23
Acetophenol
C       -0.029782    0.038131   -0.169720
C        1.343217    0.103510   -0.537638
C        1.965910    1.362348   -0.527779
C        1.283912    2.535118   -0.163253
C       -0.066637    2.450156    0.193076
C       -0.725166    1.209193    0.189332
H        3.020819    1.417965   -0.821609
H        1.801620    3.499027   -0.167036
H       -0.623794    3.349581    0.476115
H       -1.779787    1.161027    0.470069
O       -0.614473   -1.208183   -0.180658
C        2.157681   -1.117423   -0.939306
C        2.262998   -2.193995    0.154432
H        2.718054   -1.772243    1.066856
H        1.270653   -2.596189    0.405025
H        2.911505   -3.022595   -0.186198
C       -2.009473   -1.295710    0.121114
H       -2.614096   -0.704000   -0.591286
H       -2.266711   -2.359782    0.020976
H       -2.226979   -0.961375    1.153495
O        1.591890   -1.649443   -2.162304
H        3.184405   -0.750456   -1.154588
H        2.003346   -2.520661   -2.317777

21
Acetophenone
C       -3.344045    0.342772    0.440744
C       -1.996300    0.374575   -0.028104
C       -1.432236    1.636648   -0.322704
C       -2.145376    2.827860   -0.169942
C       -3.469904    2.774675    0.292471
C       -4.067493    1.544101    0.596319
H       -0.398022    1.634296   -0.680300
H       -1.677159    3.787644   -0.407668
H       -4.050078    3.694840    0.420594
H       -5.098828    1.524441    0.954789
O       -3.892718   -0.884671    0.727611
C       -1.097111   -0.818864   -0.245298
C       -1.576777   -2.232580    0.029312
H       -1.889065   -2.344920    1.081078
H       -2.464339   -2.472577   -0.579755
H       -0.756772   -2.927463   -0.201177
C       -5.245699   -0.932475    1.199948
H       -5.948680   -0.521645    0.452346
H       -5.461672   -1.998255    1.358711
H       -5.358980   -0.387497    2.154962
O        0.058979   -0.639135   -0.657538

4
Formaldehyde
C       -0.980001   -0.479258    0.000001
O        0.212323   -0.221056    0.000000
H       -1.760175    0.323606    0.000000
H       -1.358129   -1.532958    0.000000

52
Tricyclohexylphosphine
P        0.317241   -0.406897    0.000000
C        1.520364    1.051721   -0.291119
H        1.929017    1.002096   -1.319820
C        0.746763    2.383181   -0.127002
H        0.273226    2.397035    0.875176
H       -0.079949    2.445325   -0.858246
C        1.668117    3.612210   -0.271944
H        2.067003    3.650529   -1.305451
H        1.084480    4.540115   -0.126809
C        2.841255    3.551692    0.723062
H        2.445588    3.625031    1.755801
H        3.514474    4.417220    0.582185
C        3.622130    2.233553    0.572783
H        4.434667    2.177286    1.320757
H        4.110432    2.212115   -0.422132
C        2.700644    1.002012    0.707291
H        3.296450    0.083365    0.560880
H        2.299918    0.955674    1.740516
C        1.467752   -1.929053   -0.168824
H        2.176704   -1.791853    0.674299
C        2.291626   -2.088512   -1.463829
H        2.887872   -1.179198   -1.663328
H        1.601925   -2.209604   -2.321980
C        3.218657   -3.322654   -1.397428
H        3.973981   -3.166234   -0.601268
H        3.779666   -3.427811   -2.344705
C        2.423691   -4.607237   -1.096943
H        1.745855   -4.821120   -1.947778
H        3.105975   -5.473274   -1.015316
C        1.588711   -4.457880    0.189001
H        2.271426   -4.357086    1.056386
H        0.988232   -5.369029    0.367688
C        0.668175   -3.220352    0.129418
H       -0.090281   -3.378164   -0.664414
H        0.109490   -3.109476    1.076730
C       -0.707254   -0.489252   -1.630507
H       -0.791862   -1.580525   -1.819397
C       -0.118649    0.161123   -2.902414
H        0.888680   -0.235653   -3.117708
H        0.002568    1.249950   -2.739854
C       -1.039210   -0.053550   -4.124536
H       -0.605633    0.439585   -5.014537
H       -1.085576   -1.136385   -4.357823
C       -2.463577    0.468716   -3.860054
H       -2.428684    1.569671   -3.734849
H       -3.114338    0.273301   -4.732185
C       -3.059590   -0.165826   -2.589560
H       -3.198981   -1.252826   -2.757944
H       -4.063496    0.249568   -2.383629
C       -2.140082    0.038381   -1.368008
H       -2.092707    1.119161   -1.124580
H       -2.566087   -0.456296   -0.476574

2
H2
H       -2.524738   -2.544828    0.000000
H       -3.275262   -2.544828    0.000000

2
N2
N        0.233171   -0.489655    0.000000
N       -0.883792   -0.489655    0.000000

