115
 2_Me_4_7_Me_5_6-triptycene_after21_beta_A_BHE_TS
C     2.0661473    0.1415216   -1.5875127
C     2.1227269    1.2837237   -0.6842069
H     0.5711701   -0.3859676   -3.1827271
C     0.9137886    2.0968983   -0.8895270
C     0.1769623    1.4489649   -1.9714200
C     0.8631971    0.2556574   -2.3485177
C    -0.2456387    1.0896361    2.2253499
C    -0.9244552   -0.1443679    2.3904173
C    -2.1254542   -0.1350396    1.6028464
C    -2.1693185    1.1421463    0.8964702
C    -0.9568692    1.9028900    1.2394277
C     3.1288446   -0.8204724   -1.7040982
C     4.2193488   -0.6289620   -0.8689934
C     4.3214246    0.5296249   -0.0174774
C     3.3448612    1.5160472    0.0579818
C    -3.3678771    1.4892904    0.1617358
C    -4.3331592    0.4945289    0.0309147
C    -3.1958602   -1.0930035    1.5419228
H    -0.6163377   -0.9251970    3.0878618
Si   -0.0197028    3.3056856    0.2932996
C    -0.9242081    4.6206006   -0.7365720
H    -0.1190282    5.2211403   -1.2045604
H    -1.4942739    5.2998817   -0.0763251
H    -1.5884107    4.2720924   -1.5377207
C     0.8843069    4.4125612    1.5436001
H     1.5620760    3.9262192    2.2566022
H     0.0819231    4.9089750    2.1246917
H     1.4419097    5.2070365    1.0143126
Zr   -0.0393413   -0.0120268    0.0090063
C    -1.0353840    1.9344209   -2.7373197
H    -0.7771689    2.8322316   -3.3273942
H    -1.3663200    1.1550946   -3.4442414
H    -1.8923383    2.1885960   -2.0967658
C     0.9928625    1.4211479    3.0256157
H     0.7758073    2.2365375    3.7389776
H     1.3097276    0.5370945    3.6020594
H     1.8438575    1.7328907    2.4024014
C     5.4769932   -1.5096272   -0.8074493
C     6.6498655   -0.6001393   -1.1863111
C     5.6518962   -1.8689713    0.6694781
H     5.4143776   -2.3985619   -1.4492302
C     6.7554506    0.5324552   -0.3543646
C     7.5622791   -0.8045898   -2.2257374
C     5.7523841   -0.7341565    1.5003567
C     5.7177209   -3.1553848    1.2154538
C     5.6690719    0.5820321    0.7229390
C     7.7760234    1.4668994   -0.5564607
C     8.5894500    0.1347542   -2.4293215
H     7.4835240   -1.6865778   -2.8712920
C     5.9152402   -0.8806764    2.8820287
H     5.6506976   -4.0381978    0.5693635
C     5.8863918   -3.3032176    2.6048090
H     5.7650609    1.4558832    1.3802089
C     8.6955630    1.2615264   -1.6010739
H     7.8639771    2.3452219    0.0929177
H     9.3118507   -0.0180292   -3.2375349
H     5.9999541    0.0001920    3.5283943
C     5.9833319   -2.1739511    3.4318342
H     5.9504803   -4.3056163    3.0405629
H     9.5006735    1.9849524   -1.7650352
H     6.1214163   -2.2984809    4.5107921
C    -5.6527053    0.6521164   -0.7443529
C    -5.6905632   -0.5354999   -1.7106546
C    -6.7785294    0.4369263    0.2707208
H    -5.7325315    1.6137678   -1.2677549
C    -5.6096207   -1.7814513   -1.0539577
C    -5.7925994   -0.4758642   -3.1046716
C    -6.6925745   -0.8061486    0.9291744
C    -7.8163977    1.3256811    0.5681188
C    -5.4967701   -1.6440724    0.4660097
C    -5.6309216   -2.9725079   -1.7880628
C    -5.8166828   -1.6733312   -3.8434432
H    -5.8639665    0.4907512   -3.6160355
C    -7.6419732   -1.1675268    1.8898287
H    -7.8894219    2.2899606    0.0527153
C    -8.7726197    0.9628946    1.5340928
H    -5.4446138   -2.6158396    0.9749841
C    -5.7365694   -2.9124219   -3.1903502
H    -5.5802851   -3.9415456   -1.2783887
H    -5.9071696   -1.6365107   -4.9339064
H    -7.5792052   -2.1357580    2.3990913
C    -8.6859770   -0.2736326    2.1899284
H    -9.5910105    1.6500000    1.7717026
H    -5.7657362   -3.8390362   -3.7727955
H    -9.4368587   -0.5481705    2.9376721
C    -4.2515876   -0.7753842    0.6991336
C     3.0407822   -1.8822951   -2.7780119
H     3.8354370   -2.6377770   -2.6893911
H     2.0701586   -2.4144137   -2.7571224
H     3.1250439   -1.4228155   -3.7815569
C    -3.2019822   -2.3139607    2.4400049
H    -3.5152453   -3.2253177    1.9017266
H    -2.2114132   -2.5085533    2.8819516
H    -3.9079923   -2.1744031    3.2804319
C     3.6430003    2.8472418    0.7134371
H     2.9944895    3.6346191    0.3038006
H     3.5177950    2.8397463    1.8123662
H     4.6855771    3.1449488    0.5118893
C    -3.6761189    2.9127878   -0.2515642
H    -3.0348569    3.6216602    0.2902157
H    -3.5553441    3.1009983   -1.3345436
H    -4.7218617    3.1575455    0.0006358
C    -0.5383754   -2.4208729    0.0529578
H    -1.1905024   -2.7083271    0.8826061
C     0.8413353   -2.4691002    0.2693462
C    -1.2258547   -2.0092325   -1.2083232
H    -2.2288676   -2.4575628   -1.2913317
H    -0.6449966   -2.1921224   -2.1245307
H     1.3494124   -0.8949079    0.8828761
H     1.5066722   -2.3608747   -0.5978886
C     1.4353911   -3.2154975    1.4455210
H     1.5161452   -4.2849048    1.1732749
H     2.4432767   -2.8494366    1.6944991
H     0.7921840   -3.1417734    2.3385550
H    -1.5193938   -0.8815804   -1.2587161
115
 2_Me_4_7_Me_5_6-triptycene_after21_beta_B_BHE_TS
C     2.1655370   -0.3021579   -1.5494362
C     2.2459242    1.0578175   -1.0310818
H     0.7405875   -1.2056874   -3.0454276
C     1.0908659    1.8217970   -1.5365030
C     0.3999160    0.9241245   -2.4530206
C     1.0133495   -0.3627828   -2.4086690
C     0.0173952    1.7355562    1.7024142
C    -0.6205970    0.5971252    2.2534255
C    -1.8654113    0.3842050    1.5790660
C    -1.9879120    1.4170270    0.5512659
C    -0.7774207    2.2532348    0.5862783
C     3.1708102   -1.2975607   -1.2975108
C     4.2228838   -0.9094200   -0.4783105
C     4.3537897    0.4450711   -0.0182823
C     3.4395393    1.4527143   -0.3203728
C    -3.2194825    1.4926930   -0.2020410
C    -4.1831328    0.5148463    0.0568403
C    -2.9200994   -0.5478558    1.8908997
H    -0.2525391    0.0411652    3.1172293
Si    0.1352657    3.3137316   -0.7512917
C    -0.8282166    4.2553945   -2.0905233
H    -0.0615329    4.6883087   -2.7629495
H    -1.3669510    5.1021970   -1.6259608
H    -1.5380471    3.6915382   -2.7084849
C     1.0509756    4.7569763    0.0778018
H     1.7369608    4.5221479    0.9017405
H     0.2573363    5.4181785    0.4783162
H     1.6034876    5.3367153   -0.6850664
Zr    0.0165159    0.0733651   -0.1722085
C    -0.7582302    1.2255727   -3.3810338
H    -0.5117620    2.0822146   -4.0308326
H    -0.9508344    0.3560310   -4.0296435
H    -1.6997685    1.4669378   -2.8579289
C     1.2677537    2.2974070    2.3344423
H     1.0154982    3.2161529    2.8954990
H     1.6895011    1.5671819    3.0436942
H     2.0519371    2.5504376    1.6110769
C     5.4086009   -1.7863432   -0.0483378
C     6.6623029   -1.1027150   -0.6032966
C     5.4743430   -1.6662152    1.4761434
H     5.3191988   -2.8289661   -0.3808093
C     6.7984826    0.2295561   -0.1648811
C     7.6166142   -1.6707406   -1.4525130
C     5.6113725   -0.3335293    1.9147396
C     5.4161424   -2.7138227    2.4009106
C     5.6607964    0.6705692    0.7595956
C     7.8909357    1.0016530   -0.5723107
C     8.7161983   -0.8949469   -1.8626981
H     7.5144359   -2.7077652   -1.7915709
C     5.6894191   -0.0410150    3.2803079
H     5.3173579   -3.7510895    2.0612809
C     5.4987959   -2.4210374    3.7745649
H     5.7789598    1.7033285    1.1124661
C     8.8523686    0.4307305   -1.4260370
H     8.0022253    2.0357714   -0.2271695
H     9.4713041   -1.3315206   -2.5242460
H     5.8031967    0.9939792    3.6221771
C     5.6344471   -1.0946698    4.2109234
H     5.4639348   -3.2349026    4.5060880
H     9.7134369    1.0252549   -1.7477862
H     5.7054423   -0.8773425    5.2816641
C    -5.5595780    0.4551179   -0.6271037
C    -5.7002812   -0.9730150   -1.1591490
C    -6.5923870    0.6123547    0.4937851
H    -5.6793210    1.2041230   -1.4202176
C    -5.5674693   -1.9501150   -0.1512342
C    -5.9555783   -1.3492982   -2.4823250
C    -6.4588474   -0.3640045    1.5011883
C    -7.5913416    1.5872769    0.5787496
C    -5.3133995   -1.3454848    1.2308940
C    -5.6867746   -3.3091721   -0.4617947
C    -6.0823512   -2.7155870   -2.7941545
H    -6.0689411   -0.5905454   -3.2647511
C    -7.3231403   -0.3721104    2.5999640
H    -7.7010229    2.3437451   -0.2064138
C    -8.4625821    1.5788779    1.6831649
H    -5.2264846   -2.1114841    2.0125496
C    -5.9475760   -3.6882956   -1.7916696
H    -5.5917791   -4.0695401    0.3215767
H    -6.2940141   -3.0197654   -3.8242972
H    -7.2233187   -1.1325316    3.3825208
C    -8.3294142    0.6071790    2.6856761
H    -9.2514168    2.3342189    1.7571936
H    -6.0542891   -4.7485631   -2.0427290
H    -9.0142760    0.6075071    3.5396286
C    -4.0498676   -0.4834144    1.0873865
C     3.0763127   -2.6360735   -1.9906874
H     3.8802115   -3.3223745   -1.6875278
H     2.1126668   -3.1367905   -1.7845454
H     3.1420316   -2.5084155   -3.0880100
C    -2.7779289   -1.4393129    3.1026300
H    -3.5823735   -2.1859849    3.1704253
H    -1.8158767   -1.9829838    3.1053249
H    -2.8017424   -0.8326873    4.0280113
C     3.8201228    2.9079112   -0.1367743
H     3.1556571    3.5635325   -0.7157204
H     3.8080071    3.2459133    0.9160775
H     4.8466715    3.0698325   -0.5100636
C    -3.5477492    2.6870199   -1.0698119
H    -2.9126056    3.5428398   -0.8027326
H    -3.4220755    2.4916685   -2.1514335
H    -4.5957015    2.9945395   -0.9189865
C    -0.9686684   -2.3242346   -0.2850788
H    -1.9360837   -1.9268818    0.0749464
C     0.0255543   -2.4864725    0.6628445
H    -0.1596429   -2.2801102    1.7200245
C    -1.0214849   -3.0721490   -1.6109506
H    -1.3418117   -4.1073972   -1.3739584
H    -0.0101786   -3.1659285   -2.0461133
H     1.1573555   -0.9503794    0.8693692
H     0.9278941   -3.0716160    0.4510988
C    -2.0109067   -2.4850508   -2.6262204
H    -1.7370525   -1.4543158   -2.9164646
H    -2.0373471   -3.0974215   -3.5437464
H    -3.0331842   -2.4565523   -2.2105029
115
 2_Me_4_7_Me_5_6-triptycene_after21_beta_C_BHE_TS
C     2.1244104   -0.0524143   -1.5895530
C     2.1941661    1.2212974   -0.8795136
H     0.6982169   -0.7337203   -3.2019812
C     1.0347304    2.0438120   -1.2727697
C     0.3515846    1.2798130   -2.3099870
C     0.9738713    0.0076810   -2.4518666
C    -0.0395207    1.4937420    1.9166498
C    -0.6740932    0.2863402    2.2952489
C    -1.9318984    0.1812566    1.6122570
C    -2.0542163    1.3565355    0.7479292
C    -0.8376651    2.1722910    0.8931313
C     3.1474326   -1.0558635   -1.4895742
C     4.1898737   -0.7795509   -0.6158019
C     4.3045490    0.4885601    0.0435594
C     3.3826103    1.5221991   -0.1176633
C    -3.2759900    1.5439063    0.0023236
C    -4.2346614    0.5299714    0.0912315
C    -2.9842431   -0.7877172    1.7620106
H    -0.2983942   -0.3886083    3.0658103
Si    0.0767722    3.4072684   -0.2845454
C    -0.8807517    4.5250332   -1.4861406
H    -0.1086135    5.0458643   -2.0861221
H    -1.4253742    5.3000703   -0.9154840
H    -1.5835371    4.0507761   -2.1827618
C     0.9867634    4.7207158    0.7430337
H     1.6662956    4.3709268    1.5307822
H     0.1893307    5.3185724    1.2269329
H     1.5447256    5.4020191    0.0739704
Zr   -0.0642064    0.1260357   -0.1872858
C    -0.8433316    1.6693489   -3.1550504
H    -0.6206844    2.5784587   -3.7399202
H    -1.0770160    0.8584783   -3.8640885
H    -1.7562294    1.8724852   -2.5683382
C     1.2167107    1.9547382    2.6157547
H     0.9696980    2.7828403    3.3054756
H     1.6404100    1.1295541    3.2107306
H     1.9976956    2.3088094    1.9323037
C     5.3915398   -1.6954094   -0.3411063
C     6.6293756   -0.9116960   -0.7901282
C     5.4717454   -1.8162234    1.1823943
H     5.3113389   -2.6714744   -0.8380197
C     6.7491222    0.3369378   -0.1474856
C     7.5849130   -1.3226596   -1.7243611
C     5.5897149   -0.5663993    1.8244852
C     5.4399425   -2.9969961    1.9314099
C     5.6128586    0.6086888    0.8424354
C     7.8261378    1.1812775   -0.4346699
C     8.6686154   -0.4735172   -2.0142865
H     7.4961065   -2.2953390   -2.2212211
C     5.6748606   -0.4913175    3.2185863
H     5.3569895   -3.9696950    1.4332539
C     5.5296532   -2.9224658    3.3335796
H     5.7189167    1.5745676    1.3534194
C     8.7884106    0.7684791   -1.3743910
H     7.9249994    2.1494396    0.0691230
H     9.4242711   -0.7875518   -2.7414802
H     5.7738431    0.4789658    3.7184019
C     5.6461015   -1.6789761    3.9723251
H     5.5156329   -3.8417372    3.9281572
H     9.6373282    1.4205697   -1.6036277
H     5.7227547   -1.6312927    5.0634749
C    -5.5902200    0.5435355   -0.6341274
C    -5.6598764   -0.7895247   -1.3854187
C    -6.6598996    0.4932494    0.4614664
H    -5.7123223    1.4034085   -1.3053506
C    -5.5287729   -1.9075408   -0.5357717
C    -5.8401871   -0.9627973   -2.7619368
C    -6.5232952   -0.6233018    1.3105496
C    -7.6940687    1.4131267    0.6607903
C    -5.3380563   -1.5172060    0.9319074
C    -5.5809849   -3.2043327   -1.0579485
C    -5.8946218   -2.2668566   -3.2874957
H    -5.9512403   -0.0952145   -3.4221698
C    -7.4195949   -0.8273333    2.3639271
H    -7.8060491    2.2787550   -0.0016977
C    -8.5968723    1.2083612    1.7200592
H    -5.2415459   -2.3897503    1.5915884
C    -5.7665906   -3.3792214   -2.4419145
H    -5.4895649   -4.0741923   -0.3977441
H    -6.0472053   -2.4130998   -4.3617148
H    -7.3179992   -1.6976626    3.0218505
C    -8.4606537    0.0972604    2.5648207
H    -9.4126471    1.9200138    1.8823227
H    -5.8201779   -4.3901473   -2.8588516
H    -9.1702241   -0.0548040    3.3843682
C    -4.1006267   -0.6085299    0.9542942
C     3.1315799   -2.2724814   -2.3888375
H     3.4480128   -3.1848815   -1.8560394
H     2.1320723   -2.4588636   -2.8128646
H     3.8252276   -2.1353812   -3.2403400
C    -2.8928844   -1.8958777    2.7898173
H    -3.0607625   -2.8899297    2.3377525
H    -1.9131960   -1.9141240    3.2923084
H    -3.6596548   -1.7629249    3.5752851
C     3.7556305    2.9404716    0.2649161
H     3.0913458    3.6659962   -0.2238790
H     3.7360945    3.1333260    1.3536710
H     4.7834832    3.1553737   -0.0767116
C    -3.6047489    2.8549643   -0.6761349
H    -2.9714263    3.6622272   -0.2830828
H    -3.4799143    2.8254813   -1.7749030
H    -4.6539431    3.1325264   -0.4805432
C    -1.1968531   -1.9790939   -0.8135376
H    -2.1432640   -1.5376600   -0.4473892
C    -0.3690645   -2.5125887    0.1883918
C    -1.2398933   -2.4748854   -2.2484749
H    -1.9579249   -3.3154625   -2.3221457
H    -0.2636846   -2.8423321   -2.6044635
H     0.8507141   -1.2924160    0.6305355
H    -1.5956853   -1.6960452   -2.9442283
H    -0.7192565   -2.3985485    1.2208505
C     0.6112832   -3.6438954   -0.0104900
H     1.3878214   -3.6505024    0.7705517
H     0.0468930   -4.5946929    0.0588753
H     1.0964623   -3.6161638   -0.9966537
115
 2_Me_4_7_Me_5_6-triptycene_RS_after21_alpha
C     2.3683541   -0.0690869   -1.8002693
C     2.3889308    1.2187319   -1.1101759
H     1.0116688   -0.8178703   -3.4377252
C     1.2011974    1.9781542   -1.5125008
C     0.5608472    1.1780583   -2.5566291
C     1.2617690   -0.0422038   -2.7141816
C     0.1219891    1.3514827    1.6600757
C    -0.4802198    0.1124911    2.0203053
C    -1.7510119    0.0015041    1.3545668
C    -1.8841553    1.1540932    0.4734334
C    -0.6727074    1.9915015    0.6188323
C     3.3179404   -1.1175122   -1.5250841
C     4.2689238   -0.8347617   -0.5479657
C     4.3907514    0.4829881    0.0249802
C     3.5268032    1.5336277   -0.2759337
C    -3.1512627    1.3937704   -0.1742783
C    -4.1726541    0.4720019    0.0731064
C    -2.8318701   -0.8973850    1.6291421
H    -0.1235579   -0.5324783    2.8274823
Si    0.1846995    3.2936250   -0.5250006
C    -0.7788407    4.3917512   -1.7386034
H    -0.0051816    4.9310922   -2.3203372
H    -1.3551991    5.1528127   -1.1809331
H    -1.4527583    3.8992512   -2.4508864
C     1.0443742    4.6255070    0.5222557
H     1.7308190    4.2943490    1.3120298
H     0.2239901    5.1904919    1.0074003
H     1.5807714    5.3334681   -0.1366120
Zr    0.3203272   -0.0317973   -0.3701951
C    -0.6445447    1.5189664   -3.4028937
H    -0.4444364    2.4205244   -4.0079465
H    -0.8668530    0.6870522   -4.0895848
H    -1.5525010    1.7128299   -2.8082389
C     1.3342244    1.8638396    2.4045379
H     1.0158148    2.6491865    3.1151060
H     1.7943123    1.0498040    2.9890800
H     2.1086202    2.2948783    1.7585895
C     5.3780866   -1.7810295   -0.0675975
C     6.6971353   -1.1045927   -0.4567403
C     5.2985728   -1.7643944    1.4606325
H     5.2891809   -2.7943432   -0.4806181
C     6.8298322    0.1893075    0.0851897
C     7.7087459   -1.6471005   -1.2550636
C     5.4341203   -0.4700927    2.0035832
C     5.1141461   -2.8690079    2.2989799
C     5.6249374    0.6073243    0.9322710
C     7.9768089    0.9488935   -0.1659482
C     8.8631745   -0.8840694   -1.5073864
H     7.6085572   -2.6542317   -1.6747925
C     5.3852813   -0.2733129    3.3880197
H     5.0164904   -3.8764696    1.8790880
C     5.0692205   -2.6723699    3.6914019
H     5.7396725    1.6096540    1.3649938
C     8.9962017    0.4034307   -0.9671636
H     8.0850977    1.9528156    0.2595836
H     9.6635488   -1.3006828   -2.1271082
H     5.4991674    0.7308101    3.8119328
C     5.2041045   -1.3844738    4.2318009
H     4.9363236   -3.5316249    4.3566491
H     9.9000052    0.9877741   -1.1669193
H     5.1768066   -1.2429300    5.3170888
C    -5.6154672    0.5984397   -0.4478015
C    -5.9679786   -0.7490920   -1.0824052
C    -6.4907549    0.7344241    0.8033506
H    -5.7517765    1.4303535   -1.1503971
C    -5.8270386   -1.8316219   -0.1911833
C    -6.4149489   -0.9624029   -2.3903405
C    -6.3403779   -0.3467144    1.6953321
C    -7.3677117    1.7820044    1.1007370
C    -5.3432742   -1.3973520    1.1928545
C    -6.1323292   -3.1335186   -0.6017909
C    -6.7247343   -2.2710239   -2.8040717
H    -6.5322002   -0.1211936   -3.0827724
C    -7.0652390   -0.3863368    2.8900671
H    -7.4911801    2.6204383    0.4059817
C    -8.0990068    1.7421190    2.3020448
H    -5.2394638   -2.2407788    1.8880347
C    -6.5846243   -3.3484191   -1.9166810
H    -6.0313220   -3.9748892    0.0929973
H    -7.0832468   -2.4471563   -3.8233936
H    -6.9533187   -1.2283945    3.5822793
C    -7.9487642    0.6668769    3.1896253
H    -8.7923124    2.5546274    2.5420690
H    -6.8341392   -4.3622682   -2.2459113
H    -8.5248438    0.6433547    4.1202230
C    -4.0264602   -0.6393442    0.9673773
C     3.2931641   -2.3784296   -2.3574044
H     3.9331317   -3.1690867   -1.9391357
H     2.2706591   -2.7873219   -2.4535079
H     3.6497939   -2.1629164   -3.3828177
C    -2.7043335   -1.9533844    2.7068584
H    -3.2278625   -2.8852414    2.4356720
H    -1.6533832   -2.2118895    2.9101030
H    -3.1453941   -1.5929273    3.6560074
C     3.8924509    2.9621957    0.0711538
H     3.2481867    3.6747353   -0.4614270
H     3.8384934    3.1865337    1.1522941
H     4.9330628    3.1587445   -0.2428467
C    -3.4397912    2.6868155   -0.9004098
H    -2.8036508    3.4952957   -0.5122795
H    -3.2761051    2.6196959   -1.9926512
H    -4.4865046    2.9953302   -0.7520628
C    -0.4933320   -1.9775251   -1.1796360
H     0.6210543   -2.1062873   -1.3617308
C    -1.2207522   -2.3982092   -2.4648646
H    -1.1331181   -3.4985801   -2.5946202
C    -0.8128901   -2.8996628    0.0110856
H    -0.4450722   -3.9286062   -0.1839696
H    -0.3209075   -2.5773416    0.9544606
H    -1.8960120   -2.9533657    0.2004478
C    -2.7072456   -2.0114179   -2.4971167
H    -3.1722062   -2.3401900   -3.4428461
H    -3.2739139   -2.4760640   -1.6725480
H    -2.8332394   -0.9170445   -2.4120451
H    -0.7190492   -1.9493048   -3.3419962
115
 2_Me_4_7_Me_5_6-triptycene_RS_after21_beta_A
C     2.0779572    0.0990680   -1.6628561
C     2.1599992    1.3231491   -0.8693781
H     0.5615680   -0.5331940   -3.2109763
C     0.9641631    2.1360052   -1.1392391
C     0.2260320    1.4073141   -2.1718502
C     0.8774131    0.1768220   -2.4469142
C    -0.1277570    1.3988151    2.0711252
C    -0.7589361    0.1520790    2.3431302
C    -1.9860142    0.0772380    1.6000381
C    -2.0789442    1.2857661    0.7925571
C    -0.8826031    2.1129492    1.0469671
C     3.1133333   -0.9013561   -1.6698081
C     4.1614474   -0.7001491   -0.7815531
C     4.2713264    0.5095410   -0.0107300
C     3.3506283    1.5562951   -0.0844680
C    -3.2931213    1.5251511    0.0490350
C    -4.2424944    0.5012820    0.0465010
C    -3.0369463   -0.8971401    1.6786681
H    -0.4310860   -0.5548570    3.1090083
Si    0.0273870    3.4287703   -0.0438570
C    -0.9211341    4.6404394   -1.1571941
H    -0.1413020    5.2080825   -1.7024451
H    -1.4757641    5.3663565   -0.5340410
H    -1.6112261    4.2213564   -1.9004442
C     0.9597321    4.6542714    1.0685151
H     1.6541821    4.2462854    1.8138462
H     0.1726170    5.2135435    1.6118691
H     1.5055351    5.3856654    0.4439190
Zr    0.0709740    0.1299240   -0.0516750
C    -1.0158951    1.8195592   -2.9298273
H    -0.7970471    2.6991792   -3.5612303
H    -1.3400131    0.9982021   -3.5889393
H    -1.8631812    2.0797442   -2.2780792
C     1.1038141    1.8323292    2.8353083
H     0.8546121    2.6857742    3.4913713
H     1.4576481    1.0070711    3.4749933
H     1.9406772    2.1415562    2.1925572
C     5.3635895   -1.6337111   -0.5739451
C     6.6056386   -0.8146901   -0.9378991
C     5.4206575   -1.8869262    0.9343391
H     5.2921365   -2.5640602   -1.1525791
C     6.7183776    0.3726620   -0.1876760
C     7.5709276   -1.1440271   -1.8940392
C     5.5311025   -0.6983561    1.6849001
C     5.3716575   -3.1286633    1.5770061
C     5.5709425    0.5574601    0.8093761
C     7.7982447    1.2383621   -0.3882590
C     8.6577368   -0.2741280   -2.0964722
H     7.4867297   -2.0687412   -2.4758172
C     5.5915475   -0.7450691    3.0818463
H     5.2955064   -4.0540334    0.9947801
C     5.4364785   -3.1766203    2.9818913
H     5.6707265    1.4746541    1.4042251
C     8.7706708    0.9074061   -1.3493981
H     7.8916147    2.1589372    0.1987880
H     9.4212028   -0.5241160   -2.8400482
H     5.6859395    0.1773670    3.6659683
C     5.5455495   -1.9937392    3.7285623
H     5.4101235   -4.1440744    3.4937623
H     9.6222139    1.5758841   -1.5115831
H     5.6039295   -2.0417592    4.8207694
C    -5.5815675    0.5672101   -0.7063621
C    -5.6309435   -0.7112231   -1.5474681
C    -6.6779346    0.4448080    0.3560920
H    -5.6865575    1.4708731   -1.3206301
C    -5.5160775   -1.8825972   -0.7717351
C    -5.7751905   -0.7916251   -2.9365293
C    -6.5594956   -0.7257011    1.1316631
C    -7.7189957    1.3485631    0.5909571
C    -5.3640545   -1.5921461    0.7231331
C    -5.5482165   -3.1413843   -1.3804901
C    -5.8105365   -2.0575962   -3.5492823
H    -5.8714895    0.1182230   -3.5397773
C    -7.4803386   -0.9998511    2.1471122
H    -7.8171767    2.2560382   -0.0154590
C    -8.6468017    1.0731251    1.6119911
H    -5.2886415   -2.5096772    1.3213491
C    -5.6983455   -3.2235823   -2.7769812
H    -5.4655855   -4.0531874   -0.7783301
H    -5.9339225   -2.1320562   -4.6345854
H    -7.3919677   -1.9114862    2.7486272
C    -8.5282407   -0.0916210    2.3840082
H    -9.4680468    1.7717502    1.8013442
H    -5.7335595   -4.2043614   -3.2621733
H    -9.2570038   -0.2985470    3.1742323
C    -4.1264534   -0.6899191    0.8419711
C     3.0619823   -2.0193302   -2.6859982
H     3.7343143   -2.8514692   -2.4279792
H     2.0433762   -2.4292732   -2.7989822
H     3.3656373   -1.6414451   -3.6815253
C    -2.9440603   -2.0034252    2.7026352
H    -3.7372123   -2.7556732    2.5816852
H    -1.9732452   -2.5276482    2.6513442
H    -3.0292053   -1.5863351    3.7244033
C     3.7124453    2.9307023    0.4377390
H     3.0709773    3.7000573   -0.0129930
H     3.6426283    3.0245773    1.5374751
H     4.7549414    3.1685343    0.1639250
C    -3.6441563    2.8903833   -0.5025180
H    -2.9918023    3.6625313   -0.0726760
H    -3.5775753    2.9578003   -1.6045921
H    -4.6817944    3.1484293   -0.2300330
C    -0.7352141   -1.9295232   -0.5862141
H    -1.5925531   -2.0907122    0.0932510
C     0.5508570   -2.4283542    0.0838750
C    -1.0483011   -2.5752962   -1.9391482
H    -1.2859131   -3.6533393   -1.8303682
H    -0.2044690   -2.5000262   -2.6484842
H     1.0702491   -1.5934831    0.7100881
H     1.3149191   -2.6642892   -0.6758681
C     0.4373690   -3.5904113    1.0869841
H     0.0459080   -4.4798414    0.5632040
H     1.4207651   -3.8462123    1.5192901
H    -0.2548530   -3.3481783    1.9105222
H    -1.9279902   -2.0996982   -2.4071342
115
 2_Me_4_7_Me_5_6-triptycene_RS_after21_beta_B
C     2.1826772   -0.2406170   -1.6180481
C     2.2616882    1.1063461   -1.0592191
H     0.7548051   -1.1006631   -3.1431253
C     1.1018161    1.8795672   -1.5336061
C     0.4147650    1.0034061   -2.4790872
C     1.0374451   -0.2754140   -2.4895202
C     0.0364450    1.6602491    1.7175782
C    -0.5817080    0.4817640    2.2107472
C    -1.8422402    0.2996430    1.5464131
C    -1.9755602    1.3682451    0.5651060
C    -0.7627951    2.2109442    0.6233111
C     3.1783383   -1.2502481   -1.3664831
C     4.2042294   -0.8925301   -0.5010010
C     4.3376274    0.4523320   -0.0074770
C     3.4443763    1.4765911   -0.3167490
C    -3.2136693    1.4775761   -0.1678930
C    -4.1842714    0.5006170    0.0785580
C    -2.8859373   -0.6412601    1.8355252
H    -0.2161790   -0.1019130    3.0587833
Si    0.1366920    3.3290733   -0.6800861
C    -0.8390521    4.3134294   -1.9782052
H    -0.0777810    4.7756384   -2.6371372
H    -1.3826331    5.1385725   -1.4815451
H    -1.5465011    3.7657883   -2.6132942
C     1.0544571    4.7418664    0.1969300
H     1.7512342    4.4785684    1.0029021
H     0.2628950    5.3832285    0.6321341
H     1.5956921    5.3532985   -0.5490490
Zr    0.0700950    0.0751560   -0.2155640
C    -0.7706921    1.3179201   -3.3658623
H    -0.5544570    2.2002692   -3.9917224
H    -0.9706461    0.4653810   -4.0336444
H    -1.6993831    1.5273391   -2.8071362
C     1.2779201    2.2169382    2.3750132
H     1.0129581    3.1231293    2.9499883
H     1.6938432    1.4786941    3.0801833
H     2.0714612    2.4897252    1.6680021
C     5.3723365   -1.7898352   -0.0643820
C     6.6442506   -1.1048371   -0.5746021
C     5.4017975   -1.7050162    1.4633741
H     5.2809025   -2.8229872   -0.4245870
C     6.7822076    0.2155030   -0.1021480
C     7.6126467   -1.6621311   -1.4150031
C     5.5399375   -0.3837420    1.9361672
C     5.3087175   -2.7728372    2.3621802
C     5.6276455    0.6461921    0.8063591
C     7.8903457    0.9868091   -0.4664540
C     8.7279698   -0.8871751   -1.7818192
H     7.5090636   -2.6899372   -1.7804822
C     5.5844365   -0.1234300    3.3099783
H     5.2098635   -3.8011383    1.9963732
C     5.3576375   -2.5122312    3.7440053
H     5.7467795    1.6695301    1.1855431
C     8.8658548    0.4267110   -1.3112331
H     8.0029027    2.0115232   -0.0947970
H     9.4940108   -1.3151851   -2.4362772
H     5.7002415    0.9021101    3.6786493
C     5.4945805   -1.1975311    4.2143074
H     5.2962755   -3.3422203    4.4553434
H     9.7392479    1.0204021   -1.5994071
H     5.5402675   -1.0055561    5.2912305
C    -5.5746805    0.4789900   -0.5773901
C    -5.7462725   -0.9275701   -1.1566091
C    -6.5793656    0.6066681    0.5725641
H    -5.7043865    1.2574101   -1.3400111
C    -5.6027415   -1.9414982   -0.1882420
C    -6.0392546   -1.2519631   -2.4853932
C    -6.4330076   -0.4065040    1.5410461
C    -7.5654557    1.5877611    0.7151181
C    -5.3051804   -1.3900291    1.2074741
C    -5.7506925   -3.2864973   -0.5430550
C    -6.1938886   -2.6041082   -2.8420713
H    -6.1586855   -0.4641430   -3.2375733
C    -7.2722057   -0.4453320    2.6584332
H    -7.6849687    2.3726692   -0.0401600
C    -8.4115328    1.5484831    1.8383412
H    -5.2079555   -2.1841662    1.9592422
C    -6.0499305   -3.6136703   -1.8784312
H    -5.6460295   -4.0758344    0.2097580
H    -6.4328536   -2.8682983   -3.8772223
H    -7.1630096   -1.2344221    3.4107913
C    -8.2658847    0.5402350    2.8021662
H    -9.1904938    2.3083412    1.9573622
H    -6.1766365   -4.6627144   -2.1646552
H    -8.9311508    0.5165300    3.6711823
C    -4.0375004   -0.5344640    1.0647231
C     3.1186693   -2.5580992   -2.1209972
H     3.7656073   -3.3285223   -1.6752421
H     2.0920572   -2.9609043   -2.1648212
H     3.4490213   -2.4103082   -3.1674783
C    -2.7064392   -1.6094531    2.9813483
H    -3.5160763   -2.3515972    3.0340553
H    -1.7514142   -2.1598582    2.9018433
H    -2.6833252   -1.0668711    3.9456613
C     3.8321013    2.9252383   -0.0990200
H     3.1861263    3.5955173   -0.6824481
H     3.7973533    3.2459943    0.9587041
H     4.8686514    3.0840303   -0.4448430
C    -3.5451583    2.6985252   -0.9957871
H    -2.8997423    3.5420163   -0.7149091
H    -3.4391343    2.5321192   -2.0844582
H    -4.5880624    3.0097973   -0.8197041
C    -0.8440521   -2.0029252   -0.4701140
H    -1.8064622   -1.9849362    0.0739870
C     0.2866540   -2.4133452    0.4739030
H    -0.0307850   -2.8120192    1.4515561
C    -0.9897861   -2.8964363   -1.7130442
H    -1.2016471   -3.9369393   -1.3869311
H    -0.0321560   -2.9492593   -2.2669562
H     0.9851701   -1.5471471    0.8128241
H     1.0049861   -3.1067763    0.0064340
C    -2.1135092   -2.4460312   -2.6542872
H    -1.9226282   -1.4317101   -3.0509703
H    -2.2109182   -3.1348263   -3.5118273
H    -3.0854573   -2.4207562   -2.1309592
115
 2_Me_4_7_Me_5_6-triptycene_RS_after21_beta_C
C     2.1892402   -0.0601950   -1.6616331
C     2.2568482    1.2324471   -0.9848601
H     0.7991881   -0.7607481   -3.3019343
C     1.0968071    2.0403342   -1.3978621
C     0.4362170    1.2611971   -2.4408222
C     1.0679461   -0.0061050   -2.5642072
C     0.0694630    1.4385711    1.7949782
C    -0.5489450    0.2180550    2.1651932
C    -1.8422302    0.1367150    1.5375201
C    -1.9833292    1.3118681    0.6835391
C    -0.7506221    2.1209632    0.7934731
C     3.1677023   -1.0939641   -1.4491931
C     4.1785684   -0.7995251   -0.5428750
C     4.3248154    0.5087940    0.0302530
C     3.4354243    1.5524711   -0.2152220
C    -3.2287493    1.5229081   -0.0092730
C    -4.2069414    0.5323250    0.1315980
C    -2.8929983   -0.8141081    1.7304902
H    -0.1624030   -0.4600270    2.9294783
Si    0.1268960    3.3822043   -0.3900060
C    -0.8596331    4.4860064   -1.5795031
H    -0.1002060    5.0138954   -2.1895502
H    -1.4084111    5.2560225   -1.0063911
H    -1.5629661    3.9984664   -2.2664842
C     1.0332351    4.7010834    0.6328811
H     1.7261262    4.3552104    1.4107341
H     0.2343460    5.2859245    1.1300661
H     1.5747551    5.3928584   -0.0387630
Zr    0.0193680    0.0999340   -0.3146210
C    -0.7622451    1.6371241   -3.2850213
H    -0.5654441    2.5708172   -3.8391273
H    -0.9678921    0.8391721   -4.0155374
H    -1.6834041    1.7921632   -2.6950142
C     1.3288781    1.9074702    2.4835082
H     1.0688781    2.6995222    3.2101173
H     1.7898512    1.0757431    3.0411463
H     2.0843532    2.3141932    1.8009902
C     5.3273244   -1.7427312   -0.1582930
C     6.6114656   -1.0475681   -0.6229951
C     5.3542485   -1.7492712    1.3720371
H     5.2173105   -2.7496012   -0.5828521
C     6.7661486    0.2408740   -0.0729990
C     7.5756527   -1.5686931   -1.4911961
C     5.5096015   -0.4599780    1.9224492
C     5.2439985   -2.8667583    2.2061182
C     5.6149505    0.6351461    0.8566821
C     7.8870937    1.0153891   -0.3874550
C     8.7036018   -0.7898921   -1.8080742
H     7.4595447   -2.5723982   -1.9153052
C     5.5541135   -0.2824990    3.3093723
H     5.1323554   -3.8702113    1.7798942
C     5.2928015   -2.6891972    3.6010743
H     5.7487795    1.6320841    1.2966271
C     8.8580758    0.4918820   -1.2605841
H     8.0128777    2.0147242    0.0441950
H     9.4664688   -1.1900121   -2.4835632
H     5.6830065    0.7176901    3.7383643
C     5.4466715   -1.4067721    4.1485424
H     5.2180735   -3.5589223    4.2619074
H     9.7410699    1.0887951   -1.5102961
H     5.4919565   -1.2793551    5.2350285
C    -5.5989305    0.5761491   -0.5199330
C    -5.7453725   -0.7540301   -1.2653431
C    -6.6067776    0.5492110    0.6343051
H    -5.7392275    1.4391121   -1.1834841
C    -5.5914485   -1.8752082   -0.4249100
C    -6.0135855   -0.9210841   -2.6279092
C    -6.4465895   -0.5705040    1.4749131
C    -7.6085347    1.4903521    0.8909591
C    -5.3052605   -1.4907771    1.0290311
C    -5.7074275   -3.1697143   -0.9415981
C    -6.1322656   -2.2228962   -3.1483773
H    -6.1414785   -0.0503840   -3.2808953
C    -7.2859317   -0.7563161    2.5773122
H    -7.7394707    2.3586192    0.2354190
C    -8.4545197    1.3039201    1.9995612
H    -5.1915155   -2.3655192    1.6829421
C    -5.9807885   -3.3386343   -2.3116092
H    -5.5970295   -4.0422144   -0.2878170
H    -6.3514555   -2.3643092   -4.2116244
H    -7.1659066   -1.6292281    3.2286963
C    -8.2944357    0.1898330    2.8360202
H    -9.2447548    2.0325022    2.2069692
H    -6.0826895   -4.3475574   -2.7242512
H    -8.9599028    0.0521420    3.6942183
C    -4.0500614   -0.6082861    0.9824711
C     3.1435783   -2.3757772   -2.2543152
H     3.2127083   -3.2691323   -1.6091381
H     2.2259092   -2.4652042   -2.8558523
H     3.9995654   -2.4121492   -2.9534863
C    -2.7690122   -1.9356012    2.7404022
H    -3.0308903   -2.9140543    2.2999642
H    -1.7498482   -2.0126962    3.1501883
H    -3.4536783   -1.7706112    3.5932613
C     3.8202503    2.9834143    0.1039040
H     3.1716923    3.6926223   -0.4288150
H     3.7870593    3.2280493    1.1818191
H     4.8557314    3.1686323   -0.2320550
C    -3.5502153    2.8282212   -0.6997821
H    -2.9059363    3.6342453   -0.3222050
H    -3.4317913    2.7804012   -1.7987332
H    -4.5945494    3.1207563   -0.5022460
C    -1.2712621   -1.6276441   -1.0616771
H    -2.2670292   -1.4888531   -0.6034591
C    -0.3978880   -2.4712202   -0.1246770
C    -1.4562391   -2.1308882   -2.4971852
H    -2.0472682   -3.0683523   -2.5206142
H    -0.5083190   -2.3348292   -3.0243953
H     0.6029121   -1.9169162    0.1349160
H    -2.0189862   -1.3899031   -3.0917433
H    -0.8648151   -2.5700872    0.8693231
C     0.0721830   -3.8557033   -0.6045121
H     0.7446861   -4.3219194    0.1359400
H    -0.8083361   -4.5093124   -0.7294921
H     0.5971461   -3.8051713   -1.5702901
115
 2_Me_4_7_Me_5_6-triptycene_RS_after21_gamma
C     2.1213743    0.0344176   -1.6410089
C     2.1939445    1.2574005   -0.8436709
H     0.5894770   -0.6293907   -3.1570797
C     0.9807013    2.0437178   -1.0912629
C     0.2391050    1.3022776   -2.1151309
C     0.9145680    0.0964725   -2.4106595
C    -0.2494719    1.3221105    2.0897390
C    -0.8876575    0.0739924    2.3346269
C    -2.0675918   -0.0241468    1.5178363
C    -2.1249293    1.1857927    0.7052314
C    -0.9365708    2.0099332    1.0069964
C     3.1726035   -0.9485685   -1.6727384
C     4.2521628   -0.7164652   -0.8299071
C     4.3496332    0.4899466   -0.0491347
C     3.3924258    1.5054069   -0.0728414
C    -3.3295079    1.4706111   -0.0336148
C    -4.3174161    0.4847619   -0.0312599
C    -3.1395303   -0.9747580    1.5702498
H    -0.6034608   -0.6151855    3.1333050
Si    0.0162349    3.3356168   -0.0323742
C    -0.8750183    4.5637863   -1.1755727
H    -0.0669175    5.1184158   -1.6924440
H    -1.4405473    5.2989099   -0.5733145
H    -1.5438118    4.1543093   -1.9435000
C     0.9122906    4.5484609    1.1240576
H     1.6060575    4.1369061    1.8680087
H     0.1115904    5.0862114    1.6692647
H     1.4545188    5.3002449    0.5208083
Zr    0.1744521    0.0177274    0.0468992
C    -1.0123197    1.6963440   -2.8636987
H    -0.7940525    2.5453520   -3.5365893
H    -1.3592339    0.8524505   -3.4815640
H    -1.8419289    1.9929523   -2.2073318
C     0.9488350    1.7642558    2.9022048
H     0.7014762    2.6713088    3.4815909
H     1.2268483    0.9733693    3.6187064
H     1.8386220    1.9947106    2.2936376
C     5.4862213   -1.6173054   -0.6659664
C     6.6941092   -0.7587692   -1.0522172
C     5.5923125   -1.8873080    0.8369253
H     5.4261457   -2.5427929   -1.2536291
C     6.7935502    0.4218697   -0.2897011
C     7.6417882   -1.0485882   -2.0383025
C     5.6867479   -0.7046953    1.5993920
C     5.5980380   -3.1375527    1.4647948
C     5.6681217    0.5620853    0.7391016
C     7.8424319    1.3207574   -0.5080332
C     8.6976688   -0.1455986   -2.2581339
H     7.5677624   -1.9678321   -2.6299941
C     5.7834966   -0.7663756    2.9938276
H     5.5350214   -4.0579014    0.8730860
C     5.6997098   -3.2004408    2.8670583
H     5.7588047    1.4737752    1.3435926
C     8.7973633    1.0294620   -1.4989516
H     7.9253589    2.2366259    0.0878406
H     9.4474512   -0.3644339   -3.0250729
H     5.8654283    0.1513949    3.5870672
C     5.7911639   -2.0236738    3.6258479
H     5.7165639   -4.1743912    3.3669226
H     9.6249717    1.7239318   -1.6751550
H     5.8787760   -2.0828023    4.7155750
C    -5.6696544    0.6031622   -0.7534515
C    -5.7862385   -0.6634526   -1.6060830
C    -6.7442938    0.5039983    0.3340319
H    -5.7596337    1.5166624   -1.3554468
C    -5.6941801   -1.8477589   -0.8469168
C    -5.9741837   -0.7216804   -2.9907748
C    -6.6486986   -0.6797632    1.0934315
C    -7.7484461    1.4390879    0.6036290
C    -5.4922591   -1.5804282    0.6468227
C    -5.7951473   -3.0969152   -1.4680781
C    -6.0769774   -1.9777525   -3.6160996
H    -6.0520179    0.1984159   -3.5809909
C    -7.5554917   -0.9348702    2.1264693
H    -7.8294384    2.3566875    0.0100259
C    -8.6617246    1.1831027    1.6428321
H    -5.4277092   -2.5057564    1.2347226
C    -5.9890562   -3.1563135   -2.8603190
H    -5.7317348   -4.0184312   -0.8785870
H    -6.2337401   -2.0341552   -4.6981893
H    -7.4862387   -1.8575526    2.7135681
C    -8.5659798    0.0055885    2.3982525
H    -9.4540618    1.9069121    1.8589801
H    -6.0769148   -4.1291203   -3.3548075
H    -9.2837740   -0.1865560    3.2021622
C    -4.2275904   -0.7149283    0.7460319
C     3.0701677   -2.0986702   -2.6471768
H     3.9051986   -2.8077341   -2.5502659
H     2.1287546   -2.6640949   -2.5126067
H     3.0678367   -1.7200978   -3.6867685
C    -3.1222952   -2.1403203    2.5376925
H    -3.1214525   -3.1126354    2.0107807
H    -2.2397037   -2.1168553    3.1959809
H    -4.0147512   -2.1240067    3.1884820
C     3.7007791    2.8681716    0.5077723
H     3.0600564    3.6363086    0.0532355
H     3.5733843    2.9209388    1.6054707
H     4.7476301    3.1425857    0.2942613
C    -3.6387201    2.8512746   -0.5734629
H    -2.9573087    3.5989120   -0.1454996
H    -3.5804984    2.9240080   -1.6756820
H    -4.6640489    3.1432120   -0.2886893
C    -0.4648518   -2.0292622   -0.6465973
H     0.3094376   -2.2014133   -1.4228977
C    -1.7539872   -2.7006189   -1.1093423
H    -1.6180161   -3.7932786   -1.2496178
C     0.1151411   -2.6272210    0.6735164
H     0.3360690   -3.7001035    0.4940658
H    -0.6334232   -2.5999642    1.4840816
H    -2.0829119   -2.2831821   -2.0769542
H    -2.5798462   -2.5537369   -0.3956445
C     1.4679346   -2.0416217    1.1783213
H     1.4914186   -0.9541887    1.5102548
H     1.7671493   -2.5271162    2.1223256
H     2.2823914   -2.1730841    0.4482830
