52
Structure A (dpp-mianH3)+ by PCM(H2O)-B3LYP/6-31G(d)
 O                  0.95236702   -2.68005618    1.36211316
 N                 -0.63949594   -0.41638786    0.83773756
 H                 -0.28271833    0.27106243    1.50937506
 H                 -0.81759020   -1.26563127    1.39647179
 C                  1.41359405   -1.78116169    0.67874336
 C                  0.48342627   -0.80053054   -0.11984092
 H                  0.00354322   -1.33608033   -0.94204359
 C                  1.41417733    0.28451993   -0.60103484
 C                  2.72656086   -0.10782414   -0.24411135
 C                  2.79000743   -1.32009495    0.48519163
 C                  4.01294626   -1.82132978    0.89702035
 H                  4.08342048   -2.74704569    1.45926518
 C                  5.17717695   -1.09273112    0.55926600
 H                  6.14388994   -1.47332045    0.87350490
 C                  5.11995685    0.09382607   -0.16299000
 H                  6.03940226    0.62126519   -0.40186100
 C                  3.87727102    0.62930659   -0.59739877
 C                  3.66451321    1.81918970   -1.34859638
 H                  4.51397964    2.42916424   -1.64219510
 C                  2.38353838    2.19112693   -1.71201474
 H                  2.23687975    3.09473953   -2.29538292
 C                  1.23858178    1.42128442   -1.35775498
 H                  0.25663804    1.74032266   -1.69224348
 C                 -1.90843963    0.08153595    0.23686114
 C                 -2.77180780   -0.86424088   -0.34301119
 C                 -3.94721891   -0.36612676   -0.92077458
 H                 -4.64553808   -1.05747737   -1.38093167
 C                 -4.24006692    0.99300818   -0.90534562
 H                 -5.15667012    1.35425738   -1.36186793
 C                 -3.37015710    1.89250887   -0.29413008
 H                 -3.62521695    2.94565033   -0.27341286
 C                 -2.17693053    1.46342375    0.29885787
 C                 -2.53091436   -2.37565105   -0.33848825
 H                 -1.56541727   -2.60486739    0.12613629
 C                 -2.47533669   -2.95221894   -1.76716623
 H                 -1.70389627   -2.46367059   -2.37269598
 H                 -3.43267567   -2.83178644   -2.28534278
 H                 -2.24910897   -4.02292014   -1.72611091
 C                 -3.59886918   -3.09551241    0.51104066
 H                 -3.61198408   -2.71690744    1.53863590
 H                 -3.38585142   -4.16946257    0.54398378
 H                 -4.60033266   -2.96290301    0.08774789
 C                 -1.28660102    2.46195634    1.04447947
 H                 -0.24598153    2.11525993    1.00887431
 C                 -1.26701571    3.86173197    0.40579064
 H                 -1.02554258    3.81826345   -0.66116746
 H                 -0.50850688    4.47503254    0.90256455
 H                 -2.22713121    4.37597893    0.51874965
 C                 -1.70876575    2.55326431    2.52832547
 H                 -1.66618081    1.58287366    3.03636694
 H                 -2.73678553    2.92309039    2.60953507
 H                 -1.05084989    3.24471162    3.06546430
52
Structure B (dpp-mianH3)+ by PCM(H2O)-B3LYP/6-31G(d)
 O                  1.33512213    0.68748436   -2.90428742
 N                 -0.69834952   -0.02266448   -1.17323514
 C                  0.54185694   -0.22070435   -0.82661617
 C                  1.61375745   -0.29418845   -1.92691803
 H                  1.55060366   -1.30296846   -2.36273001
 C                  2.90145447   -0.17424881   -1.12691094
 C                  2.56300116   -0.26375606    0.23552870
 C                  1.15761680   -0.32455378    0.47031991
 C                  0.68399636   -0.40958441    1.77857340
 H                 -0.37474301   -0.46044149    2.00251672
 C                  1.62785350   -0.43513632    2.82546249
 H                  1.26942238   -0.50590948    3.84709509
 C                  2.99940735   -0.36186606    2.59291481
 H                  3.68426829   -0.36976880    3.43645339
 C                  3.51665459   -0.27043566    1.27502488
 C                  4.88175728   -0.16431600    0.88421490
 H                  5.65970313   -0.15686300    1.64198273
 C                  5.21071247   -0.06449634   -0.45492382
 H                  6.25508247    0.01969133   -0.73964654
 C                  4.22498391   -0.07838105   -1.48480886
 H                  4.53162634   -0.01403788   -2.52464674
 C                 -1.84622357    0.09689650   -0.29277689
 C                 -2.20535158    1.38160905    0.16100464
 C                 -3.32199432    1.46715925    1.00214101
 H                 -3.62983304    2.43725088    1.38034433
 C                 -4.04663150    0.33217374    1.35680601
 H                 -4.90937029    0.42400244    2.01036498
 C                 -3.67728752   -0.91887829    0.86857661
 H                 -4.26231676   -1.79241449    1.13891144
 C                 -2.56886669   -1.07027296    0.02609775
 C                 -1.45305892    2.64716221   -0.24157598
 H                 -0.60620633    2.36191334   -0.87320151
 C                 -0.88030191    3.38794119    0.98238339
 H                 -0.30459560    4.26096952    0.65539950
 H                 -0.21661792    2.74151212    1.56640882
 H                 -1.67629602    3.74315519    1.64644131
 C                 -2.35058029    3.57631043   -1.08324760
 H                 -1.78136778    4.45433314   -1.40858237
 H                 -3.21238484    3.92981849   -0.50594312
 H                 -2.72786425    3.06419540   -1.97504697
 C                 -2.22109798   -2.44261711   -0.54437030
 H                 -1.26081626   -2.36821104   -1.06352242
 C                 -3.26936392   -2.87217270   -1.59160598
 H                 -3.34986958   -2.13667026   -2.39947544
 H                 -4.26041295   -2.98437072   -1.13687341
 H                 -2.98904399   -3.83523162   -2.03304054
 C                 -2.06157511   -3.51274176    0.55136096
 H                 -1.30199893   -3.22390272    1.28560663
 H                 -1.75384882   -4.46253018    0.10004740
 H                 -3.00094504   -3.69036619    1.08649935
 H                 -0.84410714    0.11740671   -2.17528167
 H                  1.59508802    0.34280056   -3.77306489
52
Structure A (dpp-mianH3)+ by PCM(H2O)-MP2/6-31++G(d,p)
 O                  1.42274301   -2.62384558    1.97878309
 N                 -0.72783216   -0.83518422    1.07396757
 H                 -0.34615308   -0.24247622    1.81915338
 H                 -1.11548445   -1.65508372    1.55805331
 C                  1.57201588   -1.75678542    1.12034282
 C                  0.41484941   -1.29573856    0.17881906
 H                  0.02959067   -2.12795132   -0.41137102
 C                  1.01127260   -0.18679149   -0.63656583
 C                  2.34192897   -0.00448275   -0.19707234
 C                  2.74142228   -0.91999662    0.80359015
 C                  4.02354154   -0.86853945    1.32658000
 H                  4.34987784   -1.55599938    2.09778727
 C                  4.91324921    0.09301926    0.78728642
 H                  5.92034648    0.15069296    1.18137310
 C                  4.53526098    0.98051986   -0.21966374
 H                  5.25783890    1.69100550   -0.60587115
 C                  3.22866261    0.93227565   -0.77656511
 C                  2.70000270    1.74371502   -1.81756496
 H                  3.32234179    2.49748706   -2.28665611
 C                  1.39776429    1.54320536   -2.26241695
 H                  1.02245214    2.15365320   -3.07517888
 C                  0.53130956    0.57075600   -1.69089697
 H                 -0.46858601    0.43673503   -2.08693384
 C                 -1.77424455   -0.08449058    0.35481822
 C                 -2.69961353   -0.80572160   -0.41350089
 C                 -3.62358542   -0.04233518   -1.14546162
 H                 -4.36345211   -0.54561245   -1.75565515
 C                 -3.60285106    1.35198704   -1.10776442
 H                 -4.32392852    1.91736625   -1.68513252
 C                 -2.66237280    2.02363828   -0.32231745
 H                 -2.66415015    3.10506678   -0.30488932
 C                 -1.70551090    1.32006373    0.42119160
 C                 -2.76261880   -2.31990793   -0.47637482
 H                 -1.98797182   -2.75437294    0.16176120
 C                 -2.50463077   -2.82217042   -1.90216399
 H                 -1.54555357   -2.46730488   -2.28313689
 H                 -3.28631700   -2.47579461   -2.57962417
 H                 -2.50026201   -3.91299445   -1.91733902
 C                 -4.10490135   -2.82971587    0.06046444
 H                 -4.27786504   -2.47357562    1.07657190
 H                 -4.10951380   -3.92054427    0.06850408
 H                 -4.92864729   -2.49125441   -0.56927613
 C                 -0.69065678    2.04050088    1.29077863
 H                  0.24516503    1.46950094    1.28466644
 C                 -0.31205210    3.42031363    0.75081083
 H                  0.00425781    3.36119106   -0.29128394
 H                  0.51461139    3.81946966    1.33978978
 H                 -1.14294939    4.12238549    0.82882407
 C                 -1.20008620    2.14538939    2.73609273
 H                 -1.43629286    1.17036538    3.16873994
 H                 -2.11122187    2.74590382    2.76086168
 H                 -0.44892835    2.62487942    3.36525491
52
Structure B (dpp-mianH3)+ by PCM(H2O)-MP2/6-31++G(d,p)
 O                  1.25499192    0.39805901   -3.03823563
 N                 -0.78308620   -0.24643002   -1.34955351
 C                  0.44168841   -0.40664443   -0.94766705
 C                  1.58595335   -0.45523571   -1.95351750
 H                  1.69803277   -1.49498249   -2.28841569
 C                  2.76568957   -0.07082118   -1.08307077
 C                  2.34523930   -0.14402693    0.25951825
 C                  0.95327332   -0.39494150    0.40233477
 C                  0.39113838   -0.51502445    1.67351558
 H                 -0.66052247   -0.72173584    1.82658222
 C                  1.25364557   -0.36050633    2.78113782
 H                  0.83842029   -0.46102734    3.77628812
 C                  2.61324520   -0.06827094    2.64614439
 H                  3.21987533    0.06806249    3.53486899
 C                  3.20436051    0.06265415    1.36286069
 C                  4.56125624    0.36044981    1.05710498
 H                  5.27079340    0.53727116    1.85702925
 C                  4.96745737    0.44930304   -0.26900395
 H                  6.00349568    0.68300550   -0.48221581
 C                  4.08740844    0.20909583   -1.36299194
 H                  4.45814699    0.26176567   -2.37974055
 C                 -1.87100638   -0.00432722   -0.43303562
 C                 -1.94784417    1.26701199    0.16687453
 C                 -2.96821226    1.44182888    1.11364886
 H                 -3.07998141    2.40073367    1.60544631
 C                 -3.84265795    0.40142382    1.43705901
 H                 -4.61520951    0.55983498    2.17980047
 C                 -3.73882992   -0.83792659    0.79814167
 H                 -4.43465429   -1.62642528    1.05428929
 C                 -2.74688744   -1.07026561   -0.16510982
 C                 -1.03249809    2.41678107   -0.20182030
 H                 -0.23426162    2.04058818   -0.84518748
 C                 -0.36654062    3.04022204    1.02873537
 H                  0.32999024    3.81931099    0.71374816
 H                  0.18820659    2.29245007    1.59724713
 H                 -1.10425548    3.49782725    1.68988158
 C                 -1.80730815    3.46829894   -1.00587215
 H                 -1.13564818    4.26960067   -1.31876001
 H                 -2.60327850    3.90574535   -0.39994967
 H                 -2.25662683    3.02463003   -1.89572274
 C                 -2.57595701   -2.41468919   -0.84272526
 H                 -2.10547322   -2.24331401   -1.81580583
 C                 -3.91066455   -3.11319220   -1.10682456
 H                 -4.59733112   -2.46048335   -1.64711078
 H                 -4.38811606   -3.42728737   -0.17775074
 H                 -3.73925508   -4.00688108   -1.70809607
 C                 -1.64395973   -3.31352274   -0.01869331
 H                 -0.65643495   -2.86628284    0.10804445
 H                 -1.51634634   -4.27806554   -0.51376270
 H                 -2.06843421   -3.48750218    0.97280351
 H                 -0.92468756   -0.16960840   -2.36033163
 H                  1.66430659    0.05255114   -3.84598591
53
Structure 3a (dpp-mianH3)Cl by PCM(H2O)-MP2/6-31++G(d,p)
 O                  1.83746500    2.18583700   -2.11880600
 N                  1.17092200    0.34993700    0.03256700
 H                  0.99760900    1.13997300    0.71679300
 H                  2.13148500    0.52475800   -0.29334300
 C                  0.67354900    1.94176700   -1.80408000
 C                  0.25658400    0.59997800   -1.13513600
 H                  0.40602800   -0.21620200   -1.84483600
 C                 -1.19043600    0.78912200   -0.78296200
 C                 -1.58720300    2.04430700   -1.29634600
 C                 -0.54923500    2.74698900   -1.94853100
 C                 -0.79505200    3.98262200   -2.52398000
 H                 -0.01385300    4.53937500   -3.02805700
 C                 -2.11683200    4.48808000   -2.45546400
 H                 -2.33093700    5.45327400   -2.89806500
 C                 -3.14938900    3.79567400   -1.82365800
 H                 -4.14616000    4.22278700   -1.80208100
 C                 -2.91769600    2.51972000   -1.24237500
 C                 -3.86717800    1.67745100   -0.60069100
 H                 -4.90033100    1.99434400   -0.51122400
 C                 -3.47669500    0.43391500   -0.11674400
 H                 -4.21956300   -0.20588900    0.34517100
 C                 -2.14009500   -0.04303800   -0.21869600
 H                 -1.89137500   -1.03732900    0.13294300
 C                  1.05147200   -1.01472600    0.57224200
 C                  1.63328200   -2.05355200   -0.17927600
 C                  1.45338500   -3.35968600    0.30096900
 H                  1.88530000   -4.19076900   -0.24302300
 C                  0.72498600   -3.60832900    1.46411800
 H                  0.59329800   -4.62515400    1.81357600
 C                  0.18268000   -2.54611500    2.18967400
 H                 -0.36292000   -2.75357300    3.10088900
 C                  0.32320100   -1.21752300    1.76032300
 C                  2.46895000   -1.83765000   -1.42913400
 H                  2.48308400   -0.77814900   -1.69689400
 C                  1.88425800   -2.58786100   -2.63164500
 H                  0.84849100   -2.29791400   -2.81777500
 H                  1.90886600   -3.66587900   -2.46799900
 H                  2.46916200   -2.36741200   -3.52589300
 C                  3.92561100   -2.24482400   -1.17571000
 H                  4.34224300   -1.69326800   -0.33181000
 H                  4.52957400   -2.03505800   -2.05989400
 H                  3.99731000   -3.31168600   -0.95884400
 C                 -0.19553600   -0.07800400    2.61343100
 H                 -0.38297300    0.78964600    1.97980000
 C                 -1.51943700   -0.39956800    3.30977200
 H                 -2.26982900   -0.75152800    2.60115800
 H                 -1.89997600    0.50397900    3.78911000
 H                 -1.39557100   -1.15543400    4.08667400
 C                  0.87270200    0.31331200    3.64382400
 H                  1.81369100    0.58094500    3.16095700
 H                  1.05916700   -0.52131200    4.32388800
 H                  0.53456100    1.17061200    4.22822500
 Cl                 0.80079000    3.06835900    1.26096100
53
Structure 3b (dpp-mianH3)Cl by PCM(H2O)-MP2/6-31++G(d,p)
 O                  0.70365000    3.28706000   -0.62608800
 N                  1.14342800    0.50563000    0.25612800
 C                 -0.00669800    1.10637200    0.25654100
 C                 -0.08843500    2.64110900    0.35933600
 H                  0.21735500    2.94026400    1.37044700
 C                 -1.55777400    2.88802100    0.13020000
 C                 -2.21414600    1.64630400    0.03194000
 C                 -1.32975500    0.53628800    0.09376400
 C                 -1.84142100   -0.76040300    0.03319100
 H                 -1.20996300   -1.63724000    0.09291100
 C                 -3.23726100   -0.90528700   -0.13566400
 H                 -3.64959900   -1.90577900   -0.18280900
 C                 -4.10473300    0.18425000   -0.23069300
 H                 -5.16621200    0.01210100   -0.37255100
 C                 -3.60741600    1.51210000   -0.17107200
 C                 -4.35417000    2.72028000   -0.24093900
 H                 -5.42707700    2.68564500   -0.39138400
 C                 -3.70037600    3.94392700   -0.15440100
 H                 -4.28521300    4.85361900   -0.21870200
 C                 -2.29629100    4.05150800    0.05360300
 H                 -1.83009900    5.02656400    0.12978300
 C                  1.30009500   -0.90710200    0.04516200
 C                  1.14041300   -1.40506500   -1.26262300
 C                  1.28842600   -2.79014000   -1.41914300
 H                  1.18125000   -3.23426900   -2.40017400
 C                  1.56601900   -3.61639300   -0.32446700
 H                  1.66458800   -4.68529100   -0.47161600
 C                  1.73249700   -3.07406300    0.95244500
 H                  1.95811000   -3.73061600    1.78326500
 C                  1.61298400   -1.69285600    1.16621900
 C                  0.89015600   -0.47546200   -2.43346300
 H                  0.24063500    0.33556500   -2.09386600
 C                  0.16554600   -1.15320200   -3.59528100
 H                 -0.08696900   -0.40478500   -4.34760700
 H                 -0.75804100   -1.62909000   -3.26110300
 H                  0.79158700   -1.90621500   -4.07647200
 C                  2.21347200    0.14966300   -2.89468400
 H                  2.03636500    0.84027600   -3.72149200
 H                  2.89779300   -0.63088000   -3.23477400
 H                  2.69738800    0.70162500   -2.08685000
 C                  1.74081200   -1.06559800    2.53875600
 H                  2.05757300   -0.02733900    2.40285200
 C                  2.80028300   -1.74992400    3.40291000
 H                  3.75836700   -1.80180600    2.88406900
 H                  2.49958200   -2.76180100    3.67854400
 H                  2.93821700   -1.18400800    4.32528200
 C                  0.37878700   -1.05417100    3.24610300
 H                 -0.37041000   -0.51003200    2.66782400
 H                  0.46558900   -0.57777200    4.22470800
 H                  0.02052400   -2.07636000    3.39004600
 H                  2.00000700    1.10429900    0.40394500
 H                  1.63597300    3.22797600   -0.31990900
 Cl                 3.38498300    2.45259900    0.74805200
57
Structure 4a (dpp-mianH3)BF4 by PCM(H2O)-MP2/6-31++G(d,p)
 O                  1.39007555    2.08787141   -2.58288740
 N                  1.04002746    0.12137177   -0.31507741
 H                  0.93491153    0.94234977    0.30329084
 H                  2.01343215    0.20399875   -0.63968259
 C                  0.33820614    1.74187382   -2.05174504
 C                  0.10147879    0.30168261   -1.49437597
 H                  0.36105354   -0.45740662   -2.23221910
 C                 -1.33705026    0.30100492   -1.07121553
 C                 -1.82935394    1.61717677   -1.22198377
 C                 -0.89221141    2.51038861   -1.78898075
 C                 -1.24116233    3.82992971   -2.02601284
 H                 -0.54124179    4.53221411   -2.46330806
 C                 -2.55554267    4.23313903   -1.68157830
 H                 -2.84566542    5.26335620   -1.84831448
 C                 -3.49469211    3.35006390   -1.14898728
 H                 -4.49467250    3.70402982   -0.92312044
 C                 -3.16201271    1.98641084   -0.92497785
 C                 -4.01032998    0.95310272   -0.43985356
 H                 -5.04046215    1.17344190   -0.18257664
 C                 -3.52912643   -0.34696586   -0.32400953
 H                 -4.19996174   -1.12381095    0.02381008
 C                 -2.18850392   -0.70154917   -0.64185782
 H                 -1.85997223   -1.73048070   -0.54875745
 C                  0.81241010   -1.13383076    0.41671568
 C                  1.29835046   -2.32240902   -0.15186446
 C                  0.98810868   -3.51230643    0.52524222
 H                  1.34099721   -4.45714919    0.13008051
 C                  0.23130487   -3.50115486    1.69734733
 H                  0.00009316   -4.43262736    2.19950308
 C                 -0.21614312   -2.29169302    2.23450069
 H                 -0.78923810   -2.30145168    3.15217162
 C                  0.05287677   -1.07012515    1.60103640
 C                  2.15319339   -2.37533010   -1.40405527
 H                  2.28379736   -1.36901052   -1.80993979
 C                  1.48532487   -3.21563670   -2.49868427
 H                  0.48860543   -2.83917567   -2.73552123
 H                  1.38821533   -4.25566821   -2.18433571
 H                  2.08901380   -3.19090176   -3.40713945
 C                  3.55582459   -2.89889214   -1.07339622
 H                  4.02942804   -2.28258141   -0.30803395
 H                  4.17928645   -2.88169444   -1.96862207
 H                  3.51021044   -3.92647180   -0.70982317
 C                 -0.38052399    0.24271142    2.22679471
 H                 -0.54054283    0.98299699    1.43663795
 C                 -1.71522826    0.14332363    2.96838718
 H                 -2.48916626   -0.28753346    2.33269159
 H                 -2.03308727    1.14313286    3.26823744
 H                 -1.62750620   -0.45958006    3.87321340
 C                  0.72206048    0.75539692    3.16443072
 H                  1.67892574    0.85715038    2.65129592
 H                  0.85266332    0.05491976    3.99229518
 H                  0.44895889    1.73016073    3.57208827
 B                  2.66724527    2.93843556    0.60938094
 F                  3.28046558    1.72860326    0.16264654
 F                  2.94550333    3.98555334   -0.28209159
 F                  1.24274818    2.70066930    0.63704064
 F                  3.10830072    3.24917616    1.90649010
57
Structure 4b (dpp-mianH3)BF4 by PCM(H2O)-MP2/6-31++G(d,p)
 O                  0.63706908    3.08427785   -0.72602232
 N                  0.93923925    0.36706123    0.14357999
 C                 -0.20789202    0.97247451    0.16960619
 C                 -0.30383260    2.50482225    0.15861191
 H                 -0.15080212    2.85543076    1.18644667
 C                 -1.74407488    2.71073400   -0.25259196
 C                 -2.39959401    1.46575142   -0.20727671
 C                 -1.52783248    0.38301748    0.08602208
 C                 -2.04059407   -0.90927384    0.20224493
 H                 -1.41710016   -1.76212772    0.43797325
 C                 -3.42860908   -1.08090207   -0.00113708
 H                 -3.84441886   -2.07665160    0.09253938
 C                 -4.28045328   -0.02534648   -0.33319227
 H                 -5.33365586   -0.22193355   -0.50257545
 C                 -3.78223412    1.29822483   -0.45134805
 C                 -4.51094644    2.47487761   -0.77885766
 H                 -5.57327097    2.41444846   -0.98565565
 C                 -3.85457407    3.69849847   -0.84710787
 H                 -4.42572079    4.58282987   -1.10301687
 C                 -2.46582398    3.84383150   -0.56773941
 H                 -2.00058047    4.82153430   -0.60807985
 C                  1.06375451   -1.05922151   -0.02150249
 C                  0.84676152   -1.58978767   -1.30842970
 C                  0.93883829   -2.98394400   -1.42932408
 H                  0.78287755   -3.44699783   -2.39653426
 C                  1.23201635   -3.78966270   -0.32508932
 H                  1.29074568   -4.86492312   -0.44417469
 C                  1.45818335   -3.21545959    0.92850333
 H                  1.69198013   -3.85406807    1.77231010
 C                  1.38541918   -1.82613418    1.11048022
 C                  0.56997711   -0.72569914   -2.52197645
 H                  0.41442880    0.30375623   -2.19323099
 C                 -0.69976974   -1.16334331   -3.25869953
 H                 -0.89903251   -0.48068964   -4.08685503
 H                 -1.56238729   -1.15509014   -2.59052025
 H                 -0.59258689   -2.16802287   -3.67115151
 C                  1.78504232   -0.72542201   -3.45774151
 H                  1.60428809   -0.06331601   -4.30653271
 H                  1.97620065   -1.72958717   -3.84166085
 H                  2.67840545   -0.38159503   -2.93365361
 C                  1.60635802   -1.20027219    2.47088894
 H                  1.57192076   -0.11492702    2.36213060
 C                  2.98851347   -1.55943590    3.02466822
 H                  3.77405248   -1.26355418    2.32764734
 H                  3.07529514   -2.63222691    3.20615584
 H                  3.15479767   -1.04345929    3.97197003
 C                  0.49280394   -1.60467848    3.44439300
 H                 -0.48720568   -1.30901639    3.06505450
 H                  0.64684213   -1.12061546    4.41072346
 H                  0.48765850   -2.68534032    3.60184688
 H                  1.79982093    0.93309127    0.19076197
 H                  1.33820146    3.51251334   -0.20012718
 B                  3.07420145    2.72687825    1.62010062
 F                  4.21318715    2.92932711    2.40265706
 F                  1.97698724    2.29143545    2.39880410
 F                  2.70638485    3.93183652    0.94512117
 F                  3.33083993    1.72627265    0.62046347
