17
8 steps in "reverse" from TS for BE
 O            -0.460153    1.937368   -0.111796
 C             0.716509    1.375767   -0.019025
 C             1.026943    0.047871    0.176804
 H             1.532113    2.089967   -0.079264
 C            -0.013572   -1.048748    0.294471
 C             2.459204   -0.389451    0.127696
 H             2.602913   -1.124847   -0.665147
 H             2.755581   -0.865237    1.066542
 H             3.132200    0.445279   -0.062657
 O            -0.172685   -1.263885   -1.067708
 C            -1.385120   -0.634014    0.855465
 H             0.397573   -1.913074    0.826289
 H            -1.327963    0.025764    1.719066
 H            -1.978824   -1.512662    1.107878
 O            -2.011111    0.063797   -0.235589
 H            -1.571487   -0.395711   -1.004979
 H            -1.214314    1.243733   -0.199450
17
7 steps in "reverse" from TS for BE
 O            -0.460870    1.932959   -0.110902
 C             0.715809    1.377106   -0.018779
 C             1.027098    0.047274    0.177815
 H             1.531885    2.091057   -0.080686
 C            -0.013305   -1.048728    0.294964
 C             2.458697   -0.390426    0.126267
 H             2.600458   -1.125911   -0.666934
 H             2.755806   -0.867299    1.064385
 H             3.132305    0.443678   -0.064638
 O            -0.179962   -1.260853   -1.068140
 C            -1.384490   -0.632712    0.857947
 H             0.396636   -1.915441    0.823342
 H            -1.328177    0.025887    1.722422
 H            -1.981281   -1.510343    1.105813
 O            -2.004433    0.066435   -0.237572
 H            -1.551831   -0.398123   -1.000899
 H            -1.216538    1.233078   -0.199188
17
6 steps in "reverse" from TS for BE
 O            -0.461176    1.928676   -0.110030
 C             0.715151    1.378816   -0.018591
 C             1.027212    0.046481    0.178859
 H             1.532341    2.091851   -0.082197
 C            -0.013039   -1.048635    0.295380
 C             2.458132   -0.391633    0.124938
 H             2.597937   -1.127296   -0.668540
 H             2.755803   -0.869643    1.062363
 H             3.132435    0.441792   -0.066443
 O            -0.187197   -1.257902   -1.068674
 C            -1.383976   -0.631367    0.860457
 H             0.395135   -1.917737    0.820735
 H            -1.328443    0.025874    1.725921
 H            -1.983998   -1.507960    1.103320
 O            -1.998118    0.069354   -0.239587
 H            -1.530916   -0.401401   -0.995923
 H            -1.219242    1.221513   -0.199161
17
5 steps in "reverse" from TS for BE
 O            -0.460557    1.925067   -0.109305
 C             0.714439    1.381121   -0.018588
 C             1.027337    0.045282    0.179936
 H             1.534307    2.091751   -0.083802
 C            -0.012805   -1.048362    0.295736
 C             2.457520   -0.393137    0.123830
 H             2.595392   -1.129174   -0.669764
 H             2.755477   -0.872267    1.060678
 H             3.132616    0.439541   -0.067950
 O            -0.194102   -1.255210   -1.069188
 C            -1.383613   -0.629903    0.862846
 H             0.392770   -1.919686    0.818955
 H            -1.328761    0.026206    1.729072
 H            -1.987044   -1.505247    1.100487
 O            -1.992767    0.072742   -0.241384
 H            -1.507003   -0.407819   -0.991377
 H            -1.225610    1.205894   -0.199844
17
4 steps in "reverse" from TS for BE
 O            -0.458329    1.923075   -0.108763
 C             0.713926    1.383689   -0.018796
 C             1.027550    0.043715    0.180911
 H             1.538187    2.090443   -0.085330
 C            -0.012735   -1.047865    0.295953
 C             2.456944   -0.395020    0.123013
 H             2.593013   -1.131590   -0.670552
 H             2.754886   -0.875139    1.059481
 H             3.132924    0.436850   -0.069074
 O            -0.200021   -1.253032   -1.069580
 C            -1.383395   -0.628286    0.864916
 H             0.389639   -1.921049    0.818225
 H            -1.329075    0.027327    1.731253
 H            -1.990208   -1.502048    1.097692
 O            -1.988932    0.076327   -0.242806
 H            -1.483461   -0.415676   -0.986641
 H            -1.241398    1.182528   -0.201853
17
3 steps in "reverse" from TS for BE
 O            -0.455251    1.922282   -0.108460
 C             0.713744    1.385974   -0.019147
 C             1.027823    0.042169    0.181769
 H             1.542562    2.088766   -0.086854
 C            -0.012855   -1.047261    0.296259
 C             2.456415   -0.397037    0.122435
 H             2.590797   -1.134238   -0.671003
 H             2.754176   -0.877944    1.058670
 H             3.133322    0.433985   -0.069976
 O            -0.205122   -1.251285   -1.069752
 C            -1.383346   -0.626458    0.866585
 H             0.386532   -1.921974    0.817977
 H            -1.329231    0.028910    1.732817
 H            -1.993058   -1.498651    1.095540
 O            -1.986199    0.079885   -0.243647
 H            -1.460038   -0.425742   -0.985048
 H            -1.263166    1.155504   -0.204659
17
2 steps in "reverse" from TS for BE
 O            -0.451498    1.922485   -0.108347
 C             0.713959    1.387856   -0.019589
 C             1.028130    0.040686    0.182512
 H             1.547196    2.086829   -0.088350
 C            -0.013190   -1.046593    0.296643
 C             2.455912   -0.399234    0.122042
 H             2.588695   -1.137122   -0.671203
 H             2.753360   -0.880772    1.058154
 H             3.133803    0.430887   -0.070707
 O            -0.209594   -1.249888   -1.069763
 C            -1.383470   -0.624416    0.867909
 H             0.383487   -1.922599    0.817996
 H            -1.329215    0.030840    1.733926
 H            -1.995627   -1.495120    1.094028
 O            -1.984363    0.083283   -0.244068
 H            -1.437318   -0.436855   -0.985527
 H            -1.288787    1.127082   -0.207991
17
1 step in "reverse" from TS for BE
 O            -0.447674    1.923130   -0.108391
 C             0.714411    1.389369   -0.020071
 C             1.028420    0.039349    0.183173
 H             1.551623    2.084879   -0.089820
 C            -0.013648   -1.045924    0.297116
 C             2.455424   -0.401428    0.121787
 H             2.586712   -1.140038   -0.671219
 H             2.752500   -0.883483    1.057840
 H             3.134301    0.427771   -0.071325
 O            -0.213594   -1.248748   -1.069656
 C            -1.383715   -0.622304    0.868971
 H             0.380651   -1.923047    0.818119
 H            -1.329083    0.032874    1.734807
 H            -1.997922   -1.491666    1.093042
 O            -1.983132    0.086427   -0.244183
 H            -1.415044   -0.448887   -0.988164
 H            -1.313893    1.100761   -0.211303
17
TS for BE
 O            -0.442991    1.924241   -0.108573
 C             0.715259    1.390787   -0.020675
 C             1.028740    0.037814    0.183913
 H             1.556766    2.082461   -0.091577
 C            -0.014369   -1.045144    0.297784
 C             2.454808   -0.404214    0.121579
 H             2.584365   -1.143688   -0.671131
 H             2.751389   -0.886796    1.057604
 H             3.134886    0.423852   -0.071976
 O            -0.218211   -1.247564   -1.069454
 C            -1.384177   -0.619632    0.870009
 H             0.377367   -1.923520    0.818214
 H            -1.328788    0.035365    1.735761
 H            -2.000468   -1.487578    1.092336
 O            -1.982218    0.089839   -0.244125
 H            -1.388436   -0.464024   -0.992611
 H            -1.341290    1.074129   -0.215065
17
1 step from TS in "forward" direction
     O      -0.438140    1.925540   -0.108947
     C       0.716337    1.391980   -0.021366
     C       1.029031    0.036275    0.184681
     H       1.561882    2.079942   -0.093458
     C      -0.015273   -1.044320    0.298655
     C       2.454109   -0.407221    0.121484
     H       2.581937   -1.147578   -0.670890
     H       2.750144   -0.890206    1.057534
     H       3.135432    0.419689   -0.072551
     O      -0.223006   -1.246465   -1.069156
     C      -1.384843   -0.616663    0.870877
     H       0.374070   -1.923960    0.818233
     H      -1.328353    0.037935    1.736775
     H      -2.002935   -1.483379    1.092003
     O      -1.981746    0.093200   -0.243829
     H      -1.358655   -0.482120   -0.999456
     H      -1.366545    1.051177   -0.218720
17
2 steps from TS in "forward" direction
     O      -0.433987    1.926725   -0.109508
     C       0.717351    1.392884   -0.022069
     C       1.029243    0.035010    0.185395
     H       1.566171    2.077758   -0.095249
     C      -0.016169   -1.043536    0.299649
     C       2.453439   -0.409852    0.121557
     H       2.579796   -1.151070   -0.670450
     H       2.748946   -0.893083    1.057690
     H       3.135865    0.416010   -0.072956
     O      -0.227251   -1.245623   -1.068790
     C      -1.385594   -0.613859    0.871451
     H       0.371275   -1.924262    0.818220
     H      -1.327846    0.040194    1.737730
     H      -2.004973   -1.479673    1.092075
     O      -1.981737    0.096108   -0.243299
     H      -1.328780   -0.501606   -1.008399
     H      -1.386281    1.034182   -0.221778
17
3 steps from TS in "forward" direction
     O      -0.429768    1.927971   -0.110251
     C       0.718440    1.393727   -0.022868
     C       1.029434    0.033768    0.186175
     H       1.570490    2.075481   -0.097232
     C      -0.017155   -1.042682    0.300848
     C       2.452704   -0.412567    0.121741
     H       2.577553   -1.154759   -0.669821
     H       2.747633   -0.896004    1.057991
     H       3.136297    0.412160   -0.073325
     O      -0.231685   -1.244849   -1.068348
     C      -1.386477   -0.610830    0.871921
     H       0.368439   -1.924539    0.818164
     H      -1.327221    0.042542    1.738768
     H      -2.007016   -1.475813    1.092401
     O      -1.982032    0.098972   -0.242607
     H      -1.295459   -0.524158   -1.019355
     H      -1.404511    1.019845   -0.224839
17
4 steps from TS in "forward" direction
     O      -0.425832    1.929173   -0.111167
     C       0.719494    1.394472   -0.023726
     C       1.029588    0.032669    0.186978
     H       1.574470    2.073326   -0.099295
     C      -0.018148   -1.041796    0.302202
     C       2.451962   -0.415110    0.122048
     H       2.575403   -1.158319   -0.669009
     H       2.746320   -0.898659    1.058454
     H       3.136681    0.408502   -0.073613
     O      -0.235946   -1.244243   -1.067847
     C      -1.387426   -0.607786    0.872246
     H       0.365822   -1.924755    0.818073
     H      -1.326514    0.044782    1.739838
     H      -2.008869   -1.472107    1.092980
     O      -1.982627    0.101612   -0.241764
     H      -1.260793   -0.548539   -1.032023
     H      -1.420100    1.008739   -0.227666
17
5 steps from TS in "forward" direction
     O      -0.422145    1.930327   -0.112243
     C       0.720489    1.395170   -0.024650
     C       1.029721    0.031714    0.187814
     H       1.578163    2.071297   -0.101462
     C      -0.019114   -1.040871    0.303707
     C       2.451228   -0.417460    0.122460
     H       2.573360   -1.161725   -0.668036
     H       2.745042   -0.901025    1.059058
     H       3.137019    0.405070   -0.073839
     O      -0.239990   -1.243844   -1.067293
     C      -1.388404   -0.604744    0.872447
     H       0.363439   -1.924918    0.817945
     H      -1.325721    0.046905    1.740943
     H      -2.010525   -1.468548    1.093761
     O      -1.983482    0.104043   -0.240780
     H      -1.225589   -0.574180   -1.046183
     H      -1.433768    1.000067   -0.230326
17
6 steps from TS in "forward" direction
     O      -0.418595    1.931456   -0.113487
     C       0.721438    1.395872   -0.025664
     C       1.029858    0.030881    0.188705
     H       1.581688    2.069348   -0.103803
     C      -0.020044   -1.039882    0.305384
     C       2.450508   -0.419647    0.122964
     H       2.571392   -1.165027   -0.666906
     H       2.743815   -0.903141    1.059786
     H       3.137326    0.401817   -0.074036
     O      -0.243816   -1.243718   -1.066691
     C      -1.389393   -0.601661    0.872545
     H       0.361261   -1.925055    0.817756
     H      -1.324803    0.048931    1.742116
     H      -2.011992   -1.465068    1.094731
     O      -1.984596    0.106298   -0.239630
     H      -1.190562   -0.600586   -1.061869
     H      -1.446266    0.993103   -0.232919
17
7 steps from TS in "forward" direction
     O      -0.414996    1.932611   -0.114944
     C       0.722385    1.396638   -0.026818
     C       1.030035    0.030143    0.189704
     H       1.585235    2.067395   -0.106464
     C      -0.020945   -1.038773    0.307298
     C       2.449798   -0.421739    0.123550
     H       2.569433   -1.168335   -0.665600
     H       2.742647   -0.905073    1.060630
     H       3.137632    0.398640   -0.074250
     O      -0.247414   -1.244015   -1.066028
     C      -1.390386   -0.598431    0.872548
     H       0.359242   -1.925201    0.817462
     H      -1.323678    0.050892    1.743414
     H      -2.013269   -1.461541    1.095915
     O      -1.986034    0.108413   -0.238228
     H      -1.156639   -0.627283   -1.079605
     H      -1.458366    0.987413   -0.235584
17
8 steps from TS in "forward" direction
     O      -0.411057    1.933876   -0.116723
     C       0.723425    1.397546   -0.028219
     C       1.030313    0.029471    0.190904
     H       1.589082    2.065305   -0.109726
     C      -0.021847   -1.037434    0.309567
     C       2.449094   -0.423840    0.124225
     H       2.567373   -1.171830   -0.664056
     H       2.741563   -0.906907    1.061601
     H       3.137984    0.395376   -0.074558
     O      -0.250692   -1.245078   -1.065275
     C      -1.391379   -0.594862    0.872449
     H       0.357321   -1.925398    0.816981
     H      -1.322182    0.052837    1.744932
     H      -2.014308   -1.457770    1.097405
     O      -1.987991    0.110399   -0.236387
     H      -1.125628   -0.653433   -1.100556
     H      -1.470921    0.982958   -0.238497
17
9 steps from TS in "forward" direction
     O      -0.406417    1.935376   -0.119005
     C       0.724752    1.398668   -0.030015
     C       1.030776    0.028862    0.192449
     H       1.593582    2.062922   -0.114007
     C      -0.022830   -1.035689    0.312286
     C       2.448410   -0.426072    0.125014
     H       2.565072   -1.175728   -0.662166
     H       2.740636   -0.908729    1.062731
     H       3.138455    0.391822   -0.075056
     O      -0.253336   -1.247550   -1.064393
     C      -1.392348   -0.590704    0.872214
     H       0.355397   -1.925643    0.816243
     H      -1.320123    0.054833    1.746721
     H      -2.014975   -1.453525    1.099311
     O      -1.990825    0.112203   -0.233825
     H      -1.101412   -0.676939   -1.125894
     H      -1.484558    0.980363   -0.241788
17
10 steps from TS in "forward" direction
     O      -0.401393    1.936990   -0.121565
     C       0.726229    1.399911   -0.032034
     C       1.031340    0.028293    0.194182
     H       1.598444    2.060364   -0.118845
     C      -0.023841   -1.033725    0.315241
     C       2.447738   -0.428368    0.125871
     H       2.562649   -1.179834   -0.660081
     H       2.739803   -0.910529    1.063955
     H       3.138983    0.388122   -0.075649
     O      -0.255635   -1.250779   -1.063416
     C      -1.393283   -0.586247    0.871923
     H       0.353463   -1.925904    0.815412
     H      -1.317797    0.056899    1.748634
     H      -2.015466   -1.449013    1.101414
     O      -1.994114    0.113928   -0.230900
     H      -1.081035   -0.699022   -1.153581
     H      -1.499010    0.978614   -0.245310
17
11 steps from TS in "forward" direction
     O      -0.401028    1.937167   -0.121834
     C       0.726553    1.399941   -0.032220
     C       1.031428    0.028351    0.194369
     H       1.598815    2.060232   -0.119379
     C      -0.024000   -1.033485    0.315242
     C       2.447764   -0.428492    0.125948
     H       2.562498   -1.180038   -0.659918
     H       2.739942   -0.910581    1.064037
     H       3.139069    0.387915   -0.075730
     O      -0.255077   -1.251729   -1.063410
     C      -1.393245   -0.585980    0.871843
     H       0.353277   -1.925751    0.815453
     H      -1.317643    0.057038    1.748555
     H      -2.015243   -1.448794    1.101517
     O      -1.994698    0.113791   -0.230566
     H      -1.086330   -0.695995   -1.153846
     H      -1.498964    0.980136   -0.245310
17
12 steps from TS in "forward" direction
     O      -0.395044    1.939325   -0.125264
     C       0.729128    1.401163   -0.034769
     C       1.032187    0.028006    0.196637
     H       1.604698    2.057365   -0.125668
     C      -0.025602   -1.030805    0.317952
     C       2.447149   -0.431168    0.127164
     H       2.559616   -1.184706   -0.657248
     H       2.739460   -0.912531    1.065649
     H       3.139844    0.383580   -0.076403
     O      -0.255791   -1.257669   -1.062457
     C      -1.394127   -0.580767    0.871275
     H       0.350540   -1.925237    0.815130
     H      -1.315110    0.059747    1.749988
     H      -2.015121   -1.443688    1.103820
     O      -1.999675    0.115261   -0.226886
     H      -1.079288   -0.710253   -1.179391
     H      -1.512958    0.981815   -0.248584
17
13 steps from TS in "forward" direction
     O      -0.388833    1.941698   -0.128970
     C       0.732272    1.402235   -0.037419
     C       1.032926    0.027800    0.199031
     H       1.610891    2.054424   -0.132287
     C      -0.027485   -1.027946    0.320225
     C       2.446532   -0.434034    0.128587
     H       2.556560   -1.189518   -0.654388
     H       2.739082   -0.914601    1.067456
     H       3.140672    0.378977   -0.076973
     O      -0.256054   -1.264386   -1.061549
     C      -1.395006   -0.575446    0.870640
     H       0.347254   -1.924028    0.815566
     H      -1.312849    0.063005    1.750949
     H      -2.014918   -1.438493    1.106045
     O      -2.005277    0.116734   -0.223217
     H      -1.074714   -0.722715   -1.201317
     H      -1.526091    0.984922   -0.251537
17
14 steps from TS in "forward" direction
     O      -0.382419    1.944320   -0.133005
     C       0.736144    1.403119   -0.040153
     C       1.033614    0.027754    0.201498
     H       1.617497    2.051526   -0.139040
     C      -0.029766   -1.024902    0.321776
     C       2.445883   -0.437175    0.130335
     H       2.553216   -1.194521   -0.651278
     H       2.738687   -0.916929    1.069579
     H       3.141604    0.373952   -0.077307
     O      -0.256017   -1.271811   -1.060760
     C      -1.396020   -0.569999    0.869947
     H       0.343149   -1.921688    0.817274
     H      -1.310909    0.066994    1.751322
     H      -2.014620   -1.433265    1.108285
     O      -2.011463    0.118557   -0.219718
     H      -1.070303   -0.734421   -1.217438
     H      -1.538264    0.987046   -0.253955
17
15 steps from TS in "forward" direction
     O      -0.375869    1.947032   -0.137086
     C       0.740455    1.403904   -0.042856
     C       1.034266    0.027808    0.203898
     H       1.624380    2.048620   -0.145694
     C      -0.032164   -1.021869    0.322761
     C       2.445216   -0.440514    0.132211
     H       2.549688   -1.199597   -0.648164
     H       2.738280   -0.919519    1.071779
     H       3.142597    0.368645   -0.077522
     O      -0.255880   -1.279541   -1.059987
     C      -1.397087   -0.564665    0.869323
     H       0.338657   -1.918583    0.820027
     H      -1.309154    0.071427    1.751331
     H      -2.014339   -1.428143    1.110593
     O      -2.018008    0.120605   -0.216377
     H      -1.066865   -0.745238   -1.230615
     H      -1.549307    0.989636   -0.256161
17
16 steps from TS in "forward" direction
     O      -0.369254    1.949825   -0.141175
     C       0.745118    1.404579   -0.045501
     C       1.034881    0.027949    0.206203
     H       1.631390    2.045737   -0.152202
     C      -0.034658   -1.018858    0.323309
     C       2.444534   -0.443980    0.134179
     H       2.546057   -1.204678   -0.645045
     H       2.737835   -0.922291    1.074041
     H       3.143639    0.363154   -0.077616
     O      -0.255663   -1.287429   -1.059201
     C      -1.398188   -0.559438    0.868733
     H       0.333960   -1.914948    0.823434
     H      -1.307570    0.076140    1.751009
     H      -2.014069   -1.423118    1.112935
     O      -2.024777    0.122840   -0.213206
     H      -1.063986   -0.755325   -1.241368
     H      -1.559829    0.991939   -0.258069
17
17 steps from TS in "forward" direction
     O      -0.362519    1.952646   -0.145234
     C       0.750069    1.405207   -0.048085
     C       1.035479    0.028130    0.208354
     H       1.638607    2.042876   -0.158446
     C      -0.037195   -1.015908    0.323480
     C       2.443814   -0.447618    0.136223
     H       2.542291   -1.209837   -0.641946
     H       2.737247   -0.925338    1.076351
     H       3.144756    0.357393   -0.077581
     O      -0.255551   -1.295368   -1.058391
     C      -1.399383   -0.554309    0.868195
     H       0.329140   -1.910821    0.827453
     H      -1.306014    0.081062    1.750507
     H      -2.013851   -1.418179    1.115431
     O      -2.031720    0.125318   -0.210177
     H      -1.061057   -0.765283   -1.250488
     H      -1.569503    0.994343   -0.259863
17
18 steps from TS in "forward" direction
     O      -0.355710    1.955461   -0.149283
     C       0.755133    1.405817   -0.050642
     C       1.036079    0.028322    0.210416
     H       1.645914    2.040020   -0.164531
     C      -0.039750   -1.012974    0.323522
     C       2.443071   -0.451333    0.138306
     H       2.538457   -1.215039   -0.638836
     H       2.736548   -0.928526    1.078697
     H       3.145920    0.351489   -0.077462
     O      -0.255525   -1.303329   -1.057559
     C      -1.400641   -0.549198    0.867653
     H       0.324339   -1.906575    0.831601
     H      -1.304392    0.085998    1.750000
     H      -2.013642   -1.413265    1.118035
     O      -2.038711    0.127930   -0.207180
     H      -1.058266   -0.775181   -1.259193
     H      -1.578667    0.996787   -0.261663
17
19 steps from TS in "forward" direction
     O      -0.348493    1.958293   -0.153165
     C       0.760739    1.406465   -0.053059
     C       1.036714    0.028538    0.211937
     H       1.653724    2.037204   -0.169835
     C      -0.042291   -1.010214    0.322963
     C       2.442254   -0.455492    0.140416
     H       2.534426   -1.220536   -0.635834
     H       2.735344   -0.932427    1.081050
     H       3.147364    0.344881   -0.077086
     O      -0.255895   -1.311300   -1.056559
     C      -1.402053   -0.544313    0.867314
     H       0.319569   -1.901600    0.836564
     H      -1.302725    0.091217    1.749155
     H      -2.013768   -1.408350    1.120920
     O      -2.045936    0.131139   -0.204357
     H      -1.056655   -0.784374   -1.266219
     H      -1.586852    0.999028   -0.263497
17
20 steps from TS in "forward" direction
     O      -0.341348    1.961090   -0.157091
     C       0.766211    1.407079   -0.055506
     C       1.037346    0.028745    0.213572
     H       1.661469    2.034387   -0.175286
     C      -0.044842   -1.007394    0.322586
     C       2.441438   -0.459540    0.142529
     H       2.530471   -1.225969   -0.632785
     H       2.734205   -0.936159    1.083446
     H       3.148732    0.338427   -0.076712
     O      -0.256262   -1.319239   -1.055551
     C      -1.403404   -0.539357    0.866865
     H       0.314860   -1.896926    0.841153
     H      -1.301106    0.096372    1.748447
     H      -2.013882   -1.403418    1.123632
     O      -2.053096    0.134229   -0.201510
     H      -1.054292   -0.794238   -1.273584
     H      -1.595308    1.001686   -0.265364
17
21 steps from TS in "forward" direction
     O      -0.333817    1.963907   -0.160902
     C       0.772167    1.407737   -0.057847
     C       1.038048    0.028920    0.214573
     H       1.669527    2.031620   -0.179864
     C      -0.047403   -1.004673    0.321896
     C       2.440561   -0.464006    0.144650
     H       2.526506   -1.231736   -0.629741
     H       2.732369   -0.940506    1.085899
     H       3.150433    0.331292   -0.075992
     O      -0.257061   -1.327205   -1.054333
     C      -1.404929   -0.534455    0.866505
     H       0.310314   -1.891851    0.845864
     H      -1.299362    0.101521    1.747547
     H      -2.014202   -1.398355    1.126504
     O      -2.060338    0.137808   -0.198697
     H      -1.053569   -0.803194   -1.280189
     H      -1.602954    1.003994   -0.267235

