    0.813700    0.952600
H      -1.482500    0.063600    1.680100
H      -1.203000    1.704000    1.129300
H      -2.843100    1.075000    1.213900
69
Ph_CSC opt b3pw91-D3(bj)/6-311g(3d) p test
S      -0.934300   -0.326400   -1.567400
C       0.356400   -0.023600   -0.579100
C      -2.387500    0.034400   -0.897600
H      -2.405900    0.480500    0.088000
Si      1.989200   -0.433100   -1.333200
C       2.709700   -1.899600   -0.407400
C       2.025600   -3.119500   -0.463000
H       1.118400   -3.201300   -1.057500
C       2.467200   -4.228900    0.244200
H       1.918800   -5.164500    0.186900
C       3.610600   -4.137400    1.030200
H       3.957100   -5.000800    1.589900
C       4.304900   -2.936700    1.099200
H       5.196200   -2.859100    1.714800
C       3.856900   -1.831100    0.385600
H       4.400800   -0.894600    0.462000
C       3.155100    1.023900   -1.195300
C       2.718900    2.274100   -0.749600
H       1.681000    2.409000   -0.462100
C       3.590100    3.352700   -0.663900
H       3.227800    4.313000   -0.309800
C       4.921100    3.199700   -1.030300
H       5.605400    4.040000   -0.962900
C       5.374700    1.967100   -1.486300
H       6.413500    1.843700   -1.777900
C       4.498300    0.893500   -1.567300
H       4.869900   -0.064300   -1.924100
C       1.813100   -0.908000   -3.136300
H       2.804100   -1.108600   -3.553000
H       1.209200   -1.808600   -3.272600
H       1.361500   -0.102500   -3.720800
Si      0.152900    0.405500    1.208500
C      -0.582400    2.123000    1.373100
C      -0.925400    2.886000    0.253800
H      -0.757400    2.479600   -0.739800
C      -1.474300    4.155100    0.387300
H      -1.734400    4.729200   -0.496900
C      -1.690700    4.686900    1.652200
H      -2.119500    5.678600    1.760300
C      -1.355600    3.946300    2.779900
H      -1.519800    4.359400    3.770600
C      -0.808100    2.678300    2.637700
H      -0.552300    2.111900    3.530100
C      -1.035500   -0.837700    1.960000
C      -2.247300   -0.491100    2.561200
H      -2.531100    0.555500    2.634900
C      -3.105700   -1.463700    3.059500
H      -4.046100   -1.174100    3.519100
C      -2.762200   -2.806000    2.964700
H      -3.433400   -3.568200    3.349000
C      -1.557600   -3.170800    2.374100
H      -1.283700   -4.219000    2.298300
C      -0.705700   -2.194700    1.877100
H       0.228300   -2.494300    1.409100
C       1.771200    0.321400    2.131300
H       1.620700    0.687800    3.150900
H       2.134800   -0.705500    2.193900
H       2.544500    0.932900    1.662900
C      -3.650500   -0.215200   -1.543200
C      -3.787500   -0.832000   -2.798700
H      -2.904900   -1.165400   -3.335700
C      -5.036300   -1.025300   -3.358100
H      -5.118700   -1.503100   -4.329500
C      -6.186100   -0.618800   -2.684500
H      -7.163900   -0.777200   -3.127300
C      -6.068400   -0.014500   -1.439300
H      -6.956600    0.303300   -0.902000
C      -4.819100    0.185100   -0.875400
H      -4.731400    0.657400    0.098400
97
Molecule Name
P      -0.341800    0.222900   -0.409500
C      -0.213300   -1.049500   -1.519800
C       1.007300    0.968900    0.331900
Si      1.129100   -1.586400   -2.640500
C       1.601400   -3.394000   -2.444700
H       2.350400   -3.694300   -3.186000
H       2.011600   -3.584000   -1.452900
H       0.729900   -4.044200   -2.567900
Si     -1.884800   -1.806100   -1.507600
C      -2.300500   -2.896400   -2.984700
H      -1.543200   -3.660600   -3.178700
H      -3.258100   -3.399300   -2.817000
H      -2.400600   -2.287500   -3.886400
C      -2.096900   -2.878700    0.036400
C      -2.153400   -4.272700    0.000700
H      -2.125100   -4.788100   -0.955900
C      -2.236200   -5.025800    1.168700
H      -2.270400   -6.111000    1.114500
C      -2.267900   -4.390600    2.403300
H      -2.326400   -4.975500    3.317400
C      -2.218400   -3.000400    2.462900
H      -2.240800   -2.488500    3.420600
C      -2.133200   -2.260700    1.292900
H      -2.083600   -1.175900    1.354000
C      -3.238300   -0.487300   -1.382800
C      -4.394700   -0.690700   -0.628600
H      -4.537400   -1.636000   -0.112200
C      -5.353200    0.309800   -0.488000
H      -6.238300    0.131000    0.117600
C      -5.167000    1.540700   -1.101100
H      -5.897500    2.334300   -0.968800
C      -4.029200    1.759200   -1.873400
H      -3.858900    2.725100   -2.338100
C      -3.087100    0.752700   -2.015100
H      -2.183500    0.950200   -2.583500
Si      2.521300    0.246100    1.002400
C       2.656300    0.466000    2.874500
H       1.749400    0.098500    3.362200
H       3.499800   -0.117100    3.257900
H       2.811300    1.507000    3.163600
C       2.563000   -1.631200    0.834600
C       1.413000   -2.333500    1.210200
H       0.506500   -1.787700    1.447000
C       1.395500   -3.719200    1.278200
H       0.479200   -4.229700    1.555800
C       2.546700   -4.438300    0.977400
H       2.539700   -5.524000    1.023500
C       3.699200   -3.763900    0.591200
H       4.596300   -4.321800    0.335400
C       3.701500   -2.375100    0.517200
H       4.605900   -1.865500    0.195600
C       4.105600    1.022800    0.327200
C       5.376700    0.678500    0.799200
H       5.478300   -0.095400    1.556200
C       6.521300    1.309600    0.327000
H       7.498400    1.019200    0.704900
C       6.415100    2.316900   -0.625000
H       7.307700    2.814200   -0.995400
C       5.161100    2.687900   -1.095300
H       5.069200    3.479800   -1.833900
C       4.024600    2.045000   -0.621600
H       3.042600    2.332000   -0.988200
Si      0.184800    2.431300    1.082100
C       1.350400    3.631400    1.946400
H       2.240600    3.804500    1.335000
H       0.849500    4.592700    2.094900
H       1.684600    3.275700    2.922900
C      -1.166700    1.917700    2.299500
C      -2.448300    1.574400    1.844800
H      -2.704500    1.720400    0.801200
C      -3.389500    1.012000    2.696900
H      -4.364800    0.738400    2.306500
C      -3.073500    0.781600    4.031500
H      -3.806200    0.333300    4.697600
C      -1.815000    1.127400    4.508200
H      -1.559200    0.952200    5.550200
C      -0.877500    1.688200    3.647100
H       0.106400    1.936400    4.036700
C      -0.692400    3.447500   -0.253300
C      -0.330700    3.348600   -1.600100
H       0.452900    2.651000   -1.882100
C      -0.971300    4.095800   -2.580000
H      -0.673400    3.995100   -3.620300
C      -2.000700    4.963200   -2.231400
H      -2.512100    5.541100   -2.996700
C      -2.378300    5.077800   -0.898900
H      -3.189200    5.745300   -0.618900
C      -1.726400    4.329700    0.074100
H      -2.044000    4.417400    1.110300
C       0.536600   -1.374100   -4.425800
H       1.351200   -1.578800   -5.130000
H      -0.290500   -2.042500   -4.674000
H       0.195400   -0.348300   -4.596500
C       2.657900   -0.510800   -2.520600
H       2.378600    0.544900   -2.500700
H       3.249300   -0.705900   -1.627700
H       3.306000   -0.673000   -3.388600
65
TSAN01_CPCH_NH2_b, electronic energy = -2692.26022196 a.u
P      -1.208278    1.251036    0.371435
C      -2.042575   -0.146527   -0.042101
C       0.586914    1.076556    0.067193
H       0.896064    0.052141   -0.178783
Si     -1.370023   -1.819610   -0.595862
C      -2.679178   -2.722419   -1.636451
H      -2.296437   -3.720395   -1.885334
H      -3.639844   -2.853595   -1.128440
H      -2.862821   -2.195899   -2.580373
C       0.172670   -1.772570   -1.670488
C      -1.064062   -2.822370    0.968681
Si     -3.881114    0.034188    0.264435
C      -4.843679    0.050436   -1.366624
H      -4.743891   -0.888025   -1.919112
H      -5.911322    0.226403   -1.182922
H      -4.473657    0.857943   -2.009127
C      -4.524581   -1.372631    1.357299
C      -4.322360    1.643353    1.157531
Si      1.525228    1.443627    1.678517
C       0.967152    3.086343    2.444935
H      -0.122074    3.121587    2.560735
H       1.414737    3.190278    3.441717
H       1.269507    3.954373    1.851265
C       1.091101    0.068207    2.884773
C       3.376695    1.444133    1.382042
Si      1.031004    2.144436   -1.435121
C       2.578450    1.482978   -2.263528
H       2.428941    0.452452   -2.601555
H       2.841763    2.094149   -3.136428
H       3.433988    1.467194   -1.582903
C       1.284991    3.956571   -0.957953
C      -0.378743    2.111137   -2.701998
H       0.414973    4.348698   -0.419343
H       2.165159    4.084710   -0.318733
H       1.430796    4.568079   -1.857192
H      -1.259945    2.654426   -2.342175
H      -0.053992    2.574180   -3.642567
H      -0.696140    1.085611   -2.919499
H       3.637386    0.453926    0.985373
H       3.700726    2.214172    0.673275
H       3.919936    1.598806    2.322898
H       0.007079   -0.017065    3.028287
H       1.464826   -0.880501    2.485931
H       1.553439    0.229055    3.866480
H      -5.406868    1.681113    1.325431
H      -3.822360    1.715891    2.129154
H      -4.034365    2.524978    0.575971
H       0.148274   -0.954859   -2.398914
H       1.104566   -1.703374   -1.087574
H       0.223884   -2.713222   -2.234035
H      -0.641023   -3.803758    0.728399
H      -0.341128   -2.309056    1.609776
H      -1.987829   -2.963909    1.540758
H      -4.362151   -2.359479    0.913082
H      -4.012550   -1.358744    2.326352
H      -5.600261   -1.257157    1.541369
N       3.010323   -1.759496    0.160051
Si      2.711981   -3.190409    0.976167
H       3.914567   -4.049933    1.322644
H       2.042355   -2.980534    2.313487
H       1.784546   -4.192776    0.308151
Si      4.159870   -1.628885   -1.051224
H       4.916957   -0.320262   -1.028677
H       5.270361   -2.664906   -1.067923
H       3.641722   -1.677814   -2.477450
65
TSAN04_CPCH_NSi2_HN_PRO_a, electronic energy = -2692.25894837 a.u
P      -0.494030   -0.950772   -0.765092
C      -1.837359   -0.094242   -0.134526
C       1.032543   -0.824748    0.059439
Si     -2.016741    1.481926    0.810296
C      -3.347385    1.375243    2.169395
H      -3.454731    2.340003    2.682665
H      -4.326731    1.105228    1.758363
H      -3.086748    0.619546    2.919012
C      -0.480041    2.234861    1.613602
C      -2.582252    2.857360   -0.378466
Si     -3.403620   -0.888647   -0.728192
C      -4.122325   -1.998728    0.638276
H      -4.306068   -1.427028    1.555060
H      -5.065200   -2.473413    0.334462
H      -3.403955   -2.789787    0.884814
C      -4.804795    0.308557   -1.208116
C      -3.188282   -1.997488   -2.253310
Si      2.332164   -1.633268   -0.993943
C       2.144755   -3.520786   -1.130682
H       1.147505   -3.753683   -1.522795
H       2.889901   -3.953985   -1.811339
H       2.243278   -4.012982   -0.157778
C       2.306617   -0.989952   -2.778462
C       4.088365   -1.262859   -0.370147
Si      1.227512   -0.994065    1.881982
C       2.382640    0.287657    2.680025
H       2.024121    1.311982    2.542209
H       2.493472    0.111587    3.758423
H       3.379785    0.219649    2.228501
C       2.018264   -2.673869    2.334757
C      -0.399588   -1.083489    2.851520
H       1.351948   -3.492867    2.038694
H       2.988444   -2.848358    1.859448
H       2.163874   -2.735632    3.421879
H      -1.073147   -1.800156    2.369476
H      -0.191221   -1.435509    3.870818
H      -0.939956   -0.139760    2.924059
H       4.279463   -0.185454   -0.419834
H       4.261994   -1.583774    0.661941
H       4.829662   -1.764339   -1.006104
H       1.298386   -1.052652   -3.201966
H       2.625472    0.057751   -2.810553
H       2.986749   -1.570027   -3.416160
H      -4.169701   -2.374439   -2.572464
H      -2.743820   -1.439879   -3.085004
H      -2.535348   -2.851506   -2.051973
H      -0.179636    1.745082    2.541942
H       0.371174    2.212240    0.928400
H      -0.693397    3.286857    1.844752
H      -2.704551    3.805752    0.161961
H      -1.824765    3.010849   -1.154999
H      -3.526846    2.626797   -0.877895
H      -5.089958    0.985501   -0.396044
H      -4.519493    0.921297   -2.070989
H      -5.695928   -0.269309   -1.487427
H       1.759176    1.013747   -0.372820
N       2.091729    1.930904   -0.750016
Si      1.172207    2.503232   -2.096297
H       2.012136    2.691762   -3.322914
H       0.094778    1.531195   -2.399105
H       0.558126    3.843900   -1.834852
Si      3.278091    2.826465    0.110622
H       4.460466    2.002190    0.493784
H       3.760562    3.923236   -0.786038
H       2.797537    3.489525    1.362476
65
TSAN05_CPCH_NSi2_NSi_PRO_b, electronic energy = -2692.27857277 a.u
P       0.790063    0.668109   -0.948668
C       2.096075   -0.063855   -0.079647
C       0.037637    1.955439   -0.123268
H       0.365412    2.291859    0.862377
Si      2.853862    0.706894    1.405597
C       4.352685   -0.256496    2.081508
H       4.830035    0.321523    2.884022
H       4.042946   -1.218686    2.505672
H       5.112033   -0.456676    1.318327
C       3.479389    2.454223    0.997352
C       1.741408    0.876370    2.942535
Si      2.964287   -1.372648   -1.027388
C       4.669232   -0.820110   -1.680156
H       5.334268   -0.490791   -0.873697
H       5.177985   -1.624910   -2.228358
H       4.540109    0.028332   -2.363306
C       3.272449   -2.961172   -0.024885
C       2.015077   -1.916277   -2.581343
Si     -1.324037    2.892922   -0.910294
C      -3.053078    2.407521   -0.288891
H      -3.145917    2.568781    0.791318
H      -3.852508    2.969547   -0.789731
H      -3.212067    1.339918   -0.473531
C      -1.359478    2.674950   -2.792768
C      -1.136569    4.752073   -0.550343
H      -0.414814    3.003696   -3.239980
H      -1.501463    1.624390   -3.066660
H      -2.176843    3.257284   -3.238310
H      -0.198632    5.134003   -0.970648
H      -1.964891    5.336172   -0.972684
H      -1.113596    4.938270    0.530907
H       2.561284   -2.723549   -3.087969
H       1.010436   -2.278704   -2.341862
H       1.897697   -1.084536   -3.283768
H       4.305479    2.395791    0.278149
H       2.676190    3.034209    0.529348
H       3.832060    2.997532    1.883984
H       2.284290    1.402414    3.739578
H       0.821591    1.433180    2.739281
H       1.457948   -0.111053    3.325362
H       3.928122   -2.778737    0.833063
H       2.326311   -3.361298    0.357435
H       3.741909   -3.734607   -0.647763
Si     -2.354319   -2.083886   -0.332509
C      -0.691543   -2.895377   -0.030307
H      -0.662626   -3.408162    0.938531
H      -0.490518   -3.637726   -0.812463
H       0.118058   -2.157600   -0.051366
C      -3.690288   -3.425640   -0.376826
C      -2.359364   -1.176502   -1.972876
H      -3.285139   -0.607374   -2.115272
H      -1.512747   -0.480383   -1.999534
H      -2.252475   -1.874420   -2.812838
H      -3.743432   -3.966466    0.575037
H      -4.686438   -3.018023   -0.587887
H      -3.461390   -4.151950   -1.166885
N      -2.748323   -0.990396    0.996128
Si     -1.527317   -0.331473    2.069965
H      -1.674261   -0.979272    3.420830
H      -0.179729   -0.635216    1.560261
H      -1.753120    1.117607    2.305331
Si     -4.407169   -0.637562    1.333074
H      -5.188339   -0.384379    0.086420
H      -5.116697   -1.749428    2.044257
H      -4.505291    0.560238    2.213410
