    62
1, -1135.298249 a.u.
 H     0.781531     1.327019     2.040218
 B    -0.362146     0.020521     0.002318
 B     1.353279    -0.104438     0.001881
 O     2.145404     0.145761    -1.099332
 O     2.102990    -0.463714     1.102549
 C     3.511822    -0.251444     0.790151
 C     3.511299    -0.259496    -0.786352
 C    -1.005446     1.465138    -0.050687
 C    -1.857370     1.823907    -1.135857
 C    -0.703185     2.468502     0.905252
 C    -2.346478     3.126827    -1.243740
 C    -1.231209     3.759327     0.770495
 C    -2.048339     4.116075    -0.300056
 H    -2.982300     3.378819    -2.091060
 H    -0.993161     4.504037     1.528744
 C    -1.218627    -1.308464     0.053740
 C    -1.062796    -2.349997    -0.896572
 C    -2.127225    -1.529878     1.130233
 C    -1.782731    -3.545133    -0.764747
 C    -2.810432    -2.742200     1.235201
 C    -2.658657    -3.767878     0.295022
 H    -1.650650    -4.321546    -1.517010
 H    -3.483244    -2.892045     2.078323
 C    -2.223940     0.838497    -2.227754
 H    -2.703219    -0.058531    -1.823716
 H    -2.912788     1.295747    -2.945542
 H    -1.341428     0.508400    -2.790076
 C     0.111355     2.182776     2.150715
 H    -0.546317     1.962986     3.002893
 H     0.715329     3.053072     2.432951
 C    -2.582363     5.521005    -0.451975
 H    -2.462318     6.097129     0.471432
 H    -2.057251     6.063570    -1.249604
 H    -3.647182     5.519583    -0.713780
 C    -0.200200    -2.198942    -2.132856
 H    -0.808510    -1.894153    -2.995493
 H     0.586642    -1.449414    -2.021269
 H     0.272914    -3.151148    -2.400122
 C    -2.346320    -0.499802     2.220221
 H    -1.432996    -0.325702     2.802882
 H    -2.657482     0.466498     1.812083
 H    -3.117829    -0.836518     2.920268
 C    -3.426022    -5.062107     0.429136
 H    -3.260573    -5.526702     1.409184
 H    -4.507218    -4.897996     0.332338
 H    -3.129808    -5.784262    -0.338579
 C     4.318343    -1.369378     1.450112
 H     5.383448    -1.280393     1.206208
 H     4.213837    -1.301719     2.537765
 H     3.970328    -2.357479     1.141068
 C     3.905071     1.103374     1.394954
 H     3.699809     1.086961     2.469961
 H     4.970532     1.313764     1.252604
 H     3.327799     1.921502     0.953354
 C     3.713288    -1.655695    -1.391200
 H     3.510540    -1.610640    -2.465869
 H     4.739959    -2.010118    -1.250247
 H     3.029677    -2.386602    -0.948480
 C     4.465317     0.735637    -1.446154
 H     5.506851     0.507191    -1.191452
 H     4.362109     0.674686    -2.534333
 H     4.249237     1.763312    -1.146059
   14
3,  -308.388942 a.u.
 H     4.299901     0.000055    -0.000085
 C     2.024439    -0.000091    -0.000035
 C     3.234730    -0.000020    -0.000061
 C     0.594548    -0.000050    -0.000024
 C    -0.119784     1.213383    -0.000018
 C    -0.119853    -1.213440    -0.000019
 C    -1.512707     1.208891    -0.000006
 H     0.428727     2.150238    -0.000022
 C    -1.512777    -1.208868    -0.000007
 H     0.428601    -2.150329    -0.000023
 C    -2.213377     0.000031    -0.000001
 H    -2.053125     2.151607    -0.000002
 H    -2.053248    -2.151554    -0.000003
 H    -3.299949     0.000063     0.000008
     76
TS_1-2a, -1443.653961 a.u.  
 H    -0.429924    -0.618258    -2.856879
 H    -1.471573     1.779573    -2.227789
 B     0.125701    -0.164074    -0.316428
 C    -0.511803     1.178385     0.439665
 C    -0.766645     1.121901     1.847747
 C    -0.886280     2.390456    -0.223699
 C    -1.211178     2.258509     2.535553
 C    -1.319921     3.499088     0.517325
 C    -1.462930     3.473587     1.903182
 H    -1.376651     2.178706     3.608937
 H    -1.575007     4.411269    -0.019553
 C     1.165547    -1.196552     0.419588
 C     1.151240    -2.597136     0.141791
 C     2.217827    -0.738116     1.260313
 C     2.084053    -3.460562     0.727085
 C     3.128163    -1.639305     1.834494
 C     3.075666    -3.008998     1.599439
 H     2.034537    -4.522353     0.489744
 H     3.913556    -1.242487     2.477564
 C    -0.611258    -0.125058     2.703471
 H     0.413975    -0.262453     3.059414
 H    -1.251077    -0.034987     3.589059
 H    -0.895522    -1.034264     2.176805
 C    -0.921532     2.583479    -1.733508
 H     0.065944     2.631010    -2.202180
 H    -1.430394     3.524964    -1.966035
 C    -1.889980     4.697022     2.678436
 H    -2.467416     5.387757     2.053942
 H    -2.504161     4.429767     3.545912
 H    -1.021261     5.252342     3.058425
 C     0.161256    -3.243260    -0.807783
 H    -0.862194    -3.191941    -0.426006
 H     0.168927    -2.771389    -1.798710
 H     0.408155    -4.299950    -0.955921
 C     2.478872     0.719975     1.604007
 H     1.861296     1.417071     1.044817
 H     2.300372     0.913922     2.669827
 H     3.528761     0.968065     1.408528
 C     4.044009    -3.965730     2.254947
 H     4.974467    -3.462133     2.539853
 H     3.618989    -4.403485     3.168821
 H     4.299921    -4.798700     1.589727
 C     0.263424    -0.248070    -2.128823
 C     1.257596     0.372747    -1.716493
 C     2.568103     0.975134    -1.690970
 C     3.685555     0.156775    -1.942909
 C     2.760379     2.345792    -1.441578
 C     4.965343     0.706187    -1.960767
 H     3.536968    -0.904401    -2.112516
 C     4.044350     2.886110    -1.468487
 H     1.910175     2.977915    -1.213071
 C     5.149041     2.071535    -1.728165
 H     5.820744     0.065208    -2.155242
 H     4.181828     3.946849    -1.277973
 H     6.148461     2.497518    -1.744271
 B    -1.536752    -0.688388    -0.599622
 O    -2.215350    -1.438024     0.339124
 O    -2.368592    -0.334473    -1.648867
 C    -3.644250    -1.330880     0.070171
 C    -3.664697    -0.972576    -1.464432
 C    -4.187749    -0.210379     0.966567
 C    -4.299719    -2.660795     0.439567
 C    -4.750794     0.015382    -1.888464
 C    -3.685101    -2.201241    -2.383704
 H    -3.982662    -0.460845     2.011707
 H    -5.270158    -0.092062     0.847670
 H    -3.702437     0.745912     0.752513
 H    -5.372106    -2.643339     0.212636
 H    -4.185005    -2.837412     1.513708
 H    -3.845367    -3.501457    -0.089942
 H    -5.748694    -0.404007    -1.715563
 H    -4.655849     0.229106    -2.958211
 H    -4.670480     0.960143    -1.346667
 H    -3.508067    -1.877919    -3.414814
 H    -4.651496    -2.715039    -2.348567
 H    -2.902303    -2.916359    -2.112893
   76
2a, -1443.768654 a.u.
 H     0.445071    -3.101898    -0.724160
 C     0.469419    -2.046889    -0.436146
 C    -0.677858    -1.337479    -0.610642
 C    -1.903073    -2.052654    -1.086037
 B    -0.772521     0.220449    -0.281043
 B     1.832551    -1.618974     0.172770
 C    -2.159135    -3.390203    -0.726282
 H    -1.470299    -3.903405    -0.061496
 C    -3.292794    -4.059883    -1.183505
 H    -3.466460    -5.089834    -0.882088
 C    -4.207244    -3.409713    -2.015006
 H    -5.092098    -3.930479    -2.371112
 C    -3.979071    -2.080462    -2.374011
 H    -4.684534    -1.559661    -3.016267
 C    -2.847419    -1.412049    -1.908171
 H    -2.690121    -0.378318    -2.199915
 C    -2.018825     0.742010     0.544101
 C    -2.399720     0.132470     1.770843
 C    -3.499532     0.617453     2.486102
 H    -3.755567     0.149308     3.435208
 C    -4.282149     1.674571     2.018693
 C    -3.913885     2.266209     0.808576
 H    -4.506081     3.094549     0.423242
 C    -2.799917     1.836805     0.079834
 C    -1.639273    -1.032907     2.375203
 H    -1.907123    -1.155331     3.430259
 H    -0.553522    -0.912600     2.316848
 H    -1.886488    -1.971560     1.864858
 C    -2.488059     2.578873    -1.207300
 H    -3.297271     3.274749    -1.452129
 H    -2.368214     1.906104    -2.064454
 H    -1.561396     3.156984    -1.130693
 C    -5.497428     2.145883     2.781803
 H    -6.392664     1.578792     2.491979
 H    -5.707679     3.203626     2.588956
 H    -5.368689     2.015740     3.861998
 C     0.348599     1.209261    -0.799663
 C     0.805092     1.196783    -2.148824
 C     0.933543     2.166619     0.082286
 C     1.938453     3.024052    -0.375039
 H     2.376678     3.736400     0.322253
 C     2.392134     3.004269    -1.697726
 C     1.802131     2.087834    -2.567523
 H     2.120184     2.065886    -3.608236
 C     3.491841     3.931144    -2.159000
 H     4.482699     3.527529    -1.909934
 H     3.415311     4.913757    -1.679825
 H     3.463733     4.078167    -3.243778
 C     0.532506     2.289967     1.539519
 H     1.202447     2.983120     2.059503
 H     0.587336     1.326805     2.054574
 H    -0.488880     2.666028     1.652258
 C     0.189913     0.315128    -3.218453
 H    -0.818502     0.657802    -3.486607
 H     0.104692    -0.726650    -2.905138
 H     0.789486     0.345464    -4.133919
 O     3.013610    -2.184467    -0.247613
 O     2.002398    -0.771601     1.246430
 C     4.100055    -1.503035     0.437500
 C     3.377233    -0.915129     1.710622
 C     3.335063    -1.891586     2.893994
 H     2.648827    -1.501330     3.652164
 H     4.321918    -2.012634     3.353320
 H     2.972366    -2.877102     2.585112
 C     3.887741     0.448350     2.173176
 H     3.778908     1.204698     1.393302
 H     4.943485     0.387842     2.462514
 H     3.317777     0.778770     3.047686
 C     4.619436    -0.423342    -0.522274
 H     4.920192    -0.901002    -1.460187
 H     5.488966     0.098612    -0.108291
 H     3.844333     0.313882    -0.752822
 C     5.200688    -2.522799     0.728661
 H     4.821148    -3.379562     1.290393
 H     6.017706    -2.064913     1.298363
 H     5.613319    -2.894480    -0.214777
   76
TS_1-2b, -1443.653429 a.u.
 H     0.978248    -1.687030    -2.412368
 B    -0.560959     0.395392    -0.580012
 C    -1.292078    -1.110292    -0.706240
 C    -2.255004    -1.478326     0.282478
 C    -1.058315    -2.045836    -1.759139
 C    -2.978442    -2.674896     0.151032
 C    -1.802327    -3.227906    -1.836067
 C    -2.783575    -3.563026    -0.901958
 H    -3.715701    -2.916858     0.914772
 H    -1.602546    -3.913106    -2.658241
 C    -1.422650     1.668921    -0.008066
 C    -0.966521     2.599549     0.965036
 C    -2.673306     1.963715    -0.631185
 C    -1.731038     3.728066     1.293743
 C    -3.407554     3.101029    -0.269047
 C    -2.961731     3.999626     0.698762
 H    -1.345900     4.417695     2.043839
 H    -4.356998     3.290585    -0.768198
 C    -2.600858    -0.647028     1.504307
 H    -3.273409     0.181172     1.256962
 H    -3.111577    -1.276259     2.242027
 H    -1.719738    -0.216789     1.979094
 C    -0.010379    -1.864307    -2.840312
 H    -0.233703    -1.026840    -3.508992
 H     0.044347    -2.765262    -3.459960
 C    -3.597521    -4.828214    -1.034774
 H    -4.018288    -5.137252    -0.071802
 H    -4.438384    -4.690949    -1.728521
 H    -2.993829    -5.656783    -1.422950
 C     0.332795     2.442285     1.731016
 H     0.250443     1.675774     2.507338
 H     1.171178     2.144995     1.097333
 H     0.604625     3.386243     2.216519
 C    -3.313752     1.077075    -1.685112
 H    -2.612425     0.728511    -2.446923
 H    -3.751047     0.173537    -1.244911
 H    -4.118744     1.616648    -2.195709
 C    -3.782316     5.205208     1.094169
 H    -4.377325     5.579776     0.253455
 H    -4.484646     4.964539     1.904329
 H    -3.147413     6.024146     1.450690
 C     1.109727     1.019051    -1.528622
 C    -0.046284     0.987499    -2.035411
 C     2.482719     1.408946    -1.349286
 C     3.541857     0.534929    -1.660080
 C     2.771830     2.740643    -0.984622
 C     4.858057     0.986341    -1.603795
 H     3.316251    -0.486320    -1.941599
 C     4.091870     3.180112    -0.924302
 H     1.953022     3.418645    -0.767712
 C     5.136755     2.304677    -1.231957
 H     5.670174     0.308916    -1.853026
 H     4.304570     4.208037    -0.644621
 H     6.165920     2.650616    -1.188333
 H    -0.560199     1.311689    -2.927180
 B     0.678901    -0.480232     0.391124
 O     1.650539    -1.349440    -0.077985
 O     0.567494    -0.557512     1.763648
 C     2.281391    -2.029553     1.044282
 C     1.293290    -1.724820     2.242072
 C     3.675141    -1.416708     1.232036
 C     2.416103    -3.508930     0.676748
 C     1.966429    -1.346189     3.562748
 C     0.263438    -2.834186     2.492344
 H     4.259027    -1.554213     0.317454
 H     4.213688    -1.900557     2.053984
 H     3.620752    -0.343619     1.435542
 H     2.848830    -4.082860     1.504348
 H     3.081344    -3.610635    -0.187225
 H     1.451696    -3.947416     0.412143
 H     2.555866    -2.182103     3.956807
 H     1.197842    -1.098424     4.301919
 H     2.620415    -0.478026     3.454387
 H    -0.458381    -2.488360     3.238802
 H     0.742609    -3.741406     2.875942
 H    -0.291056    -3.085385     1.584920
   76
2b, -1443.772387 a.u.
 H     0.543975    -2.284238    -1.147312
 C    -1.186218    -1.396437    -0.399681
 C     0.143377    -1.372290    -0.690192
 B     1.235432    -0.276975    -0.438793
 C     0.995028     1.237554    -0.827182
 C     0.428703     1.596631    -2.080567
 C     0.245577     2.945441    -2.411783
 H    -0.172388     3.195028    -3.385721
 C     0.585556     3.977134    -1.535604
 C     1.136102     3.622911    -0.299893
 H     1.410316     4.409145     0.401737
 C     1.360848     2.290263     0.058957
 C     0.031641     0.574677    -3.132187
 H    -0.953878     0.142657    -2.927692
 H     0.736078    -0.260926    -3.195757
 H    -0.011635     1.044457    -4.120790
 C     0.404389     5.425920    -1.922995
 H    -0.409215     5.550053    -2.645762
 H     1.315091     5.829461    -2.386375
 H     0.183306     6.050605    -1.050478
 C     1.971422     2.023400     1.420205
 H     2.967644     1.577671     1.338133
 H     1.356544     1.335523     2.009034
 H     2.066453     2.955327     1.987851
 C     2.634644    -0.797774     0.097247
 C     2.721738    -1.573462     1.283664
 C     3.964023    -2.036030     1.731851
 H     4.008531    -2.612091     2.654804
 C     5.144312    -1.790777     1.027973
 C     5.052831    -1.050879    -0.153579
 H     5.956721    -0.858821    -0.729634
 C     3.835669    -0.541701    -0.618241
 C     1.501908    -1.921647     2.116526
 H     1.802806    -2.247564     3.118321
 H     0.930368    -2.740842     1.663379
 H     0.809242    -1.082429     2.228801
 C     6.477540    -2.286431     1.537180
 H     7.143483    -2.566402     0.713237
 H     6.358626    -3.158782     2.188837
 H     6.994238    -1.512097     2.120715
 C     3.856520     0.256934    -1.908561
 H     3.595894     1.307374    -1.742144
 H     3.148557    -0.131093    -2.650187
 H     4.852659     0.226473    -2.362245
 B    -1.870861    -0.228573     0.394502
 O    -1.267307     0.457670     1.423669
 O    -3.159713     0.183235     0.164653
 C    -2.283666     1.285450     2.065236
 C    -3.390159     1.390656     0.944934
 C    -1.653509     2.614833     2.476054
 H    -0.896730     2.441507     3.248000
 H    -2.411630     3.287560     2.893744
 H    -1.167804     3.109949     1.632889
 C    -2.742083     0.515335     3.311763
 H    -3.192429    -0.446894     3.047429
 H    -3.469489     1.089201     3.895659
 H    -1.872640     0.316157     3.945899
 C    -3.187602     2.575069    -0.010075
 H    -2.166255     2.609770    -0.400384
 H    -3.406401     3.529505     0.480698
 H    -3.869693     2.461460    -0.858629
 C    -4.831931     1.367762     1.451120
 H    -5.518627     1.404374     0.599479
 H    -5.035184     2.236686     2.087671
 H    -5.049579     0.460785     2.019882
 C    -2.028636    -2.560955    -0.795286
 C    -1.757424    -3.298304    -1.964070
 H    -0.940303    -2.990387    -2.610142
 C    -2.534083    -4.397872    -2.322371
 H    -2.306436    -4.942393    -3.235317
 C    -3.607088    -4.793753    -1.519929
 H    -4.213669    -5.651225    -1.798976
 C    -3.899336    -4.069768    -0.363039
 H    -4.734346    -4.363810     0.267784
 C    -3.125707    -2.964067    -0.012085
 H    -3.375215    -2.407194     0.886078
   14
3-d1,   -308.388942142 a.u.
 H(Iso=2) -4.299881    0.000108    0.000087
 C        -2.024381   -0.000085   -0.000013
 C        -3.234681    0.000011    0.000087
 C        -0.594481   -0.000081   -0.000013
 C         0.119815    1.213421   -0.000013
 C         0.119922   -1.213379   -0.000013
 C         1.512715    1.208925   -0.000013
 H        -0.428688    2.150219   -0.000013
 C         1.512822   -1.208875   -0.000013
 H        -0.428575   -2.150281   -0.000013
 C         2.213419    0.000027   -0.000013
 H         2.053112    2.151626   -0.000013
 H         2.053225   -2.151574   -0.000013
 H         3.299919    0.000130   -0.000013
   76
TS_1-2a-d1,  -1443.65396129 a.u.
 H(Iso=2) -0.429900   -0.618299   -2.856897
 H        -1.471611    1.779596   -2.227797
 B         0.125698   -0.164096   -0.316397
 C        -0.511808    1.178401    0.439703
 C        -0.766608    1.121900    1.847703
 C        -0.886314    2.390499   -0.223697
 C        -1.211214    2.258498    2.535603
 C        -1.319920    3.499097    0.517303
 C        -1.462919    3.473596    1.903203
 H        -1.376713    2.178697    3.608903
 H        -1.575024    4.411296   -0.019597
 C         1.165503   -1.196591    0.419603
 C         1.151210   -2.597091    0.141803
 C         2.217801   -0.738086    1.260303
 C         2.084114   -3.460586    0.727103
 C         3.128205   -1.639281    1.834503
 C         3.075712   -3.008982    1.599403
 H         2.034519   -4.522387    0.489703
 H         3.913603   -1.242478    2.477603
 C        -0.611302   -0.125099    2.703503
 H         0.413999   -0.262495    3.059403
 H        -1.251103   -0.035003    3.589103
 H        -0.895498   -1.034301    2.176803
 C        -0.921515    2.583499   -1.733497
 H         0.065885    2.631004   -2.202197
 H        -1.430420    3.524997   -1.965997
 C        -1.890025    4.696994    2.678403
 H        -2.467429    5.387792    2.053903
 H        -2.504224    4.429791    3.545903
 H        -1.021328    5.252299    3.058403
 C         0.161313   -3.243296   -0.807797
 H        -0.862187   -3.191901   -0.425997
 H         0.168911   -2.771396   -1.798697
 H         0.408218   -4.299895   -0.955897
 C         2.478894    0.720015    1.604003
 H         1.861290    1.417112    1.044803
 H         2.300393    0.913915    2.669803
 H         3.528793    0.968120    1.408503
 C         4.044016   -3.965677    2.254903
 H         4.974514   -3.462073    2.539903
 H         3.619019   -4.403479    3.168803
 H         4.299920   -4.798676    1.589703
 C         0.263398   -0.248095   -2.128797
 C         1.257595    0.372710   -1.716497
 C         2.568093    0.975116   -1.690997
 C         3.685597    0.156821   -1.942897
 C         2.760386    2.345817   -1.441597
 C         4.965294    0.706227   -1.960797
 H         3.537002   -0.904379   -2.112497
 C         4.044283    2.886123   -1.468497
 H         1.910183    2.977913   -1.213097
 C         5.148987    2.071528   -1.728197
 H         5.820697    0.065232   -2.155197
 H         4.181778    3.946824   -1.277997
 H         6.148485    2.497533   -1.744297
 B        -1.536799   -0.688404   -0.599597
 O        -2.215296   -1.438007    0.339103
 O        -2.368601   -0.334508   -1.648897
 C        -3.644196   -1.330914    0.070203
 C        -3.664698   -0.972614   -1.464397
 C        -4.187702   -0.210417    0.966603
 C        -4.299690   -2.660817    0.439603
 C        -4.750803    0.015381   -1.888497
 C        -3.685092   -2.201214   -2.383697
 H        -3.982700   -0.460816    2.011703
 H        -5.270202   -0.092122    0.847703
 H        -3.702406    0.745886    0.752503
 H        -5.372090   -2.643322    0.212603
 H        -4.184989   -2.837417    1.513703
 H        -3.845386   -3.501515   -0.089897
 H        -5.748701   -0.404024   -1.715597
 H        -4.655804    0.229081   -2.958197
 H        -4.670507    0.960081   -1.346697
 H        -3.508094   -1.877913   -3.414797
 H        -4.651490   -2.715019   -2.348597
 H        -2.902289   -2.916410   -2.112897
   76
2a-d1, -1443.76921986 a.u. 
 H(Iso=2) -0.601050    3.163921    0.255082
 H        -0.512518    1.114125    2.975989
 B         0.771726   -0.131583    0.235113
 C        -0.097943   -1.172708    1.050231
 C        -0.586103   -2.363935    0.432794
 C        -0.397624   -0.983663    2.429878
 C        -1.335636   -3.284806    1.171727
 C        -1.131206   -1.944827    3.135164
 C        -1.614485   -3.103714    2.528576
 H        -1.708793   -4.176844    0.671273
 H        -1.329785   -1.779808    4.192719
 C         1.923317   -0.639806   -0.733565
 C         1.978798   -0.274312   -2.104802
 C         2.955602   -1.475989   -0.225555
 C         3.001299   -0.770092   -2.921796
 C         3.975491   -1.924980   -1.070963
 C         4.010915   -1.598931   -2.428974
 H         3.012154   -0.491498   -3.974239
 H         4.764501   -2.549676   -0.655499
 C        -0.370155   -2.686811   -1.033413
 H         0.673341   -2.932931   -1.251389
 H        -0.981552   -3.548617   -1.323039
 H        -0.650784   -1.848183   -1.675980
 C         0.071369    0.221021    3.222215
 H         1.120742    0.469096    3.039578
 H        -0.041128    0.037239    4.295745
 C        -2.384262   -4.138653    3.313843
 H        -2.904131   -3.690250    4.167327
 H        -3.128136   -4.645164    2.689040
 H        -1.714782   -4.913582    3.711707
 C         0.955607    0.646005   -2.741057
 H        -0.073522    0.371333   -2.491037
 H         1.094266    1.682427   -2.411117
 H         1.053576    0.630994   -3.831780
 C         3.026623   -1.876943    1.236493
 H         2.976627   -1.007723    1.903168
 H         2.207286   -2.545573    1.519161
 H         3.968940   -2.393490    1.446534
 C         5.093335   -2.137795   -3.334614
 H         6.033767   -2.285579   -2.792374
 H         4.808962   -3.109948   -3.760161
 H         5.287296   -1.461320   -4.174095
 C        -0.598839    2.078507    0.126226
 C         0.563595    1.437951    0.426584
 C         1.691808    2.266439    0.971387
 C         1.421549    3.268561    1.925743
 C         3.029866    2.098180    0.567546
 C         2.434357    4.075769    2.439223
 H         0.403514    3.399436    2.280533
 C         4.042940    2.913089    1.076236
 H         3.278697    1.343662   -0.168187
 C         3.753785    3.904117    2.014383
 H         2.192768    4.835132    3.178712
 H         5.064216    2.769263    0.732608
 H         4.546058    4.531131    2.414727
 B        -1.932611    1.526065   -0.432230
 O        -2.131481    0.313900   -1.059361
 O        -3.078505    2.289773   -0.390909
 C        -3.569405    0.144327   -1.243248
 C        -4.082587    1.635706   -1.211681
 C        -4.073390   -0.693172   -0.061025
 C        -3.806173   -0.598102   -2.556700
 C        -5.450081    1.840249   -0.560712
 C        -4.046312    2.324238   -2.583746
 H        -3.518281   -1.634201   -0.022993
 H        -5.140805   -0.919444   -0.157177
 H        -3.911106   -0.174973    0.889045
 H        -4.879045   -0.695709   -2.759394
 H        -3.382852   -1.605605   -2.492253
 H        -3.338148   -0.087780   -3.401827
 H        -6.232709    1.314899   -1.120296
 H        -5.696178    2.907045   -0.555785
 H        -5.463438    1.487443    0.473036
 H        -4.214535    3.396998   -2.446454
 H        -4.822081    1.936639   -3.252738
 H        -3.073387    2.195805   -3.068791
   76
TS_1-2b-d1, -1443.65342864 a.u.
 H(Iso=2)  0.978829   -1.686566   -2.412361
 B        -0.561099    0.395225   -0.579917
 C        -1.291744   -1.110675   -0.706296
 C        -2.254544   -1.479098    0.282398
 C        -1.057630   -2.046092   -1.759225
 C        -2.977553   -2.675922    0.150894
 C        -1.801227   -3.228420   -1.836220
 C        -2.782365   -3.563931   -0.902139
 H        -3.714727   -2.918186    0.914621
 H        -1.601191   -3.913515   -2.658420
 C        -1.423295    1.668440   -0.008033
 C        -0.967541    2.599249    0.965072
 C        -2.674070    1.962730   -0.631146
 C        -1.732537    3.727425    1.293825
 C        -3.408802    3.099719   -0.268967
 C        -2.963359    3.998471    0.698872
 H        -1.347682    4.417201    2.043932
 H        -4.358328    3.288885   -0.768111
 C        -2.600685   -0.647980    1.504269
 H        -3.273544    0.179985    1.256974
 H        -3.111160   -1.277430    2.241971
 H        -1.719715   -0.217440    1.979063
 C        -0.009722   -1.864153   -2.840357
 H        -0.233297   -1.026730   -3.509009
 H         0.045333   -2.765060   -3.460045
 C        -3.595876   -4.829392   -1.035029
 H        -4.016598   -5.138592   -0.072088
 H        -4.436744   -4.692398   -1.728822
 H        -2.991882   -5.657751   -1.423187
 C         0.331879    2.442536    1.730989
 H         0.249895    1.675988    2.507313
 H         1.170350    2.145597    1.097255
 H         0.603336    3.386611    2.216475
 C        -3.314168    1.075859   -1.685093
 H        -2.612588    0.727035   -2.446540
 H        -3.751679    0.172463   -1.244801
 H        -4.118953    1.615340   -2.196116
 C        -3.784439    5.203712    1.094292
 H        -4.379475    5.578145    0.253536
 H        -4.486788    4.962708    1.904335
 H        -3.149880    6.022848    1.450971
 C         1.109420    1.019697   -1.528661
 C        -0.046609    0.987615   -2.035341
 C         2.482339    1.409763   -1.349301
 C         3.541614    0.535905   -1.660108
 C         2.771250    2.741495   -0.984597
 C         4.857739    0.987532   -1.603842
 H         3.316178   -0.485390   -1.941599
 C         4.091221    3.181173   -0.924293
 H         1.952340    3.419365   -0.767662
 C         5.136235    2.305909   -1.231993
 H         5.669961    0.310238   -1.853087
 H         4.303765    4.209124   -0.644591
 H         6.165346    2.652009   -1.188387
 H        -0.560763    1.311681   -2.927017
 B         0.679013   -0.479871    0.391256
 O         1.650942   -1.348714   -0.077920
 O         0.567678   -0.557232    1.763778
 C         2.282090   -2.028638    1.044283
 C         1.293993   -1.724223    2.242174
 C         3.675670   -1.415353    1.231887
 C         2.417219   -3.507974    0.676732
 C         1.967138   -1.345253    3.562752
 C         0.264600   -2.833974    2.492626
 H         4.259476   -1.552628    0.317217
 H         4.214484   -1.899053    2.053748
 H         3.620962   -0.342287    1.435430
 H         2.850163   -4.081785    1.504300
 H         3.082440   -3.609477   -0.187282
 H         1.452925   -3.946739    0.412179
 H         2.556947   -2.180912    3.956796
 H         1.198538   -1.097743    4.301996
 H         2.620771   -0.476841    3.454266
 H        -0.457261   -2.488388    3.239156
 H         0.744159   -3.740997    2.876202
 H        -0.289909   -3.085419    1.585278
   76
2b-d1, -1443.77333183 a.u.  
 H(Iso=2) -0.999089    0.214261   -2.909703
 B         1.236614   -0.221733   -0.471383
 C         0.911457    1.295281   -0.780382
 C         1.232107    2.322131    0.153136
 C         0.332303    1.684646   -2.018404
 C         0.960532    3.659396   -0.149835
 C         0.104041    3.039710   -2.293721
 C         0.405560    4.045144   -1.374885
 H         1.202004    4.424504    0.586405
 H        -0.321376    3.314895   -3.257353
 C         2.673409   -0.686064    0.017544
 C         2.827261   -1.496610    1.173800
 C         3.843629   -0.336714   -0.708260
 C         4.101645   -1.903917    1.582883
 C         5.096638   -0.792249   -0.283510
 C         5.252744   -1.567178    0.867610
 H         4.196215   -2.508368    2.483745
 H         5.977128   -0.528822   -0.867298
 C         1.845718    2.016547    1.504878
 H         2.863626    1.625702    1.408865
 H         1.890641    2.921353    2.120593
 H         1.261794    1.269698    2.052111
 C        -0.035072    0.693226   -3.108737
 H         0.698104   -0.111962   -3.215055
 H        -0.110029    1.202357   -4.075323
 C         0.173034    5.501863   -1.700193
 H        -0.183864    6.057080   -0.825203
 H         1.100573    5.987726   -2.032354
 H        -0.562946    5.621429   -2.502196
 C         1.646524   -1.941742    2.017509
 H         0.904171   -1.152427    2.168006
 H         1.116889   -2.782880    1.553060
 H         1.986113   -2.277007    3.003706
 C         3.795372    0.508796   -1.967485
 H         3.088058    0.115761   -2.706805
 H         3.491070    1.538944   -1.754362
 H         4.780317    0.542507   -2.444727
 C         6.620906   -2.004020    1.336534
 H         7.317443   -2.109436    0.497586
 H         7.057095   -1.271978    2.030095
 H         6.577332   -2.962917    1.864758
 C        -1.128753   -1.427140   -0.449894
 C         0.197566   -1.358520   -0.744500
 C        -1.908689   -2.656524   -0.778227
 C        -3.256236   -2.579628   -1.182377
 C        -1.318966   -3.933414   -0.700880
 C        -3.966855   -3.728337   -1.529604
 H        -3.739527   -1.610598   -1.236071
 C        -2.033536   -5.081185   -1.038802
 H        -0.296074   -4.026975   -0.348117
 C        -3.361311   -4.984361   -1.460866
 H        -5.000826   -3.640103   -1.853895
 H        -1.554956   -6.054282   -0.962099
 H        -3.920147   -5.878862   -1.723137
 H         0.621641   -2.245861   -1.230608
 B        -1.860038   -0.276473    0.333007
 O        -3.095996    0.222988    0.001997
 O        -1.354040    0.278622    1.485052
 C        -3.394265    1.334384    0.897202
 C        -2.415145    1.063383    2.107166
 C        -4.881984    1.281242    1.243667
 C        -3.079727    2.620055    0.123340
 C        -3.021282    0.172408    3.199895
 C        -1.800259    2.314611    2.731262
 H        -5.474613    1.439976    0.336880
 H        -5.143001    2.069178    1.959555
 H        -5.167196    0.315952    1.668227
 H        -3.335416    3.510963    0.707095
 H        -3.673722    2.631935   -0.796168
 H        -2.024722    2.675939   -0.157266
 H        -3.798188    0.697935    3.765206
 H        -2.229713   -0.122933    3.895630
 H        -3.455307   -0.739468    2.777730
 H        -1.114148    2.025499    3.534016
 H        -2.579136    2.951259    3.166914
 H        -1.239008    2.896842    1.997840
   22
3'',   -442.355148629 a.u.
 H        -5.614937    0.000047    0.055303
 C        -3.339017   -0.000009    0.020271
 C        -4.550286    0.000017    0.039071
 C        -1.912273    0.000002   -0.002724
 C        -1.181731   -1.202825   -0.011413
 C        -1.181711    1.202810   -0.011340
 C         0.205869   -1.208443   -0.032368
 H        -1.718119   -2.147031    0.002877
 C         0.205891    1.208394   -0.032291
 H        -1.718070    2.147032    0.003017
 C         0.942905   -0.000031   -0.054295
 H         0.718706   -2.162706   -0.030860
 H         0.718760    2.162640   -0.030697
 N         2.328639   -0.000009   -0.103402
 C         3.052468    1.249385    0.057039
 H         2.870767    1.725358    1.033881
 H         4.123102    1.056220   -0.034133
 H         2.778440    1.967759   -0.725349
 C         3.052575   -1.249326    0.057182
 H         2.778678   -1.967811   -0.725140
 H         4.123201   -1.056090   -0.033951
 H         2.870860   -1.725211    1.034064
   84
TS_1-2a'', -1577.62124738 a.u.
 H         0.822600    0.459415   -2.849684
 H         1.208566   -2.148148   -2.105240
 B         0.504865    0.312761   -0.241698
 C         0.866501   -1.101370    0.584503
 C         1.320434   -1.015006    1.939544
 C         0.812966   -2.416788    0.018253
 C         1.550208   -2.176335    2.689920
 C         1.054191   -3.543305    0.817385
 C         1.396474   -3.456686    2.165855
 H         1.875992   -2.065257    3.723012
 H         0.986091   -4.526817    0.355205
 C        -0.081015    1.665807    0.483867
 C         0.299952    2.970114    0.040877
 C        -1.089445    1.623074    1.485447
 C        -0.249361    4.121043    0.616337
 C        -1.607739    2.802023    2.044695
 C        -1.196610    4.066645    1.639951
 H         0.074878    5.094140    0.249808
 H        -2.370561    2.715883    2.818493
 C         1.599398    0.285635    2.673844
 H         0.694802    0.713878    3.115839
 H         2.300911    0.093574    3.494122
 H         2.036698    1.046000    2.029241
 C         0.553822   -2.725432   -1.449184
 H        -0.475701   -2.529365   -1.764253
 H         0.748598   -3.787043   -1.635175
 C         1.605154   -4.691266    3.010026
 H         2.007507   -5.521270    2.418008
 H         2.296500   -4.499117    3.838113
 H         0.660610   -5.038479    3.451532
 C         1.290581    3.211402   -1.081905
 H         2.294733    2.866094   -0.821513
 H         0.995809    2.705963   -2.010223
 H         1.356218    4.280933   -1.308747
 C        -1.721044    0.349615    2.024102
 H        -1.255329   -0.558494    1.651109
 H        -1.667158    0.322707    3.120390
 H        -2.784394    0.312958    1.758995
 C        -1.740950    5.323569    2.277636
 H        -2.699123    5.137583    2.775465
 H        -1.052029    5.720696    3.036029
 H        -1.893662    6.117998    1.537342
 C         0.170119    0.319251   -2.011569
 C        -0.875934   -0.030305   -1.432286
 C        -2.273036   -0.313870   -1.241638
 C        -3.228733    0.591348   -1.741196
 C        -2.742944   -1.469662   -0.592961
 C        -4.588448    0.352850   -1.610066
 H        -2.891005    1.501441   -2.227105
 C        -4.101338   -1.721535   -0.466849
 H        -2.035250   -2.173488   -0.169213
 C        -5.067433   -0.820689   -0.977657
 H        -5.281372    1.087909   -2.000858
 H        -4.411489   -2.625217    0.043316
 B         2.197854    0.292254   -0.741583
 O         3.178846    0.877444    0.034735
 O         2.751982   -0.362108   -1.830022
 C         4.470693    0.339811   -0.372593
 C         4.186233   -0.116513   -1.853461
 C         4.791379   -0.826085    0.572107
 C         5.515789    1.443681   -0.217716
 C         4.886824   -1.404697   -2.285337
 C         4.428237    0.984029   -2.895854
 H         4.804601   -0.456520    1.601901
 H         5.771504   -1.262468    0.351091
 H         4.032671   -1.611306    0.509934
 H         6.501047    1.098977   -0.552904
 H         5.596700    1.722612    0.837684
 H         5.249317    2.339942   -0.782700
 H         5.976108   -1.284196   -2.260694
 H         4.598646   -1.653272   -3.312165
 H         4.613995   -2.246414   -1.645128
 H         4.025584    0.655683   -3.859732
 H         5.496098    1.190138   -3.025119
 H         3.926758    1.916411   -2.618770
 N        -6.422286   -1.077517   -0.865958
 C        -7.382964   -0.057943   -1.253630
 H        -8.393077   -0.448417   -1.117111
 H        -7.286747    0.863375   -0.658321
 H        -7.270893    0.208573   -2.311811
 C        -6.878154   -2.200375   -0.063139
 H        -6.485200   -3.148822   -0.449743
 H        -6.580073   -2.113944    0.993302
 H        -7.967546   -2.252175   -0.107159
   84
2a'', -1577.73454498 a.u. 
 H        -0.234897   -2.796718   -0.842561
 H        -0.050998   -1.774475    2.374879
 B        -0.051559    0.618835    0.176863
 C         0.984580    0.852238    1.352181
 C         2.057488    1.783011    1.208789
 C         0.871001    0.175967    2.600291
 C         2.951070    1.997303    2.262942
 C         1.774183    0.442035    3.636664
 C         2.824748    1.347165    3.493096
 H         3.770038    2.700670    2.120239
 H         1.650811   -0.078107    4.584942
 C        -0.639064    1.861912   -0.620514
 C        -0.577342    1.949840   -2.037223
 C        -1.265854    2.927039    0.083782
 C        -1.080908    3.079000   -2.692926
 C        -1.782285    4.023975   -0.614110
 C        -1.685588    4.131676   -2.003433
 H        -1.004846    3.131755   -3.777793
 H        -2.272824    4.818490   -0.054122
 C         2.321044    2.553790   -0.071080
 H         1.572334    3.333042   -0.243948
 H         3.300654    3.042170   -0.021173
 H         2.320167    1.896829   -0.944406
 C        -0.222962   -0.829699    2.900713
 H        -1.215701   -0.480512    2.602560
 H        -0.256952   -1.046348    3.973532
 C         3.774972    1.635499    4.631011
 H         3.814426    0.802801    5.341388
 H         4.791839    1.822186    4.267731
 H         3.464314    2.527863    5.191591
 C         0.028511    0.854949   -2.892954
 H         1.007829    0.529076   -2.529903
 H        -0.611837   -0.034445   -2.911941
 H         0.148313    1.199643   -3.925667
 C        -1.443330    2.908438    1.591027
 H        -1.904277    1.976315    1.938477
 H        -0.488885    3.009510    2.117304
 H        -2.091509    3.731482    1.909979
 C        -2.201093    5.350601   -2.731837
 H        -3.042574    5.809826   -2.201426
 H        -1.420261    6.117810   -2.825842
 H        -2.533104    5.101959   -3.745899
 C         0.246767   -1.846402   -0.598044
 C        -0.574080   -0.846023   -0.170117
 C        -2.026826   -1.152697    0.014013
 C        -2.432238   -2.403044    0.522998
 C        -3.061274   -0.251715   -0.301228
 C        -3.766984   -2.744277    0.692192
 H        -1.675749   -3.125781    0.815155
 C        -4.404317   -0.582093   -0.149849
 H        -2.820042    0.721694   -0.710360
 C        -4.800703   -1.836755    0.362895
 H        -4.002493   -3.722522    1.094949
 H        -5.147044    0.151147   -0.441723
 B         1.767561   -1.849891   -0.866083
 O         2.586182   -0.750614   -1.039814
 O         2.450590   -3.037409   -1.030661
 C         3.962755   -1.227962   -1.087140
 C         3.774410   -2.727243   -1.537911
 C         4.532903   -1.088328    0.330567
 C         4.747252   -0.349674   -2.060155
 C         4.769670   -3.718274   -0.935623
 C         3.715136   -2.903213   -3.062573
 H         4.435262   -0.049392    0.656806
 H         5.591391   -1.368352    0.366624
 H         3.982748   -1.710875    1.042836
 H         5.773234   -0.717878   -2.176622
 H         4.798448    0.673448   -1.674054
 H         4.276132   -0.315827   -3.045385
 H         5.794020   -3.484961   -1.248860
 H         4.532695   -4.730041   -1.280640
 H         4.729319   -3.717602    0.155911
 H         3.376614   -3.919201   -3.288681
 H         4.695818   -2.754992   -3.527447
 H         3.006036   -2.203191   -3.515926
 N        -6.138803   -2.159548    0.554199
 C        -6.502730   -3.533367    0.855876
 H        -7.585999   -3.597260    0.978051
 H        -6.202338   -4.240026    0.065309
 H        -6.045526   -3.864703    1.796045
 C        -7.165002   -1.277872    0.025529
 H        -7.078238   -0.273524    0.456642
 H        -7.124936   -1.180569   -1.071752
 H        -8.147444   -1.668909    0.298610
   84
TS_1-2b'', -1577.62630771 a.u.
 H        -0.398037   -1.850067   -2.531991
 B        -1.068530    0.541991   -0.580449
 C        -2.262090   -0.622384   -0.686699
 C        -3.240297   -0.691915    0.350882
 C        -2.401709   -1.546855   -1.765845
 C        -4.313759   -1.592550    0.252777
 C        -3.490329   -2.422545   -1.815589
 C        -4.471608   -2.461040   -0.822879
 H        -5.048942   -1.608450    1.055767
 H        -3.570061   -3.104625   -2.660843
 C        -1.483772    2.034160   -0.035948
 C        -0.796640    2.787790    0.953927
 C        -2.549753    2.701883   -0.711264
 C        -1.177802    4.104436    1.249880
 C        -2.901326    4.017830   -0.382666
 C        -2.234146    4.743113    0.603326
 H        -0.624196    4.646926    2.015511
 H        -3.720763    4.489971   -0.923553
 C        -3.236037    0.184115    1.589902
 H        -3.574393    1.201647    1.367553
 H        -3.916252   -0.234429    2.340563
 H        -2.245776    0.263682    2.039282
 C        -1.408084   -1.665349   -2.903714
 H        -1.370279   -0.762866   -3.522835
 H        -1.687416   -2.495693   -3.560811
 C        -5.651405   -3.399061   -0.919810
 H        -6.402200   -3.026374   -1.630114
 H        -5.348488   -4.393808   -1.268070
 H        -6.149143   -3.517166    0.048704
 C         0.354937    2.237756    1.771353
 H         0.006224    1.534104    2.533229
 H         1.083910    1.693008    1.168605
 H         0.883553    3.052089    2.279976
 C        -3.385523    2.047715   -1.797501
 H        -2.787100    1.502619   -2.532510
 H        -4.093217    1.320441   -1.383402
 H        -3.966725    2.804593   -2.335759
 C        -2.646309    6.151817    0.962573
 H        -1.805217    6.724882    1.369057
 H        -3.033815    6.692269    0.091185
 H        -3.439239    6.157684    1.723520
 C         0.819011    0.532272   -1.432924
 C        -0.274899    0.894238   -1.972422
 C         2.213219    0.443435   -1.150134
 C         2.943811   -0.754352   -1.307847
 C         2.932048    1.605946   -0.789077
 C         4.313325   -0.792844   -1.110844
 H         2.412771   -1.657893   -1.580789
 C         4.301860    1.577524   -0.592386
 H         2.394795    2.542274   -0.676449
 C         5.036280    0.372720   -0.742211
 H         4.831190   -1.733886   -1.251706
 H         4.807108    2.497058   -0.323436
 H        -0.544997    1.382153   -2.899099
 B        -0.160893   -0.706721    0.373315
 O         0.363284   -1.895006   -0.126022
 O        -0.176811   -0.725520    1.754076
 C         0.428789   -2.863478    0.957586
 C         0.481043   -1.933712    2.227555
 C         1.663448   -3.740773    0.745947
 C        -0.837383   -3.728342    0.878504
 C         1.904373   -1.532321    2.640263
 C        -0.287854   -2.448133    3.444492
 H         1.549202   -4.314682   -0.180008
 H         1.780434   -4.454640    1.569734
 H         2.577343   -3.147447    0.668057
 H        -0.827429   -4.518134    1.637910
 H        -0.883473   -4.200224   -0.107691
 H        -1.745009   -3.132126    1.002315
 H         2.453742   -2.379492    3.066036
 H         1.845345   -0.745839    3.399283
 H         2.472217   -1.140116    1.791271
 H        -0.229268   -1.711838    4.252875
 H         0.141562   -3.387770    3.811767
 H        -1.342583   -2.612822    3.214500
 N         6.396836    0.335957   -0.542499
 C         7.125086   -0.914278   -0.690538
 H         8.182618   -0.738735   -0.488455
 H         6.768147   -1.680154    0.011950
 H         7.037942   -1.318182   -1.708431
 C         7.111447    1.542217   -0.154197
 H         7.016578    2.332147   -0.911685
 H         6.747710    1.941768    0.802494
 H         8.171416    1.310078   -0.041599
   84
2b'', -1577.73872892  a.u.   
 H         0.175362   -0.891260   -2.774381
 B        -1.375955    0.880165   -0.408035
 C        -2.137882   -0.442393   -0.834164
 C        -3.155734   -1.008711   -0.014473
 C        -1.878085   -1.062522   -2.085793
 C        -3.854559   -2.142210   -0.438624
 C        -2.624483   -2.179816   -2.487245
 C        -3.614928   -2.739909   -1.681333
 H        -4.619369   -2.562843    0.212784
 H        -2.422069   -2.623580   -3.460608
 C        -2.171038    2.185772    0.029138
 C        -1.869673    2.839441    1.253412
 C        -3.173292    2.758278   -0.798109
 C        -2.566363    3.994720    1.625353
 C        -3.824896    3.932403   -0.404678
 C        -3.546682    4.563387    0.809900
 H        -2.330423    4.467058    2.577877
 H        -4.575725    4.363300   -1.065311
 C        -3.501469   -0.433253    1.344118
 H        -3.925791    0.572380    1.262390
 H        -4.233120   -1.066834    1.856905
 H        -2.616418   -0.360824    1.984881
 C        -0.827351   -0.556145   -3.058527
 H        -0.787668    0.535747   -3.111215
 H        -1.030967   -0.931447   -4.067040
 C        -4.420671   -3.933481   -2.137743
 H        -5.434755   -3.638027   -2.438994
 H        -3.954136   -4.427770   -2.996263
 H        -4.528671   -4.675044   -1.337331
 C        -0.807773    2.323635    2.208090
 H        -0.821766    1.235093    2.317876
 H         0.200578    2.586169    1.865148
 H        -0.939783    2.765070    3.202209
 C        -3.561124    2.152880   -2.134283
 H        -2.693760    1.996599   -2.786182
 H        -4.046860    1.178762   -2.014475
 H        -4.255609    2.810519   -2.667647
 C        -4.298960    5.802209    1.237001
 H        -3.701733    6.420378    1.916320
 H        -4.579410    6.418428    0.375430
 H        -5.227285    5.543805    1.764969
 C         1.156399    0.133045   -0.179515
 C         0.171587    1.019689   -0.501659
 C         2.588690    0.509264   -0.298435
 C         3.589208   -0.444956   -0.570966
 C         3.024741    1.840516   -0.147191
 C         4.923543   -0.091710   -0.731009
 H         3.311255   -1.487376   -0.680741
 C         4.355759    2.207586   -0.289604
 H         2.307259    2.610039    0.122524
 C         5.347989    1.250952   -0.608708
 H         5.639586   -0.874169   -0.953494
 H         4.624246    3.246162   -0.135831
 H         0.513261    2.000131   -0.854737
 B         0.824622   -1.265172    0.461310
 O         1.374689   -2.457705    0.055973
 O         0.022637   -1.401798    1.570991
 C         0.781565   -3.529107    0.845993
 C         0.206970   -2.750061    2.094958
 C         1.876613   -4.547130    1.165314
 C        -0.297385   -4.177008   -0.029303
 C         1.204768   -2.624968    3.254729
 C        -1.135521   -3.264090    2.612186
 H         2.235525   -5.000836    0.235705
 H         1.488531   -5.348875    1.804164
 H         2.729825   -4.084303    1.666409
 H        -0.748242   -5.043436    0.466783
 H         0.163948   -4.518444   -0.961520
 H        -1.088855   -3.468748   -0.285729
 H         1.368085   -3.586009    3.754010
 H         0.805691   -1.918865    3.989594
 H         2.171378   -2.241756    2.912512
 H        -1.464761   -2.647852    3.455252
 H        -1.043643   -4.297651    2.965992
 H        -1.907113   -3.224444    1.840716
 N         6.676231    1.613908   -0.790375
 C         7.690831    0.578660   -0.887563
 H         8.664823    1.046345   -1.045966
 H         7.751660   -0.047651    0.017206
 H         7.498492   -0.081089   -1.742172
 C         7.099941    2.963423   -0.459803
 H         6.544107    3.703724   -1.047304
 H         6.966464    3.207004    0.606925
 H         8.157902    3.075773   -0.705877
   22
3''-d1,   -442.355148629 a.u.
 H(Iso=2) -5.614937    0.000047    0.055303
 C        -3.339017   -0.000009    0.020271
 C        -4.550286    0.000017    0.039071
 C        -1.912273    0.000002   -0.002724
 C        -1.181731   -1.202825   -0.011413
 C        -1.181711    1.202810   -0.011340
 C         0.205869   -1.208443   -0.032368
 H        -1.718119   -2.147031    0.002877
 C         0.205891    1.208394   -0.032291
 H        -1.718070    2.147032    0.003017
 C         0.942905   -0.000031   -0.054295
 H         0.718706   -2.162706   -0.030860
 H         0.718760    2.162640   -0.030697
 N         2.328639   -0.000009   -0.103402
 C         3.052468    1.249385    0.057039
 H         2.870767    1.725358    1.033881
 H         4.123102    1.056220   -0.034133
 H         2.778440    1.967759   -0.725349
 C         3.052575   -1.249326    0.057182
 H         2.778678   -1.967811   -0.725140
 H         4.123201   -1.056090   -0.033951
 H         2.870860   -1.725211    1.034064
   84
TS_1-2a''-d1, -1577.62124738 a.u.
 H(Iso=2)  0.822600    0.459415   -2.849684
 H         1.208566   -2.148148   -2.105240
 B         0.504865    0.312761   -0.241698
 C         0.866501   -1.101370    0.584503
 C         1.320434   -1.015006    1.939544
 C         0.812966   -2.416788    0.018253
 C         1.550208   -2.176335    2.689920
 C         1.054191   -3.543305    0.817385
 C         1.396474   -3.456686    2.165855
 H         1.875992   -2.065257    3.723012
 H         0.986091   -4.526817    0.355205
 C        -0.081015    1.665807    0.483867
 C         0.299952    2.970114    0.040877
 C        -1.089445    1.623074    1.485447
 C        -0.249361    4.121043    0.616337
 C        -1.607739    2.802023    2.044695
 C        -1.196610    4.066645    1.639951
 H         0.074878    5.094140    0.249808
 H        -2.370561    2.715883    2.818493
 C         1.599398    0.285635    2.673844
 H         0.694802    0.713878    3.115839
 H         2.300911    0.093574    3.494122
 H         2.036698    1.046000    2.029241
 C         0.553822   -2.725432   -1.449184
 H        -0.475701   -2.529365   -1.764253
 H         0.748598   -3.787043   -1.635175
 C         1.605154   -4.691266    3.010026
 H         2.007507   -5.521270    2.418008
 H         2.296500   -4.499117    3.838113
 H         0.660610   -5.038479    3.451532
 C         1.290581    3.211402   -1.081905
 H         2.294733    2.866094   -0.821513
 H         0.995809    2.705963   -2.010223
 H         1.356218    4.280933   -1.308747
 C        -1.721044    0.349615    2.024102
 H        -1.255329   -0.558494    1.651109
 H        -1.667158    0.322707    3.120390
 H        -2.784394    0.312958    1.758995
 C        -1.740950    5.323569    2.277636
 H        -2.699123    5.137583    2.775465
 H        -1.052029    5.720696    3.036029
 H        -1.893662    6.117998    1.537342
 C         0.170119    0.319251   -2.011569
 C        -0.875934   -0.030305   -1.432286
 C        -2.273036   -0.313870   -1.241638
 C        -3.228733    0.591348   -1.741196
 C        -2.742944   -1.469662   -0.592961
 C        -4.588448    0.352850   -1.610066
 H        -2.891005    1.501441   -2.227105
 C        -4.101338   -1.721535   -0.466849
 H        -2.035250   -2.173488   -0.169213
 C        -5.067433   -0.820689   -0.977657
 H        -5.281372    1.087909   -2.000858
 H        -4.411489   -2.625217    0.043316
 B         2.197854    0.292254   -0.741583
 O         3.178846    0.877444    0.034735
 O         2.751982   -0.362108   -1.830022
 C         4.470693    0.339811   -0.372593
 C         4.186233   -0.116513   -1.853461
 C         4.791379   -0.826085    0.572107
 C         5.515789    1.443681   -0.217716
 C         4.886824   -1.404697   -2.285337
 C         4.428237    0.984029   -2.895854
 H         4.804601   -0.456520    1.601901
 H         5.771504   -1.262468    0.351091
 H         4.032671   -1.611306    0.509934
 H         6.501047    1.098977   -0.552904
 H         5.596700    1.722612    0.837684
 H         5.249317    2.339942   -0.782700
 H         5.976108   -1.284196   -2.260694
 H         4.598646   -1.653272   -3.312165
 H         4.613995   -2.246414   -1.645128
 H         4.025584    0.655683   -3.859732
 H         5.496098    1.190138   -3.025119
 H         3.926758    1.916411   -2.618770
 N        -6.422286   -1.077517   -0.865958
 C        -7.382964   -0.057943   -1.253630
 H        -8.393077   -0.448417   -1.117111
 H        -7.286747    0.863375   -0.658321
 H        -7.270893    0.208573   -2.311811
 C        -6.878154   -2.200375   -0.063139
 H        -6.485200   -3.148822   -0.449743
 H        -6.580073   -2.113944    0.993302
 H        -7.967546   -2.252175   -0.107159
   84
2a''-d1, -1577.73297843 a.u. 
 H(Iso=2) -0.033565   -2.956248    0.238049
 H         0.389752   -1.093309    2.842944
 B        -0.028680    0.613513    0.133071
 C         1.130299    1.183651    1.045681
 C         2.110412    2.072994    0.509343
 C         1.219099    0.873183    2.432756
 C         3.104114    2.608572    1.333080
 C         2.220507    1.451183    3.224265
 C         3.173510    2.322617    2.699834
 H         3.847173    3.272943    0.894365
 H         2.254238    1.209288    4.285006
 C        -0.812392    1.559922   -0.870875
 C        -1.039359    1.183804   -2.224302
 C        -1.334863    2.810702   -0.438763
 C        -1.738613    2.034550   -3.085423
 C        -2.061606    3.614554   -1.325312
 C        -2.266643    3.254497   -2.657647
 H        -1.882531    1.729608   -4.120854
 H        -2.472780    4.555674   -0.963668
 C         2.164959    2.447088   -0.960119
 H         1.343425    3.109393   -1.249840
 H         3.103415    2.967457   -1.182053
 H         2.114198    1.561699   -1.599562
 C         0.248966   -0.051627    3.145812
 H        -0.798339    0.193062    2.946000
 H         0.396170    0.007079    4.229230
 C         4.230670    2.952798    3.575102
 H         4.350189    2.406384    4.516511
 H         5.204175    2.980929    3.072021
 H         3.970531    3.989619    3.828299
 C        -0.527155   -0.120576   -2.804026
 H         0.509490   -0.329202   -2.523044
 H        -1.129663   -0.969763   -2.461615
 H        -0.581373   -0.097465   -3.897868
 C        -1.152380    3.346205    0.971273
 H        -1.316329    2.590233    1.745603
 H        -0.139353    3.733274    1.128194
 H        -1.853346    4.166677    1.158595
 C        -3.011176    4.159948   -3.610478
 H        -3.649062    4.869851   -3.073214
 H        -2.316844    4.746557   -4.227508
 H        -3.644734    3.586753   -4.297103
 C         0.375298   -1.950676    0.114015
 C        -0.496912   -0.910058    0.249972
 C        -1.946455   -1.191690    0.451415
 C        -2.547259   -2.397190    0.037071
 C        -2.810692   -0.258473    1.053427
 C        -3.894601   -2.667690    0.233130
 H        -1.951983   -3.139371   -0.486232
 C        -4.159364   -0.512043    1.270519
 H        -2.425446    0.706064    1.368273
 C        -4.742836   -1.737345    0.877999
 H        -4.289897   -3.607271   -0.134574
 H        -4.759396    0.256307    1.743325
 B         1.864794   -1.971204   -0.293498
 O         2.572835   -0.961403   -0.914866
 O         2.614669   -3.121483   -0.151925
 C         3.968049   -1.379903   -0.983667
 C         3.842932   -2.949257   -0.904807
 C         4.682021   -0.770670    0.230053
 C         4.572269   -0.838632   -2.278144
 C         4.973412   -3.656723   -0.158481
 C         3.619500   -3.612066   -2.272020
 H         4.547014    0.313989    0.220635
 H         5.755185   -0.990315    0.214364
 H         4.262238   -1.147155    1.167930
 H         5.603410   -1.189385   -2.402845
 H         4.590191    0.255532   -2.247410
 H         3.993321   -1.142423   -3.153582
 H         5.934218   -3.502071   -0.663228
 H         4.775559   -4.733289   -0.130330
 H         5.059062   -3.303597    0.871588
 H         3.333888   -4.657225   -2.116759
 H         4.525267   -3.589913   -2.887470
 H         2.812058   -3.120092   -2.823739
 N        -6.083851   -2.013945    1.111324
 C        -6.685826   -3.188274    0.503792
 H        -7.725182   -3.265539    0.829910
 H        -6.671347   -3.158335   -0.598023
 H        -6.171253   -4.101742    0.824112
 C        -6.963353   -0.945045    1.553413
 H        -6.626770   -0.531027    2.511286
 H        -7.028738   -0.116624    0.829572
 H        -7.967073   -1.347810    1.704571 
   84
TS_1-2b''-d1, -1577.62630771 a.u.
 H(Iso=2) -0.398037   -1.850067   -2.531991
 B        -1.068530    0.541991   -0.580449
 C        -2.262090   -0.622384   -0.686699
 C        -3.240297   -0.691915    0.350882
 C        -2.401709   -1.546855   -1.765845
 C        -4.313759   -1.592550    0.252777
 C        -3.490329   -2.422545   -1.815589
 C        -4.471608   -2.461040   -0.822879
 H        -5.048942   -1.608450    1.055767
 H        -3.570061   -3.104625   -2.660843
 C        -1.483772    2.034160   -0.035948
 C        -0.796640    2.787790    0.953927
 C        -2.549753    2.701883   -0.711264
 C        -1.177802    4.104436    1.249880
 C        -2.901326    4.017830   -0.382666
 C        -2.234146    4.743113    0.603326
 H        -0.624196    4.646926    2.015511
 H        -3.720763    4.489971   -0.923553
 C        -3.236037    0.184115    1.589902
 H        -3.574393    1.201647    1.367553
 H        -3.916252   -0.234429    2.340563
 H        -2.245776    0.263682    2.039282
 C        -1.408084   -1.665349   -2.903714
 H        -1.370279   -0.762866   -3.522835
 H        -1.687416   -2.495693   -3.560811
 C        -5.651405   -3.399061   -0.919810
 H        -6.402200   -3.026374   -1.630114
 H        -5.348488   -4.393808   -1.268070
 H        -6.149143   -3.517166    0.048704
 C         0.354937    2.237756    1.771353
 H         0.006224    1.534104    2.533229
 H         1.083910    1.693008    1.168605
 H         0.883553    3.052089    2.279976
 C        -3.385523    2.047715   -1.797501
 H        -2.787100    1.502619   -2.532510
 H        -4.093217    1.320441   -1.383402
 H        -3.966725    2.804593   -2.335759
 C        -2.646309    6.151817    0.962573
 H        -1.805217    6.724882    1.369057
 H        -3.033815    6.692269    0.091185
 H        -3.439239    6.157684    1.723520
 C         0.819011    0.532272   -1.432924
 C        -0.274899    0.894238   -1.972422
 C         2.213219    0.443435   -1.150134
 C         2.943811   -0.754352   -1.307847
 C         2.932048    1.605946   -0.789077
 C         4.313325   -0.792844   -1.110844
 H         2.412771   -1.657893   -1.580789
 C         4.301860    1.577524   -0.592386
 H         2.394795    2.542274   -0.676449
 C         5.036280    0.372720   -0.742211
 H         4.831190   -1.733886   -1.251706
 H         4.807108    2.497058   -0.323436
 H        -0.544997    1.382153   -2.899099
 B        -0.160893   -0.706721    0.373315
 O         0.363284   -1.895006   -0.126022
 O        -0.176811   -0.725520    1.754076
 C         0.428789   -2.863478    0.957586
 C         0.481043   -1.933712    2.227555
 C         1.663448   -3.740773    0.745947
 C        -0.837383   -3.728342    0.878504
 C         1.904373   -1.532321    2.640263
 C        -0.287854   -2.448133    3.444492
 H         1.549202   -4.314682   -0.180008
 H         1.780434   -4.454640    1.569734
 H         2.577343   -3.147447    0.668057
 H        -0.827429   -4.518134    1.637910
 H        -0.883473   -4.200224   -0.107691
 H        -1.745009   -3.132126    1.002315
 H         2.453742   -2.379492    3.066036
 H         1.845345   -0.745839    3.399283
 H         2.472217   -1.140116    1.791271
 H        -0.229268   -1.711838    4.252875
 H         0.141562   -3.387770    3.811767
 H        -1.342583   -2.612822    3.214500
 N         6.396836    0.335957   -0.542499
 C         7.125086   -0.914278   -0.690538
 H         8.182618   -0.738735   -0.488455
 H         6.768147   -1.680154    0.011950
 H         7.037942   -1.318182   -1.708431
 C         7.111447    1.542217   -0.154197
 H         7.016578    2.332147   -0.911685
 H         6.747710    1.941768    0.802494
 H         8.171416    1.310078   -0.041599
   84
2b''-d1, -1577.73872892 a.u. 
 H(Iso=2)  0.175582   -0.890885   -2.774261
 B        -1.376071    0.880191   -0.407938
 C        -2.137723   -0.442535   -0.834067
 C        -3.155405   -1.009108   -0.014333
 C        -1.877822   -1.062598   -2.085703
 C        -3.853982   -2.142764   -0.438486
 C        -2.623980   -2.180045   -2.487157
 C        -3.614250   -2.740395   -1.681205
 H        -4.618684   -2.563578    0.212932
 H        -2.421517   -2.623723   -3.460548
 C        -2.171473    2.185649    0.029047
 C        -1.870296    2.839536    1.253268
 C        -3.173935    2.757738   -0.798213
 C        -2.567368    3.994590    1.625143
 C        -3.825943    3.931674   -0.404843
 C        -3.547930    4.562844    0.809672
 H        -2.331545    4.467087    2.577618
 H        -4.576930    4.362272   -1.065491
 C        -3.501128   -0.433839    1.344340
 H        -3.924819    0.572069    1.262846
 H        -4.233241   -1.067158    1.856788
 H        -2.616146   -0.362134    1.985303
 C        -0.827195   -0.555971   -3.058417
 H        -0.787734    0.535932   -3.111086
 H        -1.030710   -0.931293   -4.066945
 C        -4.419593   -3.934274   -2.137540
 H        -5.433952   -3.639290   -2.438293
 H        -3.953129   -4.428153   -2.996334
 H        -4.526837   -4.676071   -1.337237
 C        -0.808207    2.324126    2.207949
 H        -0.822110    1.235612    2.318055
 H         0.200079    2.586630    1.864798
 H        -0.940119    2.765841    3.201956
 C        -3.561703    2.152095   -2.134297
 H        -2.694280    1.995063   -2.785910
 H        -4.048050    1.178299   -2.014266
 H        -4.255678    2.809941   -2.668071
 C        -4.300638    5.801407    1.236760
 H        -3.702707    6.421026    1.914144
 H        -4.583452    6.416271    0.375002
 H        -5.227616    5.542677    1.766934
 C         1.156351    0.133311   -0.179388
 C         0.171461    1.019908   -0.501410
 C         2.588608    0.509671   -0.298323
 C         3.589193   -0.444426   -0.571033
 C         3.024556    1.840940   -0.146945
 C         4.923489   -0.091048   -0.731112
 H         3.311329   -1.486856   -0.680930
 C         4.355536    2.208136   -0.289388
 H         2.307030    2.610382    0.122885
 C         5.347836    1.251633   -0.608682
 H         5.639574   -0.873438   -0.953706
 H         4.623936    3.246719   -0.135513
 H         0.513051    2.000422   -0.854369
 B         0.824772   -1.265024    0.461298
 O         1.374913   -2.457439    0.055757
 O         0.022962   -1.401874    1.571096
 C         0.782117   -3.529004    0.845795
 C         0.207549   -2.750136    2.094894
 C         1.877408   -4.546836    1.164903
 C        -0.296815   -4.177083   -0.029391
 C         1.205445   -2.625031    3.254583
 C        -1.134809   -3.264442    2.612216
 H         2.236276   -5.000423    0.235219
 H         1.489556   -5.348685    1.803760
 H         2.730603   -4.083881    1.665908
 H        -0.747397   -5.043657    0.466693
 H         0.164467   -4.518336   -0.961700
 H        -1.088494   -3.468998   -0.285655
 H         1.368947   -3.586099    3.753750
 H         0.806341   -1.919058    3.989560
 H         2.171970   -2.241643    2.912317
 H        -1.464047   -2.648368    3.455405
 H        -1.042731   -4.298034    2.965875
 H        -1.906495   -3.224808    1.840838
 N         6.676034    1.614737   -0.790415
 C         7.690716    0.579584   -0.887734
 H         8.664609    1.047352   -1.046514
 H         7.751892   -0.046609    0.017100
 H         7.498191   -0.080287   -1.742197
 C         7.099689    2.964152   -0.459370
 H         6.543757    3.704638   -1.046540
 H         6.966305    3.207333    0.607464
 H         8.157620    3.076664   -0.705507 
   12
Benzene,  -232.243823 a.u.
 H    -0.255732    -2.467524     0.000435
 C     0.287502    -1.526378     0.000076
 C     1.684480    -1.526352     0.000588
 C     2.382999    -0.316817    -0.000088
 C     1.684549     0.893018    -0.001024
 C     0.287775     0.892991    -0.001418
 C    -0.410849    -0.316712    -0.000985
 H     2.227650    -2.467561     0.001375
 H     3.469666    -0.316785     0.000162
 H     2.228016     1.834022    -0.001454
 H    -0.255611     1.834068    -0.002239
 H    -1.497525    -0.316477    -0.001340
   16
DME,  -308.849913 a.u.
 O     1.082645     1.026198    -1.450621
 C     0.898242    -0.050565    -0.556868
 H    -0.067399     0.034679    -0.031160
 H     0.899925    -1.011846    -1.101382
 C     2.022073    -0.055399     0.461158
 H     2.987610     0.036632    -0.063595
 H     2.021512    -1.022498     0.995275
 O     1.836421     1.011449     1.366467
 C     2.877894     1.111993     2.310039
 H     3.851872     1.293995     1.827008
 H     2.643077     1.957413     2.962279
 H     2.964446     0.200508     2.925555
 C     0.041050     1.135699    -2.393059
 H    -0.044444     0.230804    -3.018369
 H    -0.933136     1.311348    -1.908101
 H     0.274879     1.988375    -3.036144
   13
THF,  -232.445608 a.u.
 O     0.000128    -1.251099    -0.000239
 C    -1.165077    -0.431197     0.132071
 C     1.165268    -0.430916    -0.131773
 C    -0.733944     0.996732    -0.226986
 H    -1.948748    -0.824149    -0.526395
 H    -1.534661    -0.483509     1.168142
 C     0.733621     0.996996     0.226853
 H     1.948589    -0.823594     0.527286
 H     1.535526    -0.483326    -1.167583
 H    -1.344198     1.761365     0.263810
 H    -0.797052     1.155002    -1.310402
 H     0.796654     1.155649     1.310221
 H     1.343655     1.761667    -0.264151
   14
6, -315.321414 a.u.
 C     0.445324    -1.375301     0.921782
 C     0.088670    -2.548746     1.062905
 C    -0.323691    -3.905857     1.226161
 C    -1.650125    -4.222437     1.589498
 H    -2.357073    -3.412629     1.744163
 C    -2.049486    -5.547394     1.747911
 H    -3.076441    -5.769025     2.028343
 C    -1.139290    -6.589077     1.548721
 H    -1.453291    -7.622160     1.672909
 C     0.177887    -6.291666     1.188498
 H     0.893171    -7.095449     1.031341
 C     0.583371    -4.968731     1.028557
 H     1.606869    -4.737202     0.748642
Li     0.992322     0.425279     0.705758
  138
6(1)2, -2585.978075 a.u.
 B    -3.219825    -0.983116     0.734598
 C    -0.956919     1.374394    -0.904600
 C    -1.359425     2.542118    -0.998964
 C    -4.460271    -1.489865    -0.124749
 C    -3.300592     0.224357     1.727558
 C    -1.804796     3.897223    -1.089488
 C    -5.541673    -2.101235     0.563940
 C    -6.626585    -2.616688    -0.151155
 H    -7.443446    -3.081973     0.398916
 C    -6.695186    -2.548355    -1.545889
 C    -5.617389    -1.969730    -2.217629
 H    -5.638705    -1.912548    -3.305235
 C    -4.503704    -1.460266    -1.538281
 C    -5.537959    -2.236287     2.074335
 H    -5.511386    -1.260491     2.571752
 H    -4.663695    -2.800880     2.423712
 H    -6.431333    -2.766735     2.420678
 C    -3.363850    -0.888377    -2.355375
 H    -3.698590    -0.628183    -3.366197
 H    -2.553701    -1.622958    -2.468303
 H    -2.913861     0.005178    -1.909494
 C    -7.902452    -3.063738    -2.294594
 H    -7.655266    -3.310066    -3.333082
 H    -8.706754    -2.315661    -2.320573
 H    -8.315634    -3.962671    -1.822661
 C    -4.143105     1.355660     1.485617
 C    -4.200978     2.400017     2.410300
 H    -4.833449     3.257926     2.190830
 C    -3.472673     2.385105     3.602290
 C    -2.544619     0.227420     2.937550
 C    -4.970784     1.518809     0.227981
 H    -5.777584     0.782266     0.166813
 H    -4.357020     1.410378    -0.670397
 H    -5.419385     2.516834     0.200658
 C    -2.655626     1.281616     3.848565
 H    -2.082382     1.243805     4.773147
 C    -3.552896     3.537997     4.573296
 H    -4.592004     3.838935     4.752286
 H    -3.027924     4.419131     4.181236
 H    -3.101143     3.284396     5.537948
 C    -1.613004    -0.903897     3.318259
 H    -1.143170    -0.705450     4.287441
 H    -0.804486    -1.015732     2.586038
 H    -2.124610    -1.868561     3.390207
 C    -2.929527     4.250523    -1.866665
 H    -3.462074     3.468750    -2.400580
 C    -3.355507     5.574397    -1.952052
 H    -4.225445     5.820446    -2.556805
 C    -2.672700     6.583456    -1.267561
 H    -3.006233     7.615773    -1.335765
 C    -1.555494     6.251681    -0.495550
 H    -1.015086     7.029382     0.039570
 C    -1.125523     4.929861    -0.405684
 H    -0.255311     4.672991     0.191642
 B    -1.949270    -2.129285     0.605965
 C    -0.244980    -3.456008    -0.278592
 C    -0.934737    -4.190673     0.928298
 C    -0.733948    -3.946394    -1.646872
 H    -1.826315    -3.948398    -1.706369
 H    -0.372079    -4.958029    -1.857221
 H    -0.352387    -3.281978    -2.428889
 C     1.279102    -3.438388    -0.234912
 H     1.671644    -2.885700    -1.092126
 H     1.671802    -4.460601    -0.282764
 H     1.661617    -2.968302     0.673645
 C    -1.389779    -5.621159     0.635254
 H    -1.883690    -6.031310     1.521671
 H    -0.535079    -6.264483     0.396119
 H    -2.102041    -5.658695    -0.191589
 C    -0.109071    -4.166933     2.221952
 H     0.236757    -3.159398     2.468240
 H     0.763369    -4.824952     2.151510
 H    -0.737250    -4.517847     3.046513
Li     0.011198    -0.380340    -0.894754
 O    -2.118654    -3.379587     1.148847
 O    -0.747992    -2.071635    -0.127028
 O     1.767835    -0.418423    -1.984623
 B     3.022468     0.065176    -1.572024
 C     1.664915    -0.182582    -3.457019
 B     3.776866     0.041581    -0.018971
 O     3.633995     0.760208    -2.584688
 C     2.668075     1.002177    -3.652962
 C     0.221014     0.132383    -3.832294
 C     2.108088    -1.478665    -4.145957
 C     4.632377    -1.118490     0.603424
 C     3.618652     1.480651     0.632482
 C     2.041503     2.377999    -3.393565
 C     3.419206     1.000113    -4.983058
 H     0.172688     0.424894    -4.888087
 H    -0.406169    -0.759932    -3.716036
 H    -0.206726     0.928260    -3.218551
 H     1.495610    -2.311458    -3.785119
 H     1.966970    -1.405197    -5.229322
 H     3.157338    -1.714715    -3.953785
 C     4.991787    -1.165503     1.992383
 C     5.120429    -2.186664    -0.217871
 C     4.627468     2.452213     0.400451
 C     2.478556     1.859334     1.366575
 H     2.843424     3.118061    -3.309015
 H     1.385354     2.675311    -4.218468
 H     1.455408     2.394907    -2.469840
 H     2.724009     1.110527    -5.823118
 H     4.112830     1.846471    -5.007533
 H     3.998490     0.084665    -5.125674
 C     5.747293    -2.231873     2.491208
 C     4.597650    -0.112135     3.007894
 C     5.892756    -3.216779     0.322046
 C     4.866230    -2.255613    -1.708635
 C     4.476805     3.743772     0.907941
 C     5.873620     2.100987    -0.387038
 C     2.359285     3.165233     1.861436
 C     1.368735     0.872933     1.660950
 C     6.208595    -3.269610     1.680749
 H     5.995291    -2.245137     3.550543
 H     3.513787     0.006121     3.086759
 H     4.973852    -0.389977     3.997727
 H     5.001985     0.871755     2.756292
 H     6.261257    -4.000879    -0.336467
 H     3.800844    -2.383650    -1.924942
 H     5.389410    -3.111754    -2.146914
 H     5.201859    -1.356857    -2.233860
 C     3.344958     4.126542     1.639586
 H     5.265504     4.473340     0.728379
 H     6.421540     1.267055     0.070378
 H     5.622931     1.802129    -1.412279
 H     6.557104     2.954677    -0.445313
 H     1.473645     3.429854     2.437580
 H     1.658778    -0.157279     1.408583
 H     1.100611     0.875607     2.724971
 H     0.459763     1.127165     1.098465
 C     7.005896    -4.414815     2.255019
 C     3.196294     5.540197     2.153062
 H     7.694127    -4.836529     1.514776
 H     7.589587    -4.100172     3.126595
 H     6.344248    -5.227832     2.583963
 H     2.426735     5.604899     2.929514
 H     4.135706     5.916070     2.575717
 H     2.908029     6.229070     1.347588
   53
6(thf)3, -1012.752175 a.u.
Li    -1.183152    -0.016611    -0.007668
 O    -1.955711    -1.098594     1.514370
 C    -2.867911    -2.193606     1.258542
 C    -0.963157    -1.510903     2.485251
 C    -2.317742    -3.413286     2.022643
 H    -3.871641    -1.907216     1.595300
 H    -2.891106    -2.346853     0.175461
 C    -0.855880    -3.020731     2.300001
 H    -0.046441    -0.965957     2.249938
 H    -1.315373    -1.250187     3.494385
 H    -2.411898    -4.337774     1.444879
 H    -2.858938    -3.552328     2.965665
 H    -0.220008    -3.238211     1.434624
 H    -0.434978    -3.526554     3.174402
 O    -1.934770    -0.797096    -1.710217
 C    -0.931312    -1.394546    -2.566550
 C    -2.873399    -0.043422    -2.515660
 C    -0.860490    -0.466465    -3.774302
 H    -0.008078    -1.441435    -1.985178
 H    -1.256825    -2.406165    -2.851181
 C    -2.336125    -0.070894    -3.959274
 H    -3.865600    -0.502627    -2.429045
 H    -2.915972     0.967271    -2.098900
 H    -0.432952    -0.951595    -4.657153
 H    -0.247238     0.407664    -3.528579
 H    -2.861193    -0.830022    -4.550568
 H    -2.462710     0.891488    -4.464407
 O    -1.983307     1.828160     0.165372
 C    -2.978314     2.120542     1.176286
 C    -1.005884     2.896204     0.119039
 C    -2.529497     3.418781     1.871514
 H    -3.957408     2.219786     0.692518
 H    -3.007534     1.264830     1.857646
 C    -1.033903     3.500457     1.519153
 H    -0.052862     2.438153    -0.154111
 H    -1.309103     3.628853    -0.643549
 H    -2.717259     3.395111     2.949258
 H    -3.064243     4.281629     1.457772
 H    -0.437368     2.882384     2.199601
 H    -0.641930     4.521798     1.547451
 C     0.857118     0.005142     0.007380
 C     2.096568     0.017996     0.010285
 C     3.525185     0.031844     0.013227
 C     4.268699    -1.169452     0.000713
 C     4.245932     1.246829     0.028512
 C     5.661591    -1.153898     0.003663
 H     3.731160    -2.113490    -0.011466
 C     5.638905     1.257401     0.031433
 H     3.691015     2.180754     0.037932
 C     6.357082     0.058416     0.019085
 H     6.208959    -2.093914    -0.006240
 H     6.168457     2.207545     0.043368
 H     7.444026     0.068671     0.021345
   46
6(dme)2,  -933.109232 a.u.
Li     1.188239    -1.154566    -0.181237
 C    -0.560852    -2.219660    -0.278908
 C    -1.625014    -2.854309    -0.324350
 C    -2.851964    -3.584877    -0.375924
 C    -4.041583    -3.057413     0.174699
 C    -2.920151    -4.860877    -0.978917
 C    -5.236643    -3.771418     0.124018
 H    -4.007564    -2.077149     0.641925
 C    -4.117729    -5.570872    -1.027608
 H    -2.014883    -5.282051    -1.407221
 C    -5.284246    -5.032498    -0.477005
 H    -6.137685    -3.341401     0.556064
 H    -4.141729    -6.551418    -1.498132
 H    -6.217745    -5.588123    -0.515783
 O     1.374300     0.487005     1.031748
 C     1.555644     0.174904     2.407435
 H     2.608950     0.331269     2.687750
 H     0.927574     0.826212     3.034397
 C     1.162734    -1.274227     2.613392
 H     0.107207    -1.427592     2.347958
 H     1.313181    -1.547554     3.670253
 O     1.987232    -2.066966     1.767583
 C     1.684016    -3.460322     1.869707
 H     0.660679    -3.651131     1.528114
 H     2.386203    -3.983325     1.216511
 H     1.823721    -3.807125     2.904355
 C     1.774126     1.802093     0.682104
 H     1.160749     2.550429     1.204272
 H     2.832034     1.972085     0.931903
 H     1.634981     1.894977    -0.395705
 O     0.910281     0.071717    -2.097530
 C     1.323541    -0.974391    -2.968227
 C    -0.455406     0.439725    -2.305932
 H     0.690911    -1.858877    -2.807961
 H     1.243091    -0.659017    -4.020983
 C     2.770069    -1.292566    -2.646923
 H    -0.605438     0.781562    -3.340787
 H    -1.114850    -0.403554    -2.072916
 H    -0.667135     1.262995    -1.619966
 H     3.406462    -0.411923    -2.825613
 H     3.124230    -2.114526    -3.287837
 O     2.842154    -1.666099    -1.276693
 C     4.158576    -1.930893    -0.819951
 H     4.811282    -1.058177    -0.970881
 H     4.081553    -2.148335     0.246070
 H     4.590623    -2.793401    -1.347521
   38
6(C6H6)2,  -779.846052 a.u.
 C     0.617641    -1.949230     1.427586
 C     0.083900    -3.046401     1.628701
 C    -0.530544    -4.314285     1.863569
 C    -1.777204    -4.410668     2.519632
 H    -2.266845    -3.497047     2.844364
 C    -2.372573    -5.648905     2.749656
 H    -3.333342    -5.696602     3.257282
 C    -1.743886    -6.825617     2.333122
 H    -2.210173    -7.790773     2.513610
 C    -0.509664    -6.748651     1.681804
 H    -0.011264    -7.657784     1.352973
 C     0.090137    -5.513065     1.449255
 H     1.049621    -5.454872     0.943349
Li     1.505468    -0.240913     1.158209
 C     3.890558     0.157892     2.230156
 C     3.818771     0.859929     1.019803
 C     2.852593     1.859960     0.844446
 C     1.957955     2.154780     1.882485
 C     2.030687     1.451646     3.092293
 C     2.996635     0.453455     3.265320
 H     4.623166    -0.633222     2.356481
 H     4.502271     0.619289     0.210826
 H     2.777572     2.385829    -0.101939
 H     1.199017     2.918255     1.740654
 H     1.323491     1.665042     3.888074
 H     3.032250    -0.112391     4.190667
 H     2.152769     2.314514    -3.495454
 C     1.479786     1.832572    -2.790605
 C     1.609200     0.467095    -2.521416
 C     0.735240    -0.156020    -1.623599
 C    -0.269390     0.590670    -0.995307
 C    -0.398788     1.957245    -1.266557
 C     0.475876     2.577805    -2.163004
 H     2.381990    -0.114323    -3.017925
 H     0.819944    -1.217377    -1.405988
 H    -0.947509     0.092592    -0.307136
 H    -1.187216     2.533649    -0.788948
 H     0.370219     3.637649    -2.380955
  138
TS_6(1)2-4(1), -2585.973897 a.u.
 B    -3.057567    -0.671434     0.586036
 C    -1.376849     1.044787    -0.626177
 C    -1.436045     2.269673    -0.809309
 C    -4.343515    -1.092908    -0.293511
 C    -3.186175     0.401725     1.747613
 C    -1.494404     3.681653    -1.030335
 C    -5.437811    -1.650744     0.431828
 C    -6.577141    -2.106991    -0.239875
 H    -7.393786    -2.527183     0.345780
 C    -6.700303    -2.043951    -1.628818
 C    -5.611561    -1.543322    -2.340566
 H    -5.661688    -1.508373    -3.428060
 C    -4.444519    -1.091345    -1.708945
 C    -5.421426    -1.805082     1.942400
 H    -5.471546    -0.840619     2.458258
 H    -4.513660    -2.310808     2.289867
 H    -6.277120    -2.405270     2.270815
 C    -3.320253    -0.619863    -2.604131
 H    -3.621767    -0.659772    -3.657206
 H    -2.433281    -1.255935    -2.488981
 H    -2.992898     0.394771    -2.365604
 C    -7.962094    -2.493246    -2.328023
 H    -7.760313    -2.807834    -3.358173
 H    -8.704033    -1.684060    -2.375853
 H    -8.435474    -3.332048    -1.804687
 C    -4.048017     1.535578     1.629987
 C    -4.174266     2.443880     2.683632
 H    -4.831016     3.303119     2.556577
 C    -3.484164     2.292861     3.889194
 C    -2.477858     0.262526     2.973836
 C    -4.842357     1.839542     0.376742
 H    -5.688021     1.155548     0.250405
 H    -4.219933     1.755353    -0.517305
 H    -5.238927     2.859746     0.419243
 C    -2.640443     1.190814     4.009911
 H    -2.089461     1.046510     4.938077
 C    -3.634251     3.300258     5.004469
 H    -4.689953     3.505316     5.220851
 H    -3.170798     4.260219     4.740041
 H    -3.163086     2.948893     5.928599
 C    -1.538183    -0.892374     3.248292
 H    -1.027744    -0.754305     4.207952
 H    -0.763168    -0.974963     2.477993
 H    -2.059583    -1.854119     3.286951
 C    -2.524330     4.255121    -1.807509
 H    -3.287200     3.607122    -2.228834
 C    -2.571211     5.629554    -2.029807
 H    -3.376852     6.049096    -2.627636
 C    -1.591082     6.467375    -1.490902
 H    -1.629047     7.539266    -1.666866
 C    -0.562617     5.914662    -0.722852
 H     0.205115     6.557605    -0.298809
 C    -0.512849     4.541832    -0.490826
 H     0.287130     4.116660     0.108377
 B    -1.982174    -2.001207     0.500782
 C    -0.520307    -3.566371    -0.442810
 C    -1.234766    -4.180253     0.814737
 C    -1.158201    -3.993809    -1.770923
 H    -2.240104    -3.832123    -1.767365
 H    -0.963743    -5.050393    -1.982347
 H    -0.729796    -3.402091    -2.586946
 C     0.991043    -3.766438    -0.494773
 H     1.398029    -3.295350    -1.394649
 H     1.234022    -4.834339    -0.539549
 H     1.496974    -3.336005     0.372358
 C    -1.884642    -5.545037     0.583586
 H    -2.373017    -5.874300     1.506162
 H    -1.135513    -6.297421     0.310091
 H    -2.644575    -5.502688    -0.199527
 C    -0.340742    -4.234283     2.061317
 H     0.147895    -3.274661     2.252165
 H     0.431641    -5.005325     1.968312
 H    -0.961351    -4.473809     2.930135
Li    -0.055569    -0.459328    -0.897105
 O    -2.288344    -3.216603     1.070943
 O    -0.809928    -2.131737    -0.280242
 O     1.668936    -0.292970    -1.945683
 B     2.974685     0.034915    -1.535606
 C     1.577514    -0.004687    -3.408960
 B     3.716447    -0.082897     0.014209
 O     3.650534     0.682281    -2.540273
 C     2.706271     1.063313    -3.585451
 C     0.175645     0.485556    -3.751970
 C     1.863945    -1.321896    -4.137850
 C     4.491571    -1.306014     0.610359
 C     3.619941     1.349217     0.692715
 C     2.244348     2.493060    -3.275242
 C     3.433923     1.019603    -4.927986
 H     0.152990     0.832116    -4.792036
 H    -0.549403    -0.331127    -3.667648
 H    -0.158018     1.294075    -3.100028
 H     1.156716    -2.087112    -3.801150
 H     1.735238    -1.200332    -5.218291
 H     2.877834    -1.684114    -3.951518
 C     4.875245    -1.391179     1.991302
 C     4.869691    -2.406013    -0.227298
 C     4.660080     2.291752     0.481592
 C     2.487346     1.751599     1.426345
 H     3.124476     3.138444    -3.196461
 H     1.599491     2.885769    -4.068045
 H     1.697357     2.548954    -2.329619
 H     2.742255     1.226274    -5.752634
 H     4.213760     1.787407    -4.942682
 H     3.909959     0.052022    -5.104065
 C     5.549443    -2.519966     2.468034
 C     4.591159    -0.314582     3.018797
 C     5.560371    -3.502364     0.291704
 C     4.584664    -2.440443    -1.714087
 C     4.545592     3.580125     1.006941
 C     5.900170     1.911817    -0.301936
 C     2.405327     3.053092     1.941183
 C     1.350535     0.791042     1.701772
 C     5.900537    -3.589215     1.643022
 H     5.819048    -2.560837     3.521333
 H     3.521715    -0.116167     3.128994
 H     4.973679    -0.623089     3.996935
 H     5.060422     0.637562     2.757489
 H     5.844466    -4.312183    -0.377236
 H     3.508737    -2.447842    -1.915829
 H     5.003240    -3.347271    -2.162659
 H     5.011692    -1.581928    -2.240859
 C     3.423978     3.985393     1.742528
 H     5.355242     4.289151     0.838887
 H     6.421024     1.059634     0.153806
 H     5.648968     1.625704    -1.330528
 H     6.608163     2.745927    -0.349081
 H     1.524937     3.336423     2.516560
 H     1.608603    -0.239363     1.418603
 H     1.095325     0.769921     2.768226
 H     0.435739     1.078572     1.166228
 C     6.608134    -4.802162     2.194849
 C     3.339225     5.378489     2.322879
 H     7.237882    -5.279721     1.436745
 H     7.238413    -4.543500     3.052177
 H     5.885413    -5.554782     2.538495
 H     3.684743     6.133618     1.606991
 H     2.312912     5.629979     2.610084
 H     3.964941     5.477554     3.220313
  138
4(1), -2586.013609 a.u.
 B     3.027157    -0.101550    -0.346527
 C     2.119883     1.043866     0.313020
 C     1.434926     2.019013     0.630844
 C     4.181968    -0.812822     0.644280
 C     3.635730     0.728154    -1.652956
 C     0.940559     3.302212     1.047930
 C     5.260207    -1.539311     0.049775
 C     6.231460    -2.166587     0.840811
 H     7.040053    -2.699573     0.341669
 C     6.200254    -2.141970     2.234673
 C     5.126337    -1.479561     2.823418
 H     5.050005    -1.460553     3.910329
 C     4.135006    -0.835038     2.067401
 C     5.440511    -1.685796    -1.449833
 H     5.807752    -0.763466    -1.911472
 H     4.507150    -1.947420    -1.951159
 H     6.168466    -2.477549    -1.662661
 C     3.026256    -0.187554     2.874047
 H     3.159190    -0.397712     3.941835
 H     2.041491    -0.576502     2.586974
 H     2.989693     0.897865     2.745651
 C     7.282254    -2.794892     3.062870
 H     6.918576    -3.059928     4.062381
 H     8.144734    -2.127328     3.198882
 H     7.657444    -3.708702     2.587114
 C     4.647340     1.711946    -1.453297
 C     5.147936     2.459572    -2.526149
 H     5.925308     3.198082    -2.331441
 C     4.678316     2.299021    -3.830697
 C     3.139438     0.597087    -2.975341
 C     5.242945     2.007564    -0.089563
 H     5.900936     1.201815     0.253765
 H     4.471386     2.129996     0.676679
 H     5.833057     2.930609    -0.123339
 C     3.661655     1.366995    -4.025844
 H     3.256096     1.231226    -5.028208
 C     5.252731     3.097922    -4.977898
 H     5.432478     4.141687    -4.692771
 H     4.579786     3.096877    -5.842813
 H     6.215600     2.688341    -5.314139
 C     2.040414    -0.378389    -3.346217
 H     1.681607    -0.186191    -4.364321
 H     1.177879    -0.303739    -2.674877
 H     2.382515    -1.417745    -3.304804
 C     1.712526     4.088585     1.931263
 H     2.667536     3.704990     2.277264
 C     1.267856     5.342544     2.343667
 H     1.882230     5.932656     3.018954
 C     0.045401     5.845103     1.888695
 H    -0.297369     6.825283     2.209030
 C    -0.726844     5.079997     1.011871
 H    -1.674626     5.462102     0.641242
 C    -0.288198     3.823326     0.594557
 B     2.070017    -1.524468    -0.510179
 C     0.654688    -3.165978     0.403791
 C     1.335816    -3.699943    -0.904702
 C     1.370385    -3.616083     1.684214
 H     2.440477    -3.393721     1.646036
 H     1.238633    -4.689454     1.855964
 H     0.946589    -3.084466     2.543051
 C    -0.839902    -3.441015     0.511288
 H    -1.224684    -3.040876     1.454184
 H    -1.029079    -4.520847     0.511105
 H    -1.408051    -2.996435    -0.308654
 C     2.012266    -5.064361    -0.763210
 H     2.471700    -5.341624    -1.717262
 H     1.285077    -5.841382    -0.498543
 H     2.799412    -5.043430    -0.006588
 C     0.400788    -3.703363    -2.123161
 H    -0.098580    -2.738060    -2.250294
 H    -0.363154    -4.484760    -2.046667
 H     0.996026    -3.892033    -3.021763
Li     0.150245    -0.027667     0.831346
 O     2.361789    -2.710672    -1.146592
 O     0.885120    -1.717001     0.279068
 O    -1.631183     0.126669     1.794441
 B    -2.970863     0.044433     1.364349
 C    -1.650707     0.394195     3.266012
 B    -3.624377    -0.254164    -0.199610
 O    -3.825810     0.445379     2.359193
 C    -3.071392     1.028366     3.459696
 C    -0.496425     1.316699     3.636779
 C    -1.476610    -0.963857     3.954110
 C    -4.255329    -1.577673    -0.747645
 C    -3.663934     1.140829    -0.958728
 C    -3.103931     2.549305     3.263089
 C    -3.767330     0.652855     4.767888
 H    -0.558804     1.568060     4.702135
 H     0.465849     0.821184     3.477657
 H    -0.502080     2.243137     3.063275
 H    -0.536783    -1.419588     3.626685
 H    -1.428519    -0.847014     5.041423
 H    -2.292573    -1.652380     3.718428
 C    -4.555677    -1.774098    -2.139105
 C    -4.588540    -2.657496     0.136031
 C    -4.821621     1.955559    -0.859068
 C    -2.548184     1.642930    -1.657697
 H    -4.148282     2.872580     3.213621
 H    -2.621533     3.072998     4.094596
 H    -2.611243     2.850846     2.334546
 H    -3.198610     1.016971     5.630993
 H    -4.757593     1.117850     4.797095
 H    -3.899424    -0.427100     4.866210
 C    -5.113437    -2.978287    -2.578697
 C    -4.299016    -0.742711    -3.219657
 C    -5.163683    -3.832868    -0.350512
 C    -4.388959    -2.589858     1.635202
 C    -4.834323     3.217888    -1.456656
 C    -6.048230     1.468400    -0.114889
 C    -2.596695     2.911673    -2.250961
 C    -1.295040     0.809746    -1.831404
 C    -5.425402    -4.023397    -1.708327
 H    -5.320613    -3.101118    -3.639551
 H    -3.246009    -0.456070    -3.281258
 H    -4.586921    -1.146642    -4.195247
 H    -4.866973     0.176714    -3.055338
 H    -5.418501    -4.624387     0.351160
 H    -3.336193    -2.441577     1.896010
 H    -4.707438    -3.526581     2.103494
 H    -4.953826    -1.774461     2.094418
 C    -3.732795     3.717937    -2.163282
 H    -5.730620     3.830323    -1.369661
 H    -6.452103     0.550618    -0.561220
 H    -5.818243     1.241013     0.933237
 H    -6.842957     2.221482    -0.128112
 H    -1.725889     3.272647    -2.796777
 H    -1.369800    -0.159761    -1.320047
 H    -1.105472     0.584420    -2.888357
 H    -0.397945     1.325188    -1.465402
 C    -6.007496    -5.318034    -2.218748
 C    -3.786216     5.072230    -2.832077
 H    -6.633371    -5.803044    -1.462310
 H    -6.613664    -5.158917    -3.116745
 H    -5.211573    -6.026466    -2.485894
 H    -2.785388     5.501409    -2.948200
 H    -4.229744     5.004848    -3.834805
 H    -4.395065     5.779804    -2.258126
 H    -0.894789     3.248286    -0.096748
  138
TS_4(1)-7(1), -2585.975288 a.u.
 B    -3.037316    -0.021789     0.601795
 C    -2.310635     0.971479    -0.240355
 C    -1.543845     1.769064    -0.918519
 C    -4.633305    -0.282609     0.403952
 C    -2.338964    -0.276236     2.056072
 C    -1.541853     3.238188    -0.844661
 C    -5.262617    -1.482967     0.840009
 C    -6.650248    -1.648302     0.748761
 H    -7.089028    -2.582639     1.096797
 C    -7.485402    -0.661828     0.227978
 C    -6.877047     0.509662    -0.217549
 H    -7.499467     1.298944    -0.636813
 C    -5.492134     0.715557    -0.145376
 C    -4.490756    -2.664742     1.384468
 H    -3.834139    -2.389930     2.213210
 H    -3.864225    -3.118463     0.607267
 H    -5.175564    -3.442606     1.739175
 C    -5.000594     2.043152    -0.687273
 H    -5.849201     2.703756    -0.897678
 H    -4.439144     1.919481    -1.618947
 H    -4.338131     2.563321     0.009414
 C    -8.984584    -0.842394     0.175737
 H    -9.427831    -0.284071    -0.656771
 H    -9.465001    -0.483796     1.096890
 H    -9.258671    -1.897337     0.059891
 C    -2.629966     0.683957     3.067740
 C    -2.074658     0.571833     4.347436
 H    -2.324293     1.324360     5.094654
 C    -1.222489    -0.478090     4.698713
 C    -1.465238    -1.333695     2.414991
 C    -3.540701     1.865257     2.805141
 H    -4.512780     1.547755     2.414592
 H    -3.109038     2.552038     2.066941
 H    -3.714067     2.434172     3.725125
 C    -0.934466    -1.419321     3.712620
 H    -0.278841    -2.254930     3.955754
 C    -0.671903    -0.607289     6.100391
 H    -0.460117     0.373839     6.541247
 H     0.254939    -1.191582     6.116005
 H    -1.385237    -1.111134     6.767311
 C    -1.031737    -2.417154     1.448502
 H    -0.748723    -3.327381     1.990070
 H    -0.165872    -2.115149     0.847626
 H    -1.822594    -2.681181     0.744879
 C    -1.975445     4.016078    -1.937658
 H    -2.345911     3.511022    -2.826559
 C    -1.949717     5.409398    -1.887647
 H    -2.306063     5.981784    -2.741341
 C    -1.467266     6.071624    -0.755213
 H    -1.440170     7.157423    -0.720934
 C    -1.026531     5.316458     0.334091
 H    -0.659683     5.814813     1.228852
 C    -1.068264     3.921422     0.295488
 H    -0.743585     3.345330     1.157651
 B    -2.206746    -0.715025    -1.047840
 C    -0.972349    -1.825755    -2.708545
 C    -2.510758    -2.175248    -2.821000
 C    -0.483012    -0.868198    -3.798767
 H    -1.065668     0.059258    -3.809391
 H    -0.540232    -1.323243    -4.792523
 H     0.568079    -0.621294    -3.615219
 C    -0.040420    -3.032425    -2.617330
 H     0.994223    -2.702567    -2.485816
 H    -0.090629    -3.626894    -3.537139
 H    -0.291148    -3.676742    -1.772845
 C    -3.124419    -1.955966    -4.206671
 H    -4.195697    -2.172970    -4.158473
 H    -2.674958    -2.624530    -4.950154
 H    -3.008705    -0.923437    -4.544138
 C    -2.868934    -3.583572    -2.324304
 H    -2.471656    -3.773820    -1.323408
 H    -2.492530    -4.358068    -3.001170
 H    -3.958346    -3.667831    -2.272031
Li     0.158840     0.617983    -1.325324
 O    -3.130572    -1.239137    -1.910056
 O    -0.896230    -1.091835    -1.432376
 O     2.076447     1.160426    -1.728091
 B     3.250102     0.592503    -1.203246
 C     2.484378     2.240784    -2.680382
 B     3.439558    -0.598365     0.015440
 O     4.362569     1.268638    -1.632854
 C     3.954100     2.538557    -2.215795
 C     1.522886     3.413496    -2.548565
 C     2.406149     1.647691    -4.089945
 C     3.459090    -2.149239    -0.165491
 C     3.772422     0.160337     1.367370
 C     4.046476     3.584077    -1.095749
 C     4.929298     2.886058    -3.339712
 H     1.863907     4.243107    -3.179235
 H     0.520442     3.133473    -2.881898
 H     1.437997     3.773275    -1.522029
 H     1.379288     1.340588    -4.305646
 H     2.690754     2.393744    -4.838582
 H     3.061505     0.779101    -4.204243
 C     3.226439    -3.055349     0.920123
 C     3.730490    -2.726694    -1.447101
 C     5.120125     0.248964     1.800152
 C     2.784471     0.852515     2.099830
 H     5.065849     3.583365    -0.698400
 H     3.818375     4.589693    -1.463103
 H     3.367620     3.351898    -0.269719
 H     4.626734     3.807508    -3.849918
 H     5.925209     3.047001    -2.915503
 H     5.003126     2.084231    -4.077871
 C     3.242981    -4.435740     0.697569
 C     2.944171    -2.608894     2.340789
 C     3.766290    -4.112401    -1.612883
 C     4.031758    -1.889476    -2.674792
 C     5.433239     0.978616     2.949969
 C     6.233569    -0.414183     1.014796
 C     3.131723     1.561160     3.255857
 C     1.337662     0.846958     1.653329
 C     3.512097    -4.989427    -0.555307
 H     3.049996    -5.102690     1.535225
 H     2.091897    -1.927104     2.408100
 H     2.721106    -3.478005     2.967854
 H     3.799406    -2.087786     2.780545
 H     3.999314    -4.521996    -2.593813
 H     3.169264    -1.279067    -2.969539
 H     4.273396    -2.533975    -3.526193
 H     4.873576    -1.207365    -2.525118
 C     4.452249     1.634457     3.703233
 H     6.473208     1.035328     3.268476
 H     6.083302    -1.496883     0.926591
 H     6.292533    -0.011195    -0.004803
 H     7.205219    -0.249347     1.491958
 H     2.347528     2.063691     3.819999
 H     1.119208     1.700426     0.996785
 H     1.079559    -0.071681     1.111661
 H     0.644562     0.908670     2.497232
 C     3.509117    -6.483994    -0.763780
 C     4.810335     2.375371     4.970656
 H     3.826277    -7.015393     0.139742
 H     2.501560    -6.843274    -1.013852
 H     4.171758    -6.776801    -1.585001
 H     5.786998     2.865551     4.887564
 H     4.065612     3.141775     5.210447
 H     4.863838     1.693247     5.830153
  138
7(1), -2586.025055 a.u.
 B    -3.740324    -0.084627     0.156113
 C    -2.198389    -0.227235    -0.124278
 C    -1.301552     0.748267    -0.542369
 C    -4.694924    -1.323317    -0.189177
 C    -4.348783     1.202467     0.870073
 C    -1.712687     2.099781    -0.940262
 C    -5.403416    -2.004342     0.838444
 C    -6.217331    -3.100376     0.535733
 H    -6.738680    -3.605646     1.347880
 C    -6.378870    -3.568733    -0.770118
 C    -5.671696    -2.913599    -1.777713
 H    -5.769535    -3.261090    -2.805611
 C    -4.836653    -1.820434    -1.511795
 C    -5.253003    -1.627254     2.298008
 H    -5.452722    -0.566964     2.475026
 H    -4.232787    -1.831576     2.648213
 H    -5.936335    -2.211302     2.924020
 C    -4.145663    -1.174983    -2.696910
 H    -4.172999    -1.835763    -3.570786
 H    -3.102048    -0.933208    -2.478009
 H    -4.637947    -0.237051    -2.986800
 C    -7.298829    -4.727301    -1.078572
 H    -7.037013    -5.205423    -2.029042
 H    -8.344643    -4.399255    -1.156927
 H    -7.261124    -5.491605    -0.293522
 C    -5.473033     1.896627     0.345245
 C    -6.003405     3.003563     1.017464
 H    -6.854556     3.523875     0.580870
 C    -5.481853     3.455852     2.229351
 C    -3.805711     1.678299     2.096594
 C    -6.108178     1.520811    -0.977091
 H    -6.373667     0.461071    -1.020415
 H    -5.424784     1.724664    -1.810882
 H    -7.017234     2.106133    -1.151869
 C    -4.383024     2.771383     2.751561
 H    -3.956949     3.099955     3.698817
 C    -6.100102     4.621360     2.965482
 H    -6.639715     5.285756     2.281760
 H    -5.340658     5.216033     3.486160
 H    -6.819216     4.281473     3.723918
 C    -2.604244     1.038846     2.768966
 H    -2.537594     1.360346     3.814783
 H    -1.672001     1.322845     2.268927
 H    -2.644374    -0.054688     2.758769
 C    -2.576301     2.339744    -2.033066
 H    -3.011729     1.492048    -2.553850
 C    -2.857453     3.635005    -2.472058
 H    -3.522338     3.779435    -3.321533
 C    -2.307688     4.740563    -1.821814
 H    -2.536074     5.749307    -2.155739
 C    -1.448163     4.527911    -0.737858
 H    -1.007306     5.377323    -0.220023
 C    -1.134125     3.235806    -0.325891
 H    -0.439585     3.089682     0.498835
 B    -1.520662    -1.587688     0.148693
 C     0.107033    -3.256669     0.039171
 C    -1.057390    -3.679785     1.010681
 C    -0.019613    -3.873468    -1.360913
 H    -1.023176    -3.724602    -1.770960
 H     0.195278    -4.947114    -1.348130
 H     0.699508    -3.391877    -2.032495
 C     1.514292    -3.476142     0.587176
 H     2.263294    -3.152383    -0.142164
 H     1.686089    -4.540484     0.785498
 H     1.683296    -2.922838     1.513683
 C    -1.622097    -5.080062     0.771113
 H    -2.443775    -5.263005     1.470456
 H    -0.856830    -5.847862     0.935658
 H    -2.018173    -5.186328    -0.241048
 C    -0.704449    -3.502894     2.495180
 H    -0.298744    -2.505599     2.693360
 H     0.022473    -4.249219     2.833313
 H    -1.617054    -3.618495     3.087956
Li     0.574080    -0.127377    -0.740778
 O    -2.086342    -2.713503     0.701951
 O    -0.139244    -1.824725    -0.106403
 O     2.217799     0.250522    -1.768793
 B     3.566515     0.360932    -1.401166
 C     2.099999     0.629528    -3.205460
 B     4.248635     0.098593     0.149081
 O     4.304351     0.929563    -2.409115
 C     3.401925     1.481856    -3.413936
 C     0.797361     1.391436    -3.421586
 C     2.086111    -0.681439    -3.998698
 C     4.975149    -1.179399     0.673538
 C     4.102093     1.474042     0.928165
 C     3.222478     2.967903    -3.078346
 C     4.058319     1.325856    -4.784430
 H     0.747738     1.749266    -4.456932
 H    -0.065381     0.740750    -3.250664
 H     0.695657     2.246476    -2.751839
 H     1.250609    -1.302725    -3.659166
 H     1.946523    -0.489257    -5.067322
 H     3.011834    -1.248843    -3.868352
 C     5.427784    -1.321135     2.028675
 C     5.238826    -2.278701    -0.210032
 C     5.115738     2.459915     0.805726
 C     2.940912     1.790882     1.661220
 H     4.205650     3.448516    -3.070299
 H     2.597584     3.474156    -3.820822
 H     2.770473     3.107299    -2.091985
 H     3.390786     1.680591    -5.577833
 H     4.972986     1.925972    -4.819450
 H     4.327312     0.287712    -4.992244
 C     6.076182    -2.490681     2.437548
 C     5.248429    -0.262364     3.097496
 C     5.898913    -3.421226     0.243880
 C     4.849855    -2.272211    -1.674956
 C     4.949555     3.704933     1.415027
 C     6.389379     2.159471     0.042036
 C     2.808173     3.050083     2.261625
 C     1.825217     0.779748     1.835697
 C     6.321773    -3.554312     1.568596
 H     6.406495    -2.571833     3.470917
 H     4.195878    -0.025218     3.275585
 H     5.675557    -0.611130     4.043043
 H     5.737270     0.679428     2.834195
 H     6.093607    -4.232221    -0.454978
 H     3.766342    -2.177473    -1.809001
 H     5.152696    -3.209326    -2.153048
 H     5.320102    -1.451758    -2.224843
 C     3.798301     4.026111     2.146388
 H     5.742283     4.445883     1.320748
 H     6.946181     1.329726     0.497626
 H     6.177221     1.873160    -0.995215
 H     7.053476     3.029963     0.020608
 H     1.909704     3.267546     2.837793
 H     0.934656     1.041981     1.243705
 H     2.137259    -0.234322     1.554520
 H     1.487729     0.729320     2.878371
 C     7.002042    -4.813223     2.046496
 C     3.633834     5.390740     2.774475
 H     7.646277    -4.618641     2.910048
 H     6.262423    -5.565050     2.353880
 H     7.611961    -5.264343     1.256445
 H     3.362308     6.145695     2.024333
 H     2.846316     5.388747     3.535301
 H     4.562076     5.729567     3.249363
  138
TS_7(1)-5a(1), -2585.999535 a.u.
 B     3.526476     0.478990     0.343949
 C     2.218321     0.160398    -0.448751
 C     1.600190    -0.936745    -0.986213
 C     4.711340    -0.574165     0.403416
 C     3.668338     1.908850     1.029908
 C     1.922523    -2.356083    -0.744270
 C     5.164761    -1.072192     1.655058
 C     6.194707    -2.014317     1.708617
 H     6.518250    -2.386861     2.679793
 C     6.827007    -2.484799     0.553396
 C     6.388970    -1.984475    -0.672180
 H     6.874853    -2.323065    -1.586723
 C     5.341689    -1.058818    -0.768067
 C     4.529888    -0.634708     2.960682
 H     3.470173    -0.920566     3.009921
 H     4.574104     0.450720     3.096348
 H     5.030740    -1.103441     3.814587
 C     4.941534    -0.607832    -2.159937
 H     5.819950    -0.551078    -2.814291
 H     4.440975     0.362690    -2.182638
 H     4.245542    -1.325993    -2.612127
 C     7.930774    -3.513707     0.634235
 H     8.566075    -3.354106     1.513320
 H     8.570375    -3.486799    -0.254824
 H     7.523590    -4.531381     0.711504
 C     2.631546     2.442973     1.844790
 C     2.760682     3.707415     2.428763
 H     1.959634     4.076539     3.067781
 C     3.884031     4.508259     2.216108
 C     4.822261     2.719217     0.831993
 C     1.366986     1.664941     2.145356
 H     1.581378     0.663239     2.534417
 H     0.761514     1.534245     1.243178
 H     0.759399     2.187475     2.892881
 C     4.899885     3.991791     1.410779
 H     5.788942     4.594633     1.232100
 C     3.987215     5.890571     2.816942
 H     5.027298     6.156069     3.037098
 H     3.412765     5.967856     3.746753
 H     3.597347     6.654685     2.130147
 C     6.001479     2.280035    -0.015538
 H     6.726950     3.095279    -0.108424
 H     5.699705     1.992766    -1.028333
 H     6.516506     1.417793     0.418284
 C     2.152729    -3.232010    -1.825717
 H     2.115221    -2.832794    -2.837476
 C     2.449083    -4.577940    -1.615501
 H     2.648151    -5.224540    -2.467462
 C     2.482051    -5.100555    -0.319158
 H     2.699266    -6.152849    -0.155604
 C     2.235891    -4.252767     0.763883
 H     2.267172    -4.644617     1.778257
 C     1.970426    -2.898926     0.555854
 H     1.801859    -2.241288     1.404659
 B     1.396277     0.826582    -1.547405
 C    -0.297238     2.078586    -2.639645
 C     1.141195     2.519298    -3.106491
 C    -0.998535     1.186696    -3.674185
 H    -0.349604     0.361062    -3.988011
 H    -1.287433     1.748632    -4.568765
 H    -1.914751     0.772526    -3.238046
 C    -1.220826     3.221991    -2.223435
 H    -2.192914     2.831232    -1.906997
 H    -1.389570     3.907901    -3.062704
 H    -0.798745     3.788452    -1.390681
 C     1.290872     2.728655    -4.615616
 H     2.322524     3.020226    -4.838317
 H     0.629503     3.525742    -4.976497
 H     1.077110     1.813425    -5.173306
 C     1.651450     3.766846    -2.361551
 H     1.556491     3.652318    -1.277322
 H     1.119733     4.675219    -2.666631
 H     2.714134     3.896789    -2.588823
 O     1.953005     1.407902    -2.713466
 O    -0.006025     1.266425    -1.466527
Li    -0.527047    -0.570741    -1.281554
 O    -2.262217    -1.581017    -1.290459
 B    -3.473554    -1.232371    -0.670873
 C    -2.515453    -2.778439    -2.145455
 B    -3.782153    -0.005679     0.486861
 O    -4.449111    -2.156479    -0.939486
 C    -3.840325    -3.345025    -1.520086
 C    -1.315489    -3.711724    -2.054750
 C    -2.685333    -2.269615    -3.579682
 C    -4.166895     1.482943     0.208598
 C    -3.793340    -0.675575     1.924938
 C    -3.607243    -4.325157    -0.361894
 C    -4.821629    -3.945446    -2.525972
 H    -1.518102    -4.634372    -2.611163
 H    -0.428390    -3.249521    -2.495171
 H    -1.070476    -3.977476    -1.024992
 H    -1.779761    -1.743037    -3.895103
 H    -2.843050    -3.104169    -4.270230
 H    -3.531449    -1.582497    -3.670798
 C    -3.930874     2.526322     1.159962
 C    -4.798776     1.853446    -1.020405
 C    -5.037737    -0.937664     2.553964
 C    -2.615000    -1.128366     2.558619
 H    -4.563139    -4.511662     0.136661
 H    -3.209354    -5.281723    -0.715633
 H    -2.918414    -3.914927     0.382821
 H    -4.381873    -4.812630    -3.031566
 H    -5.719308    -4.281917    -1.998057
 H    -5.127293    -3.217436    -3.280774
 C    -4.297543     3.842566     0.864283
 C    -3.267569     2.296887     2.503400
 C    -5.180795     3.175858    -1.254846
 C    -5.119617     0.849336    -2.109078
 C    -5.069302    -1.596910     3.786079
 C    -6.344686    -0.546096     1.894171
 C    -2.683371    -1.769385     3.800490
 C    -1.257324    -0.935306     1.915102
 C    -4.928562     4.193026    -0.330683
 H    -4.091529     4.620161     1.596942
 H    -2.297266     1.800553     2.409899
 H    -3.099379     3.253938     3.007338
 H    -3.881283     1.673619     3.160065
 H    -5.684099     3.422332    -2.187764
 H    -4.206631     0.412773    -2.532491
 H    -5.652030     1.336314    -2.932354
 H    -5.739211     0.020544    -1.755221
 C    -3.902426    -2.011819     4.436910
 H    -6.034150    -1.790374     4.252519
 H    -6.402220     0.532417     1.707907
 H    -6.466420    -1.049068     0.925704
 H    -7.199388    -0.824908     2.519142
 H    -1.759037    -2.087230     4.280696
 H    -1.014081    -1.759685     1.231020
 H    -1.192585     0.001132     1.347900
 H    -0.460576    -0.904236     2.664884
 C    -5.301709     5.624921    -0.626176
 C    -3.960831    -2.678163     5.791792
 H    -5.476710     6.192266     0.293853
 H    -4.497495     6.133659    -1.174815
 H    -6.204135     5.685813    -1.243951
 H    -4.851702    -3.308392     5.891141
 H    -3.080470    -3.305367     5.968671
 H    -3.998914    -1.935626     6.600557
  138
5a(1), -2586.021920 a.u.
 B    -3.892039     0.544647    -0.725100
 C    -2.753873    -0.311195    -0.855740
 C    -1.686313    -1.142041    -0.805973
 C    -5.366504     0.218542    -1.275830
 C    -3.551201     1.849823     0.172043
 C    -0.709019    -1.223069    -1.936871
 C    -6.304047     1.242034    -1.604059
 C    -7.589738     0.923044    -2.061834
 H    -8.274743     1.735849    -2.300870
 C    -8.022400    -0.391978    -2.222987
 C    -7.113092    -1.399954    -1.904712
 H    -7.418477    -2.440487    -2.012474
 C    -5.818774    -1.124167    -1.447785
 C    -5.989036     2.722463    -1.501449
 H    -5.102494     2.994715    -2.082554
 H    -5.800280     3.039043    -0.471258
 H    -6.827465     3.314937    -1.885067
 C    -4.943245    -2.320293    -1.148341
 H    -5.522158    -3.248679    -1.224537
 H    -4.501427    -2.264973    -0.149622
 H    -4.105666    -2.392046    -1.853004
 C    -9.403824    -0.711703    -2.745642
 H   -10.105103     0.108475    -2.553791
 H    -9.810428    -1.618252    -2.281390
 H    -9.396321    -0.883764    -3.831472
 C    -2.833609     2.970975    -0.301843
 C    -2.532815     4.043551     0.555037
 H    -1.994915     4.904003     0.155405
 C    -2.923903     4.051684     1.894072
 C    -3.950215     1.859203     1.536306
 C    -2.405400     3.097326    -1.751676
 H    -2.819460     2.290249    -2.359448
 H    -1.312249     3.063896    -1.858057
 H    -2.731839     4.056403    -2.175760
 C    -3.634845     2.940050     2.365930
 H    -3.963989     2.923534     3.405233
 C    -2.636494     5.233896     2.792541
 H    -3.508507     5.897282     2.877071
 H    -1.806540     5.837786     2.408566
 H    -2.379142     4.915905     3.810269
 C    -4.742244     0.703344     2.110493
 H    -4.903807     0.829127     3.188066
 H    -4.231590    -0.249868     1.935962
 H    -5.724529     0.618838     1.629702
 C    -0.040481    -2.425986    -2.264375
 H    -0.255476    -3.325323    -1.688801
 C     0.782908    -2.523386    -3.397331
 H     1.222884    -3.483330    -3.658909
 C     0.989984    -1.417456    -4.218342
 H     1.614751    -1.494704    -5.104014
 C     0.349341    -0.210876    -3.899979
 H     0.488737     0.658457    -4.538696
 C    -0.477276    -0.115657    -2.785920
 H    -1.006585     0.804980    -2.566272
 B    -1.516397    -1.993547     0.455995
 C    -0.494237    -3.415236     2.018090
 C    -1.875651    -2.884734     2.553972
 C    -0.575395    -4.829623     1.430468
 H    -1.400385    -4.918322     0.717358
 H    -0.713763    -5.580010     2.215515
 H     0.357883    -5.060647     0.904675
 C     0.654008    -3.313528     3.016932
 H     1.566460    -3.746040     2.593924
 H     0.416606    -3.877272     3.926308
 H     0.860143    -2.276834     3.292436
 C    -2.799717    -3.963669     3.118685
 H    -3.739996    -3.501898     3.434786
 H    -2.350240    -4.450896     3.991970
 H    -3.036548    -4.725079     2.372189
 C    -1.732246    -1.732827     3.557476
 H    -1.076672    -0.947284     3.170979
 H    -1.338087    -2.078917     4.519393
 H    -2.718649    -1.292332     3.727094
 O    -2.484862    -2.341951     1.363438
 O    -0.248031    -2.504447     0.891572
Li     1.171374    -1.808814    -0.173344
 O     3.129897    -1.967083    -0.204361
 B     3.998511    -0.853452    -0.266541
 C     3.963222    -3.191545    -0.367147
 B     3.617198     0.765299     0.222743
 O     5.236201    -1.234945    -0.696646
 C     5.205718    -2.622884    -1.138993
 C     3.167259    -4.253519    -1.115908
 C     4.306443    -3.687224     1.040443
 C     2.597960     0.962941     1.406260
 C     4.348729     1.958390    -0.487401
 C     5.026986    -2.608729    -2.663040
 C     6.542942    -3.267750    -0.776269
 H     3.800644    -5.126464    -1.309817
 H     2.319778    -4.593705    -0.510091
 H     2.783879    -3.884777    -2.067324
 H     3.385902    -3.890688     1.593461
 H     4.883496    -4.616080     0.992531
 H     4.884347    -2.950862     1.603583
 C     1.432943     1.764847     1.221920
 C     2.784391     0.349070     2.672712
 C     5.027938     2.955364     0.276547
 C     4.425261     2.055425    -1.905057
 H     5.820258    -1.998572    -3.104995
 H     5.098927    -3.618764    -3.080052
 H     4.064407    -2.180927    -2.958798
 H     6.544784    -4.334569    -1.027274
 H     7.342132    -2.785253    -1.347116
 H     6.774666    -3.156532     0.285190
 C     0.508557     1.907606     2.259995
 C     1.139927     2.471421    -0.087000
 C     1.851292     0.540775     3.698963
 C     4.043649    -0.423730     3.009993
 C     5.762134     3.952102    -0.369869
 C     5.034072     2.966290     1.793519
 C     5.151073     3.085145    -2.511317
 C     3.650236     1.124518    -2.807180
 C     0.706592     1.320280     3.515855
 H    -0.386626     2.500769     2.087752
 H     1.083886     1.774944    -0.932765
 H     0.176818     2.984131    -0.029951
 H     1.911629     3.210582    -0.327234
 H     2.036988     0.087332     4.672406
 H     4.633817    -0.677686     2.123572
 H     3.817369    -1.351718     3.548346
 H     4.703153     0.168969     3.657765
 C     5.834526     4.043899    -1.763549
 H     6.295198     4.684114     0.234129
 H     4.030092     3.103946     2.206142
 H     5.429728     2.034324     2.213228
 H     5.663221     3.781414     2.164874
 H     5.179669     3.139837    -3.598101
 H     3.711020     0.080974    -2.482941
 H     2.584683     1.381867    -2.833182
 H     4.020929     1.169494    -3.836601
 C    -0.271139     1.564390     4.640969
 C     6.604908     5.157998    -2.430278
 H    -0.006767     2.474510     5.196553
 H    -1.287658     1.701910     4.258584
 H    -0.276916     0.736576     5.358494
 H     7.551369     5.356017    -1.914434
 H     6.829517     4.920663    -3.475251
 H     6.032002     6.094996    -2.422197
  138
TS_5a(1)-5(1), -2586.024162 a.u.
 B     3.169684     0.795591    -0.005320
 C     2.532213    -0.390100     0.490417
 C     2.019829    -1.564023     0.912795
 C     4.749984     1.022306     0.266092
 C     2.326988     1.887098    -0.845166
 C     1.594196    -1.851360     2.322874
 C     5.216373     2.214403     0.888260
 C     6.583519     2.427606     1.102209
 H     6.900608     3.352852     1.582355
 C     7.550176     1.494244     0.726025
 C     7.098390     0.314660     0.136638
 H     7.825147    -0.441613    -0.158839
 C     5.737673     0.064430    -0.089066
 C     4.272213     3.286224     1.392343
 H     3.639104     2.906136     2.204239
 H     3.603088     3.654407     0.609574
 H     4.831521     4.140682     1.789563
 C     5.382210    -1.269247    -0.705924
 H     6.267586    -1.742232    -1.148046
 H     4.616092    -1.173468    -1.478284
 H     4.973062    -1.961741     0.037602
 C     9.023896     1.762720     0.927231
 H     9.459740     2.292276     0.068094
 H     9.588521     0.831501     1.051784
 H     9.201572     2.385665     1.811690
 C     1.245222     2.623903    -0.301886
 C     0.575008     3.592054    -1.066060
 H    -0.235674     4.156292    -0.607262
 C     0.921834     3.856326    -2.391618
 C     2.667472     2.151017    -2.200853
 C     0.766027     2.406110     1.118069
 H     1.600270     2.281395     1.812141
 H     0.154734     1.496965     1.206918
 H     0.144670     3.241250     1.458553
 C     1.967301     3.109193    -2.942508
 H     2.256666     3.286618    -3.978155
 C     0.224565     4.932783    -3.192513
 H     0.818021     5.857017    -3.226738
 H    -0.748855     5.188274    -2.759308
 H     0.060212     4.621376    -4.231317
 C     3.786094     1.401100    -2.892598
 H     3.889223     1.723211    -3.935010
 H     3.602990     0.319749    -2.891244
 H     4.746797     1.553870    -2.390215
 C     1.539543    -3.175672     2.797743
 H     1.816532    -3.989993     2.129945
 C     1.184907    -3.461682     4.118109
 H     1.172963    -4.493843     4.461293
 C     0.862395    -2.427530     4.999102
 H     0.589956    -2.646042     6.028346
 C     0.917571    -1.103628     4.546260
 H     0.686825    -0.287544     5.227440
 C     1.283093    -0.820162     3.231954
 H     1.364332     0.206230     2.887706
 B     1.893870    -2.611720    -0.229071
 C     0.727457    -3.959623    -1.755345
 C     2.243713    -3.807964    -2.161709
 C     0.416796    -5.295949    -1.071361
 H     1.107964    -5.491709    -0.246008
 H     0.481895    -6.127305    -1.780438
 H    -0.601238    -5.276089    -0.669789
 C    -0.268590    -3.696193    -2.881330
 H    -1.295272    -3.791639    -2.513676
 H    -0.134335    -4.427943    -3.686249
 H    -0.151992    -2.696233    -3.303497
 C     2.950549    -5.116725    -2.512248
 H     3.996873    -4.907217    -2.754258
 H     2.488980    -5.591433    -3.385939
 H     2.935377    -5.823044    -1.678967
 C     2.475956    -2.771662    -3.269351
 H     2.000985    -1.814806    -3.030744
 H     2.099849    -3.120930    -4.236763
 H     3.550737    -2.592583    -3.362051
 O     2.844429    -3.277992    -0.951141
 O     0.595532    -2.911671    -0.734946
Li    -0.289813    -1.580566     0.377903
 O    -2.156347    -1.513882     0.992655
 B    -3.109905    -0.475233     1.082842
 C    -2.866764    -2.775422     1.361617
 B    -3.183063     0.989451     0.199538
 O    -4.218712    -0.899061     1.770327
 C    -3.994514    -2.236244     2.302460
 C    -1.888661    -3.734077     2.025288
 C    -3.398803    -3.360138     0.049090
 C    -3.591904     0.519690    -1.261477
 C    -3.080074     2.449134     0.716725
 C    -3.554984    -2.080822     3.764201
 C    -5.313668    -3.004343     2.228385
 H    -2.422425    -4.630105     2.363912
 H    -1.124514    -4.059226     1.313112
 H    -1.382320    -3.289115     2.882732
 H    -2.560825    -3.547699    -0.628139
 H    -3.912375    -4.311181     0.223106
 H    -4.088513    -2.674384    -0.451586
 C    -2.600978     0.120741    -2.182318
 C    -4.955826     0.353533    -1.618025
 C    -3.243087     3.590136    -0.140044
 C    -2.842502     2.713865     2.106971
 H    -4.313912    -1.502551     4.300391
 H    -3.457619    -3.054060     4.256205
 H    -2.599662    -1.554971     3.850800
 H    -5.179593    -4.044651     2.546424
 H    -6.042283    -2.538469     2.899178
 H    -5.731809    -2.996655     1.219471
 C    -2.968975    -0.408339    -3.427179
 C    -1.131262     0.306080    -1.866830
 C    -5.285906    -0.180954    -2.864880
 C    -6.056203     0.760616    -0.659211
 C    -3.198187     4.882171     0.390657
 C    -3.449522     3.497898    -1.637859
 C    -2.807087     4.023220     2.588026
 C    -2.625400     1.621387     3.133526
 C    -4.306389    -0.566816    -3.790856
 H    -2.188275    -0.695860    -4.130627
 H    -0.956436     0.497270    -0.799223
 H    -0.534318    -0.563247    -2.167718
 H    -0.700782     1.175587    -2.378534
 H    -6.337172    -0.299576    -3.124156
 H    -5.976675     0.228299     0.296339
 H    -7.045419     0.552080    -1.079960
 H    -6.012629     1.832985    -0.428729
 C    -2.983721     5.125912     1.748809
 H    -3.330781     5.729090    -0.279120
 H    -2.629564     2.966203    -2.128288
 H    -4.371405     2.974566    -1.905190
 H    -3.499072     4.502495    -2.069771
 H    -2.632397     4.191903     3.648445
 H    -3.514375     0.996951     3.257798
 H    -1.789866     0.964385     2.865753
 H    -2.386662     2.058618     4.108109
 C    -4.695533    -1.124611    -5.140650
 C    -2.908462     6.533203     2.286001
 H    -3.820955    -1.487580    -5.690419
 H    -5.402039    -1.958401    -5.044141
 H    -5.183612    -0.363044    -5.762703
 H    -3.502595     7.226216     1.681333
 H    -3.261942     6.587314     3.321123
 H    -1.872392     6.897702     2.276755
  138
5(1), -2586.040630 a.u.
Li    -0.295348    -0.526926    -0.375208
 B    -3.047224     0.609186     0.294681
 C    -2.546911    -0.688115    -0.135984
 C    -2.605670    -1.986271    -0.520263
 C    -2.949344     1.904477    -0.661966
 C    -3.681493     0.746056     1.774773
 C    -3.885699    -2.617856    -0.999814
 C    -2.325348     3.099682    -0.221684
 C    -2.222263     4.211264    -1.073125
 C    -2.761496     4.209569    -2.359469
 C    -3.404551     3.043289    -2.784967
 C    -3.499811     1.906198    -1.974191
 C    -1.788921     3.264675     1.187545
 C    -4.218206     0.700907    -2.545490
 C    -2.688418     5.431930    -3.246069
 C    -4.920002     1.431085     1.948259
 C    -5.493564     1.565508     3.217789
 C    -4.892404     1.050315     4.367404
 C    -3.095894     0.190022     2.944153
 C    -5.695206     2.023077     0.786432
 C    -3.693925     0.359635     4.200759
 C    -5.510449     1.246039     5.732436
 C    -1.821839    -0.627947     2.915114
 C    -5.132460    -2.207958    -0.498185
 C    -6.315819    -2.794180    -0.944965
 C    -6.283771    -3.802746    -1.912587
 C    -5.053250    -4.224078    -2.418575
 C    -3.869601    -3.642086    -1.960998
 B    -1.410721    -2.915364    -0.225410
 O    -0.127552    -2.410416     0.085458
 O    -1.430182    -4.283871    -0.118898
 C    -0.231945    -4.715645     0.571930
 C     0.780233    -3.549838     0.259601
 C     1.762276    -3.232822     1.383247
 C     1.521493    -3.737638    -1.067554
 C    -0.591324    -4.829867     2.060943
 C     0.173969    -6.084872     0.027529
 H    -1.722190     5.108335    -0.708636
 H    -3.844400     3.016867    -3.781490
 H    -2.578518     3.608017     1.868525
 H    -1.410710     2.331471     1.607939
 H    -0.983524     4.008445     1.215050
 H    -4.656788     0.938319    -3.521496
 H    -3.552264    -0.158602    -2.676514
 H    -5.023639     0.351645    -1.891846
 H    -1.849618     6.080069    -2.968371
 H    -2.571322     5.159094    -4.301592
 H    -3.603087     6.036127    -3.171742
 H    -6.444008     2.090173     3.308535
 H    -5.192730     2.894368     0.353747
 H    -5.829569     1.301476    -0.026353
 H    -6.691637     2.339350     1.114311
 H    -3.208139    -0.072242     5.075165
 H    -6.602666     1.157064     5.695900
 H    -5.136431     0.508339     6.451081
 H    -5.283590     2.241464     6.139250
 H    -1.411405    -0.743198     3.925506
 H    -2.000134    -1.630920     2.510258
 H    -1.053200    -0.174626     2.281794
 H    -5.159562    -1.427815     0.257157
 H    -7.267456    -2.465659    -0.533308
 H    -7.206913    -4.257228    -2.263550
 H    -5.012526    -5.009045    -3.170527
 H    -2.916665    -3.988226    -2.353621
 H     1.243706    -2.925815     2.294383
 H     2.376477    -4.111017     1.612899
 H     2.441280    -2.429383     1.081718
 H     2.044011    -2.811293    -1.318429
 H     2.263545    -4.539740    -1.000534
 H     0.827417    -3.972947    -1.880519
 H    -1.443463    -5.508271     2.163911
 H     0.241690    -5.228465     2.649626
 H    -0.882260    -3.861364     2.479459
 H     0.290934    -6.071260    -1.058433
 H     1.113473    -6.424344     0.478827
 H    -0.602816    -6.815938     0.272288
 O     1.283786     0.212110    -1.520603
 B     2.634213     0.567787    -1.349342
 C     0.938011     0.487800    -2.950700
 B     3.652917     0.492130     0.032808
 O     3.115932     1.224819    -2.452435
 C     2.008469     1.563141    -3.337544
 C    -0.500612     0.969992    -3.025138
 C     1.092956    -0.837316    -3.703534
 C     4.649456    -0.648564     0.435195
 C     3.563166     1.888559     0.777489
 C     1.590800     2.999404    -2.996589
 C     2.502915     1.485623    -4.780886
 H    -0.749071     1.249051    -4.055257
 H    -1.193864     0.174059    -2.733195
 H    -0.686587     1.832639    -2.385855
 H     0.442773    -1.592849    -3.252100
 H     0.795718    -0.724129    -4.750971
 H     2.120863    -1.209611    -3.677392
 C     5.116252    -0.821723     1.780981
 C     5.149901    -1.565389    -0.543796
 C     4.560865     2.870457     0.552904
 C     2.458948     2.227073     1.585975
 H     2.460465     3.654084    -3.109552
 H     0.798570     3.357342    -3.661386
 H     1.236153     3.083734    -1.965321
 H     1.681494     1.670137    -5.482407
 H     3.265654     2.253185    -4.945403
 H     2.946843     0.514034    -5.009482
 C     5.983244    -1.872175     2.095224
 C     4.718365     0.076560     2.935948
 C     6.041253    -2.579476    -0.185126
 C     4.796635    -1.469941    -2.013388
 C     4.443244     4.127218     1.152653
 C     5.743447     2.583011    -0.349605
 C     2.379156     3.489578     2.184066
 C     1.340223     1.233533     1.817288
 C     6.461708    -2.763724     1.132842
 H     6.308692    -1.990096     3.126827
 H     3.634902     0.141237     3.068332
 H     5.141333    -0.307031     3.869772
 H     5.079406     1.099687     2.799039
 H     6.420320    -3.245004    -0.957942
 H     3.729588    -1.649002    -2.185333
 H     5.344273    -2.224904    -2.586445
 H     5.027764    -0.490568    -2.440211
 C     3.364602     4.458054     1.981391
 H     5.218041     4.870090     0.968508
 H     6.325354     1.723378     0.004449
 H     5.415960     2.353058    -1.371783
 H     6.417791     3.443930    -0.402777
 H     1.526919     3.719391     2.821636
 H     1.684597     0.193377     1.758732
 H     0.875508     1.366295     2.799530
 H     0.540901     1.368940     1.075817
 C     7.389628    -3.892210     1.510296
 C     3.283703     5.810637     2.650257
 H     7.961299    -4.248427     0.647292
 H     8.097785    -3.585222     2.287792
 H     6.826984    -4.748103     1.907187
 H     2.255032     6.055408     2.935072
 H     3.891919     5.841775     3.564528
 H     3.651237     6.606236     1.992300
  138
TS_4(1)-4a(1), -2585.993142 a.u.
 B     3.288883     0.065962     0.173151
 C     2.181613     0.957797     0.910261
 C     1.391615     1.814447     1.307503
 C     3.006347    -1.599336     0.198786
 C     4.811948     0.441260     0.783675
 C     0.614747     2.867706     1.879888
 C     3.772363    -2.411717    -0.710017
 C     3.717011    -3.805718    -0.686349
 H     4.331390    -4.364500    -1.391261
 C     2.920346    -4.509904     0.223687
 C     2.148134    -3.747730     1.086251
 H     1.517125    -4.255186     1.815944
 C     2.163331    -2.333974     1.087220
 C     4.722232    -1.807915    -1.717965
 H     5.530628    -1.265436    -1.220076
 H     4.219232    -1.095635    -2.380681
 H     5.168983    -2.586333    -2.345991
 C     1.256948    -1.736236     2.156898
 H     0.278523    -2.230493     2.150585
 H     1.103712    -0.663779     2.058145
 H     1.679674    -1.902652     3.154944
 C     2.918750    -6.019865     0.265654
 H     2.130296    -6.401308     0.923479
 H     3.875412    -6.409456     0.637680
 H     2.766180    -6.452301    -0.731380
 C     5.097676     0.159300     2.155713
 C     6.348821     0.425558     2.724337
 H     6.503245     0.192120     3.777325
 C     7.399208     0.972681     1.991520
 C     5.888201     1.030023     0.053808
 C     4.082555    -0.445015     3.100994
 H     3.889669    -1.495511     2.860469
 H     3.126328     0.081942     3.065802
 H     4.449056    -0.406589     4.132983
 C     7.135591     1.266579     0.659381
 H     7.926233     1.711020     0.056186
 C     8.755869     1.217146     2.609845
 H     8.668668     1.622907     3.625155
 H     9.345437     1.923553     2.014812
 H     9.339065     0.288710     2.686004
 C     5.815098     1.500363    -1.387177
 H     6.825756     1.663915    -1.778326
 H     5.267424     2.442685    -1.472223
 H     5.316432     0.795735    -2.051627
 C    -0.684619     3.176005     1.425764
 H    -1.125173     2.586694     0.626348
 C    -1.402941     4.232905     1.983382
 H    -2.398021     4.455355     1.607602
 C    -0.847252     5.003410     3.007144
 H    -1.408457     5.827853     3.438859
 C     0.438309     4.707302     3.470074
 H     0.880802     5.301681     4.265466
 C     1.162768     3.655168     2.916863
 B     2.731326     0.744960    -1.328776
 C     1.323436     0.901334    -3.215822
 C     2.013868     2.279450    -2.927568
 C     2.003272     0.095480    -4.331053
 H     3.084578     0.034774    -4.179354
 H     1.816220     0.538856    -5.314774
 H     1.605277    -0.924744    -4.334325
 C    -0.174586     0.985071    -3.472567
 H    -0.578649    -0.013066    -3.668102
 H    -0.379016     1.602111    -4.355097
 H    -0.708829     1.417871    -2.624075
 C     2.679279     2.929522    -4.142031
 H     3.160017     3.863254    -3.833995
 H     1.940220     3.169289    -4.915911
 H     3.447293     2.286019    -4.577031
 C     1.098946     3.295094    -2.229085
 H     0.623898     2.867048    -1.342298
 H     0.321016     3.673934    -2.901347
 H     1.707839     4.141123    -1.896632
Li     0.667835    -0.785581    -0.586970
 O     3.043845     1.912421    -1.984552
 O     1.568870     0.179120    -1.963911
 O    -1.313902    -1.622786    -0.851283
 B    -2.678363    -1.257389    -0.856559
 C    -1.263157    -3.055357    -1.287918
 B    -3.590105    -0.068832     0.000341
 O    -3.426515    -2.183461    -1.542400
 C    -2.563795    -3.181287    -2.152208
 C    -1.319139    -3.896521    -0.010522
 C     0.037033    -3.299493    -2.045761
 C    -4.046430     1.347941    -0.491747
 C    -4.139265    -0.764096     1.317421
 C    -3.268037    -4.535819    -2.059370
 C    -2.377293    -2.799417    -3.626049
 H    -1.281564    -4.964729    -0.246590
 H    -0.456082    -3.666473     0.615403
 H    -2.230513    -3.696245     0.561071
 H     0.903659    -3.225459    -1.381061
 H     0.042092    -4.316429    -2.454890
 H     0.166279    -2.600875    -2.876007
 C    -4.506540     2.365958     0.409758
 C    -4.042693     1.680656    -1.884597
 C    -5.447191    -1.317773     1.307202
 C    -3.345744    -0.940980     2.472659
 H    -4.172023    -4.516655    -2.676455
 H    -2.622349    -5.339631    -2.431132
 H    -3.565099    -4.768546    -1.034956
 H    -1.804216    -3.561046    -4.164764
 H    -3.361040    -2.713905    -4.097701
 H    -1.865367    -1.839995    -3.737956
 C    -4.857388     3.629962    -0.075599
 C    -4.651198     2.171465     1.905933
 C    -4.422651     2.951538    -2.322165
 C    -3.713203     0.671108    -2.961942
 C    -5.920673    -2.002417     2.428874
 C    -6.335103    -1.200426     0.084781
 C    -3.856147    -1.631292     3.579344
 C    -1.965691    -0.331989     2.562926
 C    -4.814200     3.953297    -1.433291
 H    -5.192075     4.385941     0.631865
 H    -3.709581     1.892991     2.384381
 H    -4.990160     3.101879     2.372138
 H    -5.377478     1.390917     2.146856
 H    -4.420028     3.163839    -3.389325
 H    -2.710444     0.254992    -2.842575
 H    -3.755081     1.138240    -3.951131
 H    -4.409551    -0.172837    -2.958682
 C    -5.144153    -2.167813     3.582198
 H    -6.924227    -2.424487     2.400144
 H    -6.502336    -0.153848    -0.196702
 H    -5.884950    -1.700830    -0.781608
 H    -7.313270    -1.658656     0.263954
 H    -3.228284    -1.747616     4.461448
 H    -1.433536    -0.386016     1.606625
 H    -1.998983     0.728957     2.842650
 H    -1.350737    -0.838825     3.312367
 C    -5.171225     5.336582    -1.917816
 C    -5.692900    -2.888508     4.791679
 H    -5.525030     5.321107    -2.953952
 H    -5.949442     5.791224    -1.295399
 H    -4.297403     6.001152    -1.880608
 H    -6.378166    -2.246945     5.362047
 H    -6.256222    -3.784372     4.505598
 H    -4.891647    -3.195999     5.471840
 H     2.164163     3.429540     3.270305
  138
4a(1), -2586.001245 a.u.
 B    -3.022435    -0.618547    -0.267728
 C    -2.920729     0.864166    -0.840868
 C    -2.955219     2.063032    -1.096765
 C    -1.865601    -1.709745    -0.819981
 C    -4.561872    -1.183333    -0.611858
 C    -3.039413     3.448998    -1.418449
 C    -1.918463    -3.063448    -0.346766
 C    -1.163426    -4.082997    -0.944861
 H    -1.279110    -5.102132    -0.577283
 C    -0.296590    -3.841228    -2.012132
 C    -0.140097    -2.512575    -2.401036
 H     0.557076    -2.279902    -3.203886
 C    -0.880452    -1.459547    -1.829470
 C    -2.819455    -3.482988     0.795131
 H    -3.874466    -3.422193     0.513635
 H    -2.691268    -2.837001     1.670258
 H    -2.604675    -4.513197     1.101121
 C    -0.597914    -0.081986    -2.406961
 H     0.267509    -0.128864    -3.077224
 H    -0.397110     0.673380    -1.641497
 H    -1.447778     0.298835    -2.978284
 C     0.421734    -4.966105    -2.721077
 H     1.365746    -4.628163    -3.163311
 H    -0.191384    -5.370395    -3.537651
 H     0.641456    -5.798677    -2.042724
 C    -4.936344    -1.369607    -1.977569
 C    -6.204018    -1.848147    -2.330777
 H    -6.440160    -1.969608    -3.387560
 C    -7.172771    -2.167271    -1.380581
 C    -5.569884    -1.485464     0.347369
 C    -4.014939    -1.040217    -3.134982
 H    -3.135991    -1.692851    -3.165918
 H    -3.654377    -0.009056    -3.071683
 H    -4.542054    -1.153906    -4.088779
 C    -6.829144    -1.968893    -0.047212
 H    -7.566592    -2.189963     0.723648
 C    -8.523096    -2.714711    -1.781360
 H    -8.913475    -2.209875    -2.673328
 H    -9.258434    -2.594002    -0.977903
 H    -8.472105    -3.786963    -2.017717
 C    -5.401729    -1.293434     1.842220
 H    -6.233469    -1.761826     2.380954
 H    -5.376641    -0.235109     2.114196
 H    -4.476595    -1.734735     2.224686
 C    -1.888805     4.201690    -1.740505
 H    -0.921661     3.707401    -1.742587
 C    -1.985909     5.556827    -2.051915
 H    -1.087691     6.115836    -2.305190
 C    -3.227866     6.197987    -2.047805
 H    -3.300732     7.254442    -2.292226
 C    -4.375480     5.466032    -1.730063
 H    -5.347179     5.953928    -1.726169
 C    -4.287087     4.111097    -1.420050
 B    -2.600077    -0.055434     1.314812
 C    -1.222302     0.395459     3.179913
 C    -2.393652     1.433397     3.085437
 C    -1.490819    -0.715929     4.201969
 H    -2.475000    -1.168483     4.050329
 H    -1.439812    -0.332450     5.226273
 H    -0.735665    -1.501595     4.100425
 C     0.154962     1.004111     3.402112
 H     0.917004     0.218768     3.430902
 H     0.189061     1.531079     4.363126
 H     0.421178     1.708855     2.612529
 C    -3.149088     1.671558     4.394167
 H    -3.962762     2.381116     4.214078
 H    -2.490989     2.099682     5.159816
 H    -3.589685     0.750703     4.783248
 C    -1.973651     2.777584     2.472978
 H    -1.439493     2.641103     1.528911
 H    -1.343595     3.355435     3.158367
 H    -2.874617     3.358719     2.256332
Li    -0.085396    -1.118273     0.632198
 O    -3.287711     0.793164     2.152287
 O    -1.270592    -0.224878     1.845042
 O     1.903911    -1.602752     0.954019
 B     3.121822    -0.888865     0.924058
 C     2.217826    -2.941986     1.544147
 B     3.606343     0.485513    -0.006590
 O     4.057157    -1.493107     1.721274
 C     3.460837    -2.611116     2.438150
 C     2.549592    -3.867903     0.371359
 C     0.995294    -3.456675     2.293159
 C     3.028500     1.934203     0.204046
 C     4.786491     0.172784    -1.016315
 C     4.503565    -3.726392     2.525907
 C     3.106781    -2.122781     3.848065
 H     2.726409    -4.889525     0.723426
 H     1.707835    -3.884862    -0.324275
 H     3.438822    -3.530616    -0.168752
 H     0.175090    -3.656771     1.595291
 H     1.234300    -4.403146     2.791488
 H     0.648859    -2.753703     3.053251
 C     2.569705     2.698308    -0.913393
 C     2.907036     2.523443     1.491896
 C     6.057181     0.787442    -0.815954
 C     4.673235    -0.773582    -2.063703
 H     5.342455    -3.388910     3.142369
 H     4.079156    -4.622504     2.992947
 H     4.896050    -3.994421     1.543126
 H     2.722585    -2.939172     4.468417
 H     4.009824    -1.728086     4.323758
 H     2.360105    -1.324125     3.827941
 C     1.964436     3.939522    -0.710851
 C     2.689598     2.206130    -2.342151
 C     2.312968     3.782936     1.646382
 C     3.512878     1.894786     2.728538
 C     7.136863     0.442311    -1.630106
 C     6.302607     1.781324     0.302215
 C     5.777489    -1.081022    -2.869031
 C     3.351972    -1.418370    -2.418195
 C     1.814775     4.503177     0.562061
 H     1.602086     4.490885    -1.576386
 H     2.169373     1.255545    -2.497370
 H     2.249250     2.931004    -3.033869
 H     3.734326     2.054509    -2.630115
 H     2.244369     4.211965     2.644776
 H     3.581378     0.806006     2.670189
 H     2.943804     2.156366     3.626801
 H     4.537799     2.259510     2.880775
 C     7.022012    -0.487551    -2.670356
 H     8.101676     0.911883    -1.445314
 H     5.648166     2.655363     0.225024
 H     6.129678     1.331803     1.288112
 H     7.338712     2.134105     0.284254
 H     5.654923    -1.802746    -3.675239
 H     2.650935    -1.450359    -1.579545
 H     2.850291    -0.866173    -3.224133
 H     3.491390    -2.444939    -2.776032
 C     1.141404     5.842324     0.739068
 C     8.206906    -0.823609    -3.544694
 H     1.111328     6.140074     1.791961
 H     1.666353     6.628835     0.182163
 H     0.110693     5.815733     0.364395
 H     7.978232    -1.646673    -4.229269
 H     8.512078     0.038536    -4.151881
 H     9.077384    -1.116066    -2.944797
 H    -5.179371     3.542295    -1.176711
  138
TS_4a(1)-5(1), -2585.969500 a.u.
 B     3.279243    -0.506141     0.492857
 C     2.710332     0.768019     1.056393
 C     2.207752     1.923041     0.996449
 C     2.341500    -1.848945     0.575164
 C     4.891227    -0.711009     0.730853
 C     1.807932     3.216181     1.448665
 C     2.651983    -3.005300    -0.215417
 C     2.048521    -4.243791     0.030219
 H     2.348758    -5.098854    -0.574419
 C     1.099407    -4.426954     1.039367
 C     0.722071    -3.295949     1.759638
 H    -0.024480    -3.399540     2.544978
 C     1.305488    -2.031189     1.551747
 C     3.671037    -2.959550    -1.330720
 H     4.677179    -2.768145    -0.946433
 H     3.448792    -2.159955    -2.043749
 H     3.688996    -3.906895    -1.880856
 C     0.825737    -0.932621     2.489054
 H     0.134457    -1.347457     3.229426
 H     0.305483    -0.113422     1.978405
 H     1.656450    -0.465545     3.020899
 C     0.533548    -5.793372     1.348915
 H    -0.396642    -5.724258     1.923331
 H     1.240493    -6.387526     1.943266
 H     0.327296    -6.363628     0.435193
 C     5.314145    -1.049936     2.053252
 C     6.661560    -1.268356     2.354848
 H     6.935379    -1.525267     3.377654
 C     7.665103    -1.163717     1.389213
 C     5.921338    -0.589620    -0.237368
 C     4.341053    -1.165139     3.208269
 H     3.567040    -1.917452     3.024982
 H     3.830433    -0.212989     3.394259
 H     4.864856    -1.445234     4.128801
 C     7.266114    -0.820048     0.102790
 H     8.022246    -0.721679    -0.675585
 C     9.113898    -1.423929     1.731316
 H     9.429483    -0.850184     2.611895
 H     9.775052    -1.152883     0.901065
 H     9.290766    -2.483387     1.961692
 C     5.685348    -0.182826    -1.676801
 H     5.757848     0.902915    -1.795413
 H     4.693593    -0.459050    -2.028526
 H     6.431105    -0.646346    -2.334617
 C     0.451308     3.594810     1.555327
 H    -0.326337     2.880405     1.300016
 C     0.103810     4.870796     1.994189
 H    -0.947626     5.131381     2.080460
 C     1.087734     5.805531     2.326477
 H     0.810212     6.798753     2.669051
 C     2.434954     5.446350     2.213953
 H     3.212130     6.162633     2.469687
 C     2.795553     4.174330     1.781439
 B     2.612587     0.912585    -0.648825
 C     1.496062     1.193107    -2.729062
 C     2.595734     2.296371    -2.509399
 C     1.966480     0.086845    -3.683509
 H     2.947984    -0.294583    -3.393005
 H     2.026151     0.447318    -4.716009
 H     1.256135    -0.746054    -3.663680
 C     0.141381     1.728402    -3.184707
 H    -0.551173     0.898233    -3.360594
 H     0.240698     2.275594    -4.129511
 H    -0.302602     2.394457    -2.441870
 C     3.480232     2.565798    -3.731440
 H     4.208698     3.343348    -3.479544
 H     2.888463     2.922996    -4.582903
 H     4.035532     1.675718    -4.035192
 C     2.011598     3.630735    -2.013303
 H     1.316308     3.497147    -1.182813
 H     1.493869     4.164294    -2.818992
 H     2.833060     4.259581    -1.657236
Li     0.372743    -0.825937    -0.674001
 O     3.414398     1.715125    -1.489696
 O     1.359452     0.611437    -1.394978
 O    -1.573184    -1.465025    -1.130589
 B    -2.862185    -0.886557    -1.078466
 C    -1.735741    -2.748221    -1.887402
 B    -3.590873     0.200581     0.042140
 O    -3.691758    -1.462944    -2.004003
 C    -2.950918    -2.415992    -2.815447
 C    -2.052279    -3.822457    -0.843119
 C    -0.438636    -3.073322    -2.614584
 C    -3.491161     1.765070     0.042482
 C    -4.611576    -0.591233     0.966701
 C    -3.870932    -3.600112    -3.114343
 C    -2.565620    -1.714282    -4.123817
 H    -2.129912    -4.808994    -1.311532
 H    -1.246660    -3.855583    -0.106637
 H    -2.990954    -3.611852    -0.321607
 H     0.365130    -3.286419    -1.901507
 H    -0.571735    -3.973587    -3.225702
 H    -0.123989    -2.264422    -3.277275
 C    -3.527874     2.526598     1.251128
 C    -3.420202     2.491455    -1.184209
 C    -6.005099    -0.448202     0.714753
 C    -4.210435    -1.518129     1.956190
 H    -4.695004    -3.266741    -3.752771
 H    -3.329912    -4.391108    -3.646253
 H    -4.300845    -4.019469    -2.202547
 H    -2.086917    -2.407506    -4.823242
 H    -3.472132    -1.323595    -4.595927
 H    -1.886746    -0.873799    -3.953261
 C    -3.469205     3.922074     1.204038
 C    -3.600886     1.890267     2.625011
 C    -3.383876     3.888440    -1.183571
 C    -3.463355     1.804068    -2.531700
 C    -6.927129    -1.197074     1.448369
 C    -6.524883     0.464782    -0.378088
 C    -5.166728    -2.244004     2.678540
 C    -2.754137    -1.702686     2.317416
 C    -3.393740     4.627898     0.000080
 H    -3.490957     4.477897     2.139415
 H    -2.783686     1.181442     2.793123
 H    -3.529819     2.656294     3.403353
 H    -4.537256     1.344479     2.772608
 H    -3.349922     4.414894    -2.135337
 H    -2.647254     1.086400    -2.649797
 H    -3.370453     2.535301    -3.340907
 H    -4.396986     1.252782    -2.686873
 C    -6.533178    -2.096995     2.445821
 H    -7.987506    -1.079305     1.230496
 H    -6.226985     1.506642    -0.220432
 H    -6.145720     0.162026    -1.362892
 H    -7.618111     0.431453    -0.425770
 H    -4.828891    -2.940718     3.444335
 H    -2.088740    -1.531773     1.465436
 H    -2.446300    -1.007793     3.109620
 H    -2.560865    -2.715006     2.688752
 C    -3.296951     6.133403    -0.016026
 C    -7.557269    -2.870010     3.243375
 H    -3.658178     6.549929    -0.962017
 H    -3.874860     6.582243     0.799395
 H    -2.254286     6.455763     0.108156
 H    -7.092487    -3.683380     3.810161
 H    -8.074785    -2.221426     3.962701
 H    -8.326499    -3.306190     2.595077
 H     3.841985     3.897002     1.698687
   138
TS_5(1)-5b(1), -2586.020664 a.u.
 B     3.130515     0.522006    -0.289740
 C     2.271413    -0.496876     0.233239
 C     1.625114    -1.590568     0.702981
 C     4.684802     0.078615    -0.401367
 C     2.734364     2.033756    -0.677862
 C     1.691427    -1.974313     2.165145
 C     5.674497     0.786690     0.336695
 C     7.022687     0.425669     0.252245
 C     7.459218    -0.632867    -0.549939
 C     6.489589    -1.341216    -1.256661
 C     5.127396    -1.013103    -1.186901
 C     5.316778     1.943255     1.248995
 C     4.166794    -1.891909    -1.958422
 C     8.926402    -0.980698    -0.655114
 C     3.138544     2.577121    -1.933992
 C     2.932328     3.927387    -2.229305
 C     2.332925     4.809177    -1.322251
 C     2.062096     2.918288     0.200836
 C     3.788535     1.719514    -2.999472
 C     1.886950     4.274303    -0.116341
 C     2.196191     6.280904    -1.638124
 C     1.474090     2.449238     1.513189
 C     2.577346    -1.316694     3.043460
 C     2.669785    -1.678341     4.386464
 C     1.887091    -2.719868     4.895257
 C     1.015383    -3.394422     4.038548
 C     0.914413    -3.024072     2.695199
 B     1.025169    -2.602538    -0.337753
 O     0.367070    -2.212375    -1.487422
 O     1.082582    -3.975794    -0.218930
 C     0.613223    -4.574656    -1.456791
 C    -0.200287    -3.390694    -2.122049
 C    -0.025698    -3.252695    -3.634727
 C    -1.693015    -3.406674    -1.769665
 C     1.853219    -5.000822    -2.253869
 C    -0.211186    -5.814032    -1.102485
Li     0.115404     0.009865     1.132740
 H     7.754500     0.987033     0.832768
 H     6.796380    -2.180345    -1.880616
 H     4.980553     2.821863     0.687405
 H     4.503575     1.680232     1.936430
 H     6.180949     2.241648     1.853267
 H     4.660897    -2.349108    -2.824781
 H     3.801180    -2.709775    -1.323124
 H     3.285304    -1.343194    -2.298994
 H     9.070769    -1.988738    -1.059284
 H     9.460712    -0.284212    -1.316361
 H     9.422248    -0.936150     0.322244
 H     3.260959     4.307905    -3.195887
 H     4.797173     1.405193    -2.712153
 H     3.214453     0.804015    -3.180418
 H     3.859392     2.265699    -3.946781
 H     1.389595     4.925021     0.602537
 H     1.841421     6.444524    -2.663245
 H     1.496424     6.775005    -0.955047
 H     3.159948     6.800790    -1.549524
 H     0.388019     2.277345     1.409941
 H     1.953284     1.527629     1.859857
 H     1.573214     3.205995     2.301525
 H     3.215838    -0.538613     2.635123
 H     3.373155    -1.160098     5.034328
 H     1.970053    -3.012495     5.938782
 H     0.411492    -4.217554     4.414086
 H     0.252450    -3.580746     2.039287
 H     1.020897    -3.102768    -3.907740
 H    -0.400355    -4.141688    -4.155454
 H    -0.594392    -2.387284    -3.990683
 H    -2.157952    -2.478637    -2.113717
 H    -2.212787    -4.245358    -2.244834
 H    -1.844838    -3.478012    -0.687804
 H     2.453409    -5.678859    -1.638871
 H     1.575591    -5.525688    -3.174471
 H     2.479423    -4.145091    -2.517059
 H    -1.038314    -5.576959    -0.429167
 H    -0.619519    -6.285038    -2.004174
 H     0.431631    -6.544962    -0.601341
 O    -1.627471     0.262465     2.025857
 B    -2.913827     0.505243     1.489835
 C    -1.749202     0.378648     3.518633
 B    -3.451500     0.518205    -0.138036
 O    -3.755121     0.989242     2.459649
 C    -2.985411     1.327810     3.649886
 C    -0.452809     0.932419     4.096570
 C    -2.005495    -1.031423     4.054322
 C    -4.282906    -0.563996    -0.893531
 C    -3.087410     1.958088    -0.690473
 C    -2.635496     2.818571     3.547449
 C    -3.861416     1.075288     4.875748
 H    -0.571171     1.080317     5.176247
 H     0.371086     0.224057     3.959610
 H    -0.175673     1.889354     3.652846
 H    -1.185833    -1.691875     3.760363
 H    -2.050726    -1.020621     5.148171
 H    -2.943811    -1.446606     3.677760
 C    -4.669037    -0.426963    -2.270216
 C    -4.718497    -1.752694    -0.219711
 C    -3.991859     3.040421    -0.547658
 C    -1.811229     2.208749    -1.235217
 H    -3.560973     3.391713     3.438066
 H    -2.117637     3.171772     4.445156
 H    -2.007968     3.028569     2.675901
 H    -3.297051     1.245353     5.799614
 H    -4.708900     1.767797     4.865679
 H    -4.257247     0.057561     4.890107
 C    -5.437440    -1.418523    -2.888501
 C    -4.292073     0.750277    -3.147019
 C    -5.493431    -2.708203    -0.877685
 C    -4.384622    -2.046936     1.227990
 C    -3.608456     4.317084    -0.963323
 C    -5.373254     2.821173     0.034640
 C    -1.455850     3.502891    -1.637667
 C    -0.833001     1.073989    -1.453421
 C    -5.864432    -2.564457    -2.216756
 H    -5.716304    -1.289309    -3.932051
 H    -3.211575     0.907176    -3.192497
 H    -4.649215     0.582990    -4.168128
 H    -4.726168     1.688612    -2.790554
 H    -5.817437    -3.592751    -0.333184
 H    -3.302293    -2.081044     1.396107
 H    -4.787427    -3.021378     1.522158
 H    -4.802241    -1.297100     1.906621
 C    -2.345956     4.571741    -1.515382
 H    -4.313419     5.139866    -0.851030
 H    -5.965340     2.129681    -0.579788
 H    -5.322199     2.388914     1.041166
 H    -5.928664     3.762700     0.099857
 H    -0.462894     3.674423    -2.048006
 H    -1.121784     0.157471    -0.918682
 H    -0.786662     0.771766    -2.508331
 H     0.193492     1.345530    -1.180759
 C    -6.674522    -3.625810    -2.919013
 C    -1.972262     5.959070    -1.984136
 H    -7.382618    -4.107358    -2.236063
 H    -7.236890    -3.210060    -3.761343
 H    -6.022937    -4.414552    -3.319070
 H    -0.886793     6.099023    -1.991602
 H    -2.332573     6.145417    -3.005195
 H    -2.411447     6.731925    -1.342826
  138
5b(1), -2586.031460 a.u.
Li    -0.158874    -0.890214    -0.644814
 B     1.889307     1.367979    -0.225625
 C     1.760013    -0.083450    -0.013786
 C     2.387492    -1.243157     0.309347
 C     1.194087     2.427429     0.770935
 C     2.722998     1.913421    -1.492958
 C     1.687901    -2.569118     0.277413
 C     0.403812     3.492606     0.260413
 C    -0.137546     4.459718     1.118051
 C     0.075047     4.428815     2.496892
 C     0.824815     3.365815     3.006137
 C     1.371716     2.374292     2.180668
 C     0.094449     3.634805    -1.218194
 C     2.156007     1.266882     2.852211
 C    -0.468139     5.510512     3.401805
 C     3.782182     2.838888    -1.266877
 C     4.566809     3.297396    -2.332183
 C     4.351847     2.889896    -3.650695
 C     2.529550     1.484875    -2.828315
 C     4.127042     3.351765     0.117713
 C     3.323391     1.975578    -3.873150
 C     5.185855     3.434267    -4.787316
 C     1.466009     0.473443    -3.191463
 C     0.440624    -2.738973     0.913327
 C    -0.220275    -3.975407     0.912874
 C     0.351286    -5.075311     0.274849
 C     1.592897    -4.927760    -0.357102
 C     2.251020    -3.700412    -0.352012
 B     3.900508    -1.231360     0.683000
 O     4.638696    -0.089012     0.925916
 O     4.682035    -2.371522     0.778778
 C     5.977151    -1.986641     1.308606
 C     6.042732    -0.457391     0.936441
 C     6.774386     0.427260     1.944649
 C     6.579786    -0.200742    -0.479413
 C     5.931323    -2.242931     2.822199
 C     7.048930    -2.863145     0.661737
 H    -0.740022     5.262012     0.693536
 H     0.996388     3.306852     4.080493
 H     0.976225     3.930692    -1.796038
 H    -0.263388     2.694751    -1.655798
 H    -0.682943     4.390385    -1.378104
 H     2.292042     1.482428     3.918552
 H     1.637701     0.304450     2.767758
 H     3.140802     1.122917     2.400427
 H    -1.356801     5.985531     2.971243
 H    -0.740254     5.112913     4.386428
 H     0.274050     6.303439     3.569220
 H     5.371214     4.001445    -2.121443
 H     3.347539     4.007547     0.519233
 H     4.253410     2.527291     0.825622
 H     5.062727     3.922330     0.091882
 H     3.133075     1.628112    -4.888190
 H     4.836565     4.426586    -5.105190
 H     6.237938     3.543410    -4.498423
 H     5.144062     2.779090    -5.664647
 H     1.330537     0.416872    -4.278097
 H     1.734145    -0.528490    -2.834509
 H     0.498174     0.730765    -2.742320
 H     0.023545    -1.913427     1.490937
 H    -1.163546    -4.070909     1.442906
 H    -0.149914    -6.039882     0.283500
 H     2.052879    -5.780484    -0.851603
 H     3.223824    -3.607645    -0.822683
 H     6.318158     0.373340     2.935974
 H     7.827771     0.134572     2.027999
 H     6.738611     1.469895     1.612816
 H     6.381161     0.839409    -0.753829
 H     7.658880    -0.380582    -0.542125
 H     6.077322    -0.837560    -1.214388
 H     5.673854    -3.292594     2.996135
 H     6.896983    -2.040236     3.298017
 H     5.168803    -1.623423     3.304660
 H     7.008071    -2.811211    -0.428711
 H     8.051236    -2.561617     0.988023
 H     6.897409    -3.907036     0.956529
 O    -1.833733    -1.335668    -1.657461
 B    -3.182276    -1.270686    -1.250292
 C    -1.781248    -2.141723    -2.914745
 B    -3.846424    -0.406919     0.086262
 O    -3.954293    -2.125392    -1.991094
 C    -3.104861    -2.980004    -2.811959
 C    -0.499745    -2.968416    -2.916307
 C    -1.775343    -1.156526    -4.087447
 C    -4.945346     0.700995    -0.071614
 C    -3.258179    -0.843590     1.488963
 C    -2.938264    -4.308392    -2.063353
 C    -3.820685    -3.220815    -4.141017
 H    -0.494839    -3.643877    -3.779654
 H     0.376070    -2.319010    -3.014092
 H    -0.387236    -3.568598    -2.011779
 H    -0.924582    -0.478240    -3.997204
 H    -1.678364    -1.694369    -5.036134
 H    -2.686238    -0.554934    -4.127860
 C    -5.973930     0.898290     0.902568
 C    -4.956734     1.564850    -1.208024
 C    -3.403003    -2.144378     2.027815
 C    -2.483968     0.102763     2.214977
 H    -3.929395    -4.726445    -1.861953
 H    -2.376435    -5.033125    -2.661542
 H    -2.420451    -4.176686    -1.109588
 H    -3.193203    -3.806838    -4.822118
 H    -4.740195    -3.785537    -3.958345
 H    -4.092782    -2.285065    -4.633261
 C    -6.937371     1.893973     0.716600
 C    -6.115016     0.051768     2.152693
 C    -5.917832     2.569253    -1.335780
 C    -3.932033     1.454380    -2.316666
 C    -2.782323    -2.476575     3.239080
 C    -4.304666    -3.177642     1.381988
 C    -1.855870    -0.275903     3.405274
 C    -2.335064     1.533370     1.738493
 C    -6.923325     2.752822    -0.384415
 H    -7.722374     2.007670     1.461745
 H    -5.294198     0.220639     2.856191
 H    -7.050753     0.293280     2.667025
 H    -6.129388    -1.018897     1.930187
 H    -5.886067     3.222776    -2.205451
 H    -2.900883     1.504667    -1.951619
 H    -4.057469     2.263323    -3.043453
 H    -4.049613     0.510626    -2.860866
 C    -1.989638    -1.563987     3.937951
 H    -2.925011    -3.476941     3.646313
 H    -5.305017    -3.164127     1.836896
 H    -4.442904    -3.009461     0.310338
 H    -3.912669    -4.192535     1.517251
 H    -1.248586     0.458557     3.930756
 H    -2.016637     1.600637     0.691474
 H    -3.285054     2.075832     1.813924
 H    -1.587784     2.070086     2.326463
 C    -7.944883     3.854113    -0.529358
 C    -1.280256    -1.955307     5.213034
 H    -8.125674     4.098205    -1.581615
 H    -8.900955     3.577696    -0.072191
 H    -7.603085     4.774244    -0.036215
 H    -0.243685    -2.257489     5.011617
 H    -1.240845    -1.120833     5.921879
 H    -1.776204    -2.798101     5.706373
  152
TS_5b(1)-6(2c)(1), -2894.403693 a.u.
 H    -1.255195     0.481028     0.031598
Li     1.076831    -0.805063     0.264451
 B    -3.550686     1.224334    -0.097529
 C    -2.887707    -0.078324    -0.255390
 C    -2.932695    -1.416732    -0.425361
 C    -3.371023     2.347440    -1.231223
 C    -4.367641     1.509329     1.255636
 C    -1.703060    -2.269538    -0.383811
 C    -2.947714     3.661474    -0.888651
 C    -2.758207     4.631543    -1.880329
 C    -2.985452     4.365216    -3.231676
 C    -3.396519     3.076099    -3.571232
 C    -3.582671     2.074752    -2.609249
 C    -2.669613     4.075923     0.544002
 C    -4.013843     0.710391    -3.106611
 C    -2.819978     5.440747    -4.280873
 C    -5.727803     1.909598     1.148838
 C    -6.503063     2.112889     2.297580
 C    -5.986727     1.943229     3.583294
 C    -3.856533     1.306949     2.562529
 C    -6.401355     2.094603    -0.196808
 C    -4.656961     1.532361     3.689005
 C    -6.826586     2.214564     4.810320
 C    -2.437703     0.831856     2.798791
 C    -0.588155    -1.960666    -1.193664
 C     0.570507    -2.748601    -1.179993
 C     0.637544    -3.885025    -0.360931
 C    -0.469027    -4.223736     0.421161
 C    -1.619335    -3.430196     0.407991
 B    -4.313777    -2.107538    -0.606136
 O    -5.498981    -1.435405    -0.833775
 O    -4.511625    -3.477023    -0.519739
 C    -5.883714    -3.756140    -0.903868
 C    -6.588473    -2.371994    -0.637684
 C    -7.716362    -2.016413    -1.605470
 C    -7.064959    -2.202443     0.812663
 C    -5.858779    -4.148656    -2.388361
 C    -6.397512    -4.923734    -0.062387
 H    -2.426027     5.626336    -1.585267
 H    -3.579489     2.837763    -4.618631
 H    -3.579080     4.077736     1.153623
 H    -1.961158     3.399513     1.033855
 H    -2.239671     5.083463     0.574732
 H    -4.357746     0.770431    -4.145995
 H    -3.183986    -0.006762    -3.072955
 H    -4.813861     0.277370    -2.501073
 H    -2.001083     6.125037    -4.029487
 H    -2.611264     5.010881    -5.267200
 H    -3.729057     6.050545    -4.379592
 H    -7.543260     2.415184     2.180203
 H    -5.963022     2.920028    -0.767193
 H    -6.304037     1.192861    -0.811206
 H    -7.469759     2.303888    -0.068945
 H    -4.227672     1.378049     4.678786
 H    -6.743850     3.261903     5.133730
 H    -7.888615     2.020187     4.621151
 H    -6.515469     1.591209     5.656767
 H    -2.192812     0.854162     3.867635
 H    -2.301129    -0.195875     2.440924
 H    -1.702092     1.446532     2.269422
 H    -0.659722    -1.107902    -1.863864
 H     1.398639    -2.510338    -1.844130
 H     1.527959    -4.507033    -0.367768
 H    -0.442019    -5.117226     1.041273
 H    -2.477430    -3.717485     1.006836
 H    -7.365764    -1.983296    -2.639752
 H    -8.535778    -2.741620    -1.535799
 H    -8.116718    -1.029018    -1.353767
 H    -7.321043    -1.152584     0.982632
 H    -7.946670    -2.817593     1.024248
 H    -6.275469    -2.468724     1.522521
 H    -5.181528    -4.998758    -2.519692
 H    -6.851972    -4.439002    -2.748193
 H    -5.491577    -3.324535    -3.007885
 H    -6.300526    -4.723680     1.007240
 H    -7.450771    -5.132376    -0.284016
 H    -5.819176    -5.825097    -0.292036
 C     0.524821     1.947807    -0.093670
 C    -0.137964     0.922263     0.094461
 C     1.296888     3.130419    -0.289185
 C     1.708876     3.514106    -1.583796
 C     1.646721     3.951695     0.804764
 C     2.454640     4.674503    -1.771431
 H     1.421904     2.899327    -2.430987
 C     2.391646     5.111180     0.606897
 H     1.317945     3.671773     1.800931
 C     2.800713     5.475563    -0.679292
 H     2.760688     4.960096    -2.774209
 H     2.648134     5.737210     1.457494
 H     3.379701     6.382492    -0.830507
 O     2.485709    -0.939247     1.598650
 B     3.886440    -1.033637     1.554837
 C     2.058656    -1.027519     3.023575
 B     4.866948    -0.832775     0.147776
 O     4.383667    -1.406630     2.774248
 C     3.287094    -1.763758     3.669712
 C     0.740485    -1.794212     3.089467
 C     1.849980     0.407752     3.515927
 C     6.103297     0.132703     0.119592
 C     4.440272    -1.690799    -1.112439
 C     3.172434    -3.293533     3.644411
 C     3.649138    -1.290528     5.076688
 H     0.463880    -1.976274     4.134069
 H    -0.069731    -1.205091     2.645730
 H     0.791696    -2.754977     2.573514
 H     1.116033     0.903732     2.874076
 H     1.465762     0.411030     4.541135
 H     2.774321     0.989724     3.491553
 C     7.306365    -0.192467    -0.582650
 C     6.071446     1.381393     0.808831
 C     4.427265    -3.106922    -1.093133
 C     4.024648    -1.035187    -2.305760
 H     4.138266    -3.724323     3.925884
 H     2.418183    -3.650329     4.353115
 H     2.913202    -3.663912     2.648149
 H     2.829123    -1.487794     5.776350
 H     4.532012    -1.834038     5.426992
 H     3.878240    -0.223036     5.100212
 C     8.389084     0.690733    -0.567719
 C     7.508509    -1.494265    -1.334721
 C     7.164289     2.249940     0.765499
 C     4.864137     1.837491     1.600208
 C     4.026704    -3.826874    -2.226066
 C     4.937953    -3.892264     0.098190
 C     3.610830    -1.789062    -3.408105
 C     4.018732     0.477406    -2.424416
 C     8.338782     1.925095     0.084914
 H     9.302058     0.408164    -1.088276
 H     6.869562    -1.560866    -2.220376
 H     8.548263    -1.579850    -1.666172
 H     7.289715    -2.369523    -0.715443
 H     7.099929     3.204518     1.283961
 H     3.930945     1.783247     1.031029
 H     4.979908     2.877938     1.919003
 H     4.746062     1.229950     2.504838
 C     3.608008    -3.189841    -3.395165
 H     4.048814    -4.915381    -2.193142
 H     5.977706    -4.210950    -0.058339
 H     4.925505    -3.313897     1.026649
 H     4.349656    -4.803319     0.258512
 H     3.287723    -1.268486    -4.308030
 H     3.424444     0.961561    -1.639660
 H     5.030376     0.891182    -2.352607
 H     3.595886     0.787609    -3.385351
 C     9.506697     2.879731     0.037178
 C     3.137634    -3.978680    -4.594300
 H    10.462636     2.344902     0.053253
 H     9.487498     3.479452    -0.882922
 H     9.490156     3.577083     0.881198
 H     2.046654    -4.105046    -4.581045
 H     3.393463    -3.473568    -5.532080
 H     3.581326    -4.979611    -4.614644
  152
6(2b)(1), -2894.451233 a.u.
 H     1.567319     0.290039     0.507093
Li    -1.643915    -0.957340     0.053580
 B     3.645945     0.951162     0.148749
 C     2.569277    -0.155637     0.435138
 C     2.640663    -1.501930     0.625019
 C     3.736461     2.098361     1.246226
 C     4.417749     1.033996    -1.226800
 C     1.398633    -2.263541     0.957718
 C     3.424696     3.437353     0.881473
 C     3.432213     4.446649     1.850561
 C     3.765976     4.195269     3.183039
 C     4.071565     2.880090     3.536366
 C     4.044068     1.835192     2.606076
 C     3.053578     3.831032    -0.535812
 C     4.364171     0.442693     3.113939
 C     3.817520     5.311596     4.199934
 C     5.788260     1.417856    -1.272744
 C     6.462500     1.476498    -2.496813
 C     5.824963     1.201657    -3.709802
 C     3.772394     0.740087    -2.459676
 C     6.585598     1.747894    -0.025701
 C     4.478198     0.840068    -3.664690
 C     6.559112     1.325237    -5.024073
 C     2.311326     0.338656    -2.553980
 C     0.370006    -1.672020     1.722659
 C    -0.808358    -2.364010     2.020553
 C    -0.987103    -3.678879     1.571027
 C     0.027504    -4.285696     0.829628
 C     1.201487    -3.590836     0.528413
 B     4.012436    -2.240640     0.512315
 O     5.225754    -1.585645     0.509143
 O     4.163902    -3.607057     0.410515
 C     5.579966    -3.914905     0.546310
 C     6.253441    -2.551421     0.134967
 C     7.539373    -2.213165     0.885750
 C     6.469318    -2.413007    -1.377675
 C     5.808822    -4.292217     2.016563
 C     5.905572    -5.101984    -0.358412
 H     3.167956     5.459117     1.551065
 H     4.331826     2.655490     4.569792
 H     3.907059     3.745334    -1.217056
 H     2.249192     3.209101    -0.941702
 H     2.697983     4.865202    -0.564265
 H     4.884000     0.496596     4.077029
 H     3.450656    -0.145286     3.268959
 H     4.991062    -0.125313     2.421831
 H     3.074537     6.086987     3.982328
 H     3.633355     4.939748     5.213919
 H     4.801601     5.800416     4.207045
 H     7.514705     1.756746    -2.503819
 H     6.245170     2.678034     0.439831
 H     6.501010     0.962199     0.731193
 H     7.646773     1.865035    -0.271839
 H     3.957311     0.627656    -4.597018
 H     6.495796     2.348362    -5.419345
 H     7.623016     1.087446    -4.914335
 H     6.137463     0.658176    -5.783975
 H     1.960258     0.432676    -3.587612
 H     2.161123    -0.702547    -2.246429
 H     1.651388     0.947976    -1.928054
 H     0.500620    -0.664862     2.104553
 H    -1.572108    -1.890307     2.633538
 H    -1.897844    -4.216991     1.817356
 H    -0.090102    -5.309311     0.481840
 H     1.981465    -4.084198    -0.039280
 H     7.376186    -2.156025     1.964427
 H     8.311229    -2.966256     0.688975
 H     7.920419    -1.244368     0.548001
 H     6.730775    -1.377510    -1.611251
 H     7.277190    -3.065500    -1.726420
 H     5.559405    -2.659384    -1.933786
 H     5.144047    -5.121370     2.278228
 H     6.841671    -4.608653     2.196671
 H     5.581131    -3.453984     2.682559
 H     5.612456    -4.913608    -1.393668
 H     6.977875    -5.327825    -0.334783
 H     5.366357    -5.988709    -0.009122
 C    -0.962164     2.178865    -0.211992
 C    -1.157472     0.960577    -0.098074
 C    -0.765069     3.589860    -0.337011
 C    -0.509300     4.392460     0.796172
 C    -0.825763     4.226347    -1.596431
 C    -0.326455     5.768092     0.672638
 H    -0.452872     3.916663     1.770432
 C    -0.638970     5.601843    -1.714623
 H    -1.021229     3.621865    -2.477582
 C    -0.389147     6.381938    -0.581899
 H    -0.132877     6.364874     1.560924
 H    -0.689694     6.068632    -2.695635
 H    -0.246519     7.455437    -0.675601
 O    -2.868778    -1.743515    -1.260942
 B    -4.218467    -1.370457    -1.289137
 C    -2.488556    -2.235926    -2.601270
 B    -5.040965    -0.566323     0.000497
 O    -4.815714    -1.800503    -2.444853
 C    -3.890682    -2.636134    -3.200134
 C    -1.506627    -3.392489    -2.432387
 C    -1.807668    -1.072124    -3.329718
 C    -6.073039     0.578024    -0.298804
 C    -4.718216    -1.066692     1.466448
 C    -4.287058    -4.093842    -2.929813
 C    -4.068765    -2.319339    -4.684976
 H    -1.267942    -3.830832    -3.408321
 H    -0.571203    -3.034399    -1.991036
 H    -1.902967    -4.176896    -1.784680
 H    -0.949256    -0.724823    -2.747081
 H    -1.452637    -1.386425    -4.316970
 H    -2.480247    -0.220176    -3.454495
 C    -7.336474     0.631354     0.361403
 C    -5.789433     1.591928    -1.259514
 C    -4.853333    -2.432376     1.829664
 C    -4.245804    -0.158211     2.461849
 H    -5.337871    -4.230015    -3.203716
 H    -3.684475    -4.789979    -3.522610
 H    -4.177165    -4.354463    -1.873176
 H    -3.362985    -2.895383    -5.294424
 H    -5.083195    -2.589967    -4.994337
 H    -3.924677    -1.257417    -4.895111
 C    -8.248159     1.644537     0.052038
 C    -7.774916    -0.397147     1.387246
 C    -6.714706     2.609062    -1.507658
 C    -4.483698     1.632458    -2.024630
 C    -4.517823    -2.865957     3.118304
 C    -5.475295    -3.451168     0.896172
 C    -3.905689    -0.636917     3.731727
 C    -4.069060     1.321985     2.189771
 C    -7.954050     2.655415    -0.866244
 H    -9.216269     1.649568     0.549761
 H    -7.188375    -0.328189     2.308836
 H    -8.827412    -0.246985     1.649123
 H    -7.672648    -1.423501     1.019023
 H    -6.461797     3.384226    -2.228653
 H    -3.599480     1.588337    -1.378442
 H    -4.409919     2.553947    -2.611693
 H    -4.427946     0.795055    -2.730908
 C    -4.032486    -1.985526     4.085981
 H    -4.655749    -3.915807     3.374464
 H    -6.540601    -3.590025     1.127000
 H    -5.426693    -3.155245    -0.155494
 H    -4.997168    -4.432710     0.996492
 H    -3.538639     0.070471     4.473339
 H    -3.283150     1.506010     1.446030
 H    -4.990854     1.778797     1.817909
 H    -3.778142     1.845037     3.106744
 C    -8.932895     3.772125    -1.138862
 C    -3.640867    -2.467646     5.463268
 H    -8.844991     4.140822    -2.166721
 H    -9.966994     3.448086    -0.979188
 H    -8.753030     4.626522    -0.472106
 H    -2.559730    -2.651463     5.527439
 H    -3.887233    -1.726319     6.231531
 H    -4.146858    -3.404435     5.719733
  152
TS_5(1)-6(2b)(1), -2894.412503 a.u.
 H     1.913378     0.217397    -0.704746
Li    -0.480650    -0.227087    -0.183928
 B     4.033432     0.265611     0.365186
 C     2.955882    -0.702042     0.075602
 C     2.397623    -1.925490     0.136334
 C     3.768320     1.427525     1.447890
 C     5.395390     0.234306    -0.492375
 C     2.975868    -3.039310     0.965479
 C     3.761345     2.790881     1.048224
 C     3.533696     3.806526     1.985083
 C     3.322275     3.532126     3.338870
 C     3.319010     2.192031     3.730886
 C     3.529905     1.147808     2.818557
 C     3.987099     3.194660    -0.395344
 C     3.534091    -0.266283     3.361535
 C     3.135897     4.646618     4.343537
 C     6.654372     0.346015     0.162630
 C     7.849573     0.291639    -0.567339
 C     7.869684     0.140355    -1.952345
 C     5.422628     0.054142    -1.905201
 C     6.785248     0.493348     1.666455
 C     6.637815     0.021781    -2.597969
 C     9.166673     0.122568    -2.727493
 C     4.164497    -0.109137    -2.733745
 C     4.358875    -3.150134     1.192447
 C     4.879236    -4.190687     1.959756
 C     4.032103    -5.150806     2.522154
 C     2.657062    -5.059765     2.303273
 C     2.139480    -4.018660     1.530091
 B     1.265695    -2.381781    -0.843668
 O    -0.102777    -2.034723    -0.792876
 O     1.508143    -3.229032    -1.890399
 C     0.337674    -3.301731    -2.741923
 C    -0.818758    -2.899301    -1.755861
 C    -1.956672    -2.104937    -2.387521
 C    -1.369621    -4.080292    -0.951024
 C     0.551144    -2.295697    -3.882227
 C     0.236812    -4.719714    -3.304108
 H     3.531838     4.842340     1.647059
 H     3.158687     1.948429     4.780947
 H     4.972963     2.879643    -0.752568
 H     3.245371     2.740592    -1.062227
 H     3.916273     4.282049    -0.511009
 H     3.196994    -0.284332     4.404515
 H     2.895789    -0.935231     2.780242
 H     4.537639    -0.707564     3.338836
 H     2.543204     5.470627     3.928601
 H     2.633642     4.290883     5.250329
 H     4.100280     5.071702     4.653910
 H     8.793787     0.372563    -0.030543
 H     6.336174     1.420856     2.033973
 H     6.297393    -0.330473     2.199868
 H     7.840381     0.490633     1.960830
 H     6.618706    -0.105357    -3.679733
 H    10.023638    -0.056751    -2.069057
 H     9.164746    -0.657781    -3.498154
 H     9.342563     1.078328    -3.240360
 H     4.403033    -0.060193    -3.802644
 H     3.678823    -1.072910    -2.544279
 H     3.422362     0.664997    -2.520728
 H     5.021542    -2.414545     0.746389
 H     5.953722    -4.258426     2.113397
 H     4.440622    -5.961318     3.120310
 H     1.985009    -5.797268     2.736640
 H     1.062782    -3.952545     1.379290
 H    -1.601267    -1.172785    -2.833685
 H    -2.441739    -2.696342    -3.172552
 H    -2.721230    -1.875391    -1.637897
 H    -2.035939    -3.709182    -0.167360
 H    -1.947743    -4.755808    -1.589760
 H    -0.563545    -4.651852    -0.481428
 H     1.484476    -2.543729    -4.396654
 H    -0.264869    -2.335408    -4.612192
 H     0.640058    -1.273048    -3.502472
 H     0.240683    -5.471514    -2.511884
 H    -0.673814    -4.841371    -3.902305
 H     1.096617    -4.912120    -3.953176
 C     0.671845     1.691343    -2.133037
 C     0.977457     0.838216    -1.295956
 C     0.283633     2.685472    -3.081674
 C     0.124327     4.030572    -2.686168
 C     0.050702     2.345405    -4.431000
 C    -0.261250     4.997928    -3.610708
 H     0.312968     4.300230    -1.651536
 C    -0.334014     3.319032    -5.349301
 H     0.182023     1.314435    -4.745700
 C    -0.492994     4.647221    -4.943898
 H    -0.377284     6.030288    -3.291513
 H    -0.506749     3.042106    -6.385954
 H    -0.791064     5.404984    -5.663340
 O    -1.669041     0.535020     1.198060
 B    -3.011771     0.339411     1.546777
 C    -0.959849     1.112074     2.388138
 B    -4.329027    -0.145561     0.563567
 O    -3.272814     0.807416     2.807809
 C    -2.162038     1.640681     3.252854
 C    -0.002604     2.195088     1.907107
 C    -0.194719    -0.045378     3.032232
 C    -4.855674    -1.598265     0.330662
 C    -5.064305     1.173946     0.078123
 C    -2.559805     3.090010     2.941347
 C    -1.994681     1.455652     4.760109
 H     0.464732     2.690461     2.764103
 H     0.808293     1.770496     1.310756
 H    -0.515172     2.945683     1.301482
 H     0.519353    -0.469466     2.318139
 H     0.386268     0.304908     3.889987
 H    -0.866771    -0.841683     3.366493
 C    -5.785472    -1.929783    -0.709500
 C    -4.436270    -2.667477     1.189499
 C    -6.202660     1.615805     0.801014
 C    -4.571832     1.993158    -0.963233
 H    -3.502769     3.312688     3.449821
 H    -1.802425     3.798924     3.290058
 H    -2.715109     3.243328     1.869063
 H    -1.136545     2.028416     5.128865
 H    -2.890940     1.820440     5.271715
 H    -1.854655     0.406303     5.028607
 C    -6.233198    -3.245757    -0.861120
 C    -6.333472    -0.923263    -1.701690
 C    -4.933674    -3.960135     1.014196
 C    -3.465673    -2.470266     2.337151
 C    -6.826345     2.816902     0.452956
 C    -6.738713     0.812710     1.969077
 C    -5.229692     3.184979    -1.289935
 C    -3.343065     1.594260    -1.753241
 C    -5.833856    -4.275125    -0.007109
 H    -6.926026    -3.473679    -1.668433
 H    -5.548296    -0.344475    -2.194184
 H    -6.906534    -1.438216    -2.479425
 H    -6.998324    -0.199193    -1.220722
 H    -4.608329    -4.747187     1.691448
 H    -2.486780    -2.122372     1.986763
 H    -3.299698    -3.416468     2.861779
 H    -3.825852    -1.743003     3.070409
 C    -6.363264     3.616059    -0.598005
 H    -7.697260     3.139694     1.021607
 H    -7.041429    -0.197014     1.666205
 H    -5.979450     0.701257     2.753618
 H    -7.609958     1.301165     2.417715
 H    -4.840705     3.792603    -2.105343
 H    -3.466154     0.618872    -2.242755
 H    -3.114740     2.323911    -2.536030
 H    -2.455858     1.527045    -1.110828
 C    -6.374354    -5.675044    -0.163175
 C    -7.074887     4.894713    -0.974985
 H    -6.693161    -5.870955    -1.192045
 H    -5.628396    -6.427121     0.115692
 H    -7.247710    -5.830308     0.484601
 H    -6.447750     5.529392    -1.609832
 H    -8.000624     4.689182    -1.529293
 H    -7.354907     5.475496    -0.088312
  152
6(2c)(1), -2894.449040 a.u.
 H     2.010275    -0.147564    -0.356861
Li    -0.687784    -0.288970    -0.277866
 B     3.994909     0.058180     0.549277
 C     2.831353    -0.815174    -0.050679
 C     2.601845    -2.137259    -0.261750
 C     3.669413     0.690556     1.973626
 C     5.284880     0.454914    -0.269332
 C     3.586237    -3.219170     0.039770
 C     3.380784     2.077766     2.062054
 C     3.083116     2.649178     3.305185
 C     3.070505     1.898500     4.483962
 C     3.329829     0.528808     4.383849
 C     3.608041    -0.084449     3.156700
 C     3.345583     2.962464     0.831475
 C     3.835263    -1.581192     3.137320
 C     2.812679     2.550963     5.822879
 C     6.539086     0.680281     0.378914
 C     7.667939     1.024896    -0.370020
 C     7.618825     1.202393    -1.753818
 C     5.243337     0.615084    -1.689321
 C     6.745293     0.538999     1.875208
 C     6.393856     0.996034    -2.388231
 C     8.840945     1.628319    -2.531208
 C     3.989899     0.414223    -2.518353
 C     4.965602    -3.071786    -0.189487
 C     5.857958    -4.102439     0.108603
 C     5.395054    -5.308587     0.638820
 C     4.026975    -5.477549     0.860487
 C     3.137203    -4.447589     0.557082
 B     1.311447    -2.568623    -1.028498
 O     0.000991    -2.124466    -0.796931
 O     1.363915    -3.448082    -2.076073
 C     0.095423    -3.402088    -2.781608
 C    -0.887923    -2.945881    -1.648132
 C    -2.057842    -2.088951    -2.121542
 C    -1.381255    -4.103066    -0.773033
 C     0.245083    -2.366778    -3.905118
 C    -0.186358    -4.785745    -3.363824
 H     2.863614     3.714767     3.351376
 H     3.317750    -0.081258     5.286146
 H     4.290226     2.930537     0.278636
 H     2.551199     2.658293     0.137102
 H     3.154514     4.004633     1.107989
 H     3.973136    -1.971122     4.151551
 H     2.983494    -2.107373     2.690668
 H     4.714018    -1.870702     2.550652
 H     2.114273     3.390761     5.733865
 H     2.398063     1.838452     6.544770
 H     3.739899     2.948687     6.257594
 H     8.615098     1.168179     0.146782
 H     6.220870     1.319318     2.434733
 H     6.390319    -0.421907     2.259127
 H     7.810857     0.613518     2.116035
 H     6.329179     1.130487    -3.466198
 H     9.760389     1.241817    -2.078003
 H     8.798044     1.279934    -3.568715
 H     8.928554     2.723021    -2.559316
 H     4.151832     0.783096    -3.536374
 H     3.722490    -0.645898    -2.588820
 H     3.116102     0.938291    -2.119928
 H     5.338944    -2.148892    -0.619626
 H     6.918863    -3.963670    -0.084121
 H     6.091491    -6.110381     0.869539
 H     3.651269    -6.412762     1.268290
 H     2.073955    -4.592795     0.737683
 H    -1.718052    -1.162626    -2.592161
 H    -2.662775    -2.641543    -2.849221
 H    -2.717722    -1.839460    -1.283542
 H    -1.875088    -3.701758     0.116676
 H    -2.103941    -4.724493    -1.311745
 H    -0.552396    -4.739366    -0.447351
 H     1.098765    -2.648319    -4.529369
 H    -0.646609    -2.330822    -4.539970
 H     0.429712    -1.364013    -3.505981
 H    -0.149429    -5.563944    -2.598058
 H    -1.169711    -4.812970    -3.847167
 H     0.568929    -5.021448    -4.119966
 C     0.522367     2.191580    -1.972154
 C     0.128907     1.230517    -1.295620
 C     0.951149     3.307298    -2.757914
 C     0.974517     4.612585    -2.219448
 C     1.359927     3.141023    -4.099320
 C     1.387712     5.698138    -2.988569
 H     0.661076     4.757842    -1.189699
 C     1.772104     4.230181    -4.863961
 H     1.346077     2.143417    -4.528809
 C     1.789077     5.515128    -4.314682
 H     1.396117     6.693695    -2.550822
 H     2.081596     4.075777    -5.895112
 H     2.110823     6.363654    -4.912874
 O    -2.053009    -0.230236     1.224282
 B    -3.419073    -0.016512     1.460186
 C    -1.350987    -0.179137     2.539589
 B    -4.739220     0.079306     0.361433
 O    -3.640826     0.310855     2.776805
 C    -2.368254     0.632057     3.410247
 C     0.003153     0.491530     2.347120
 C    -1.165633    -1.629843     2.995732
 C    -5.620831    -1.101875    -0.167475
 C    -5.023005     1.620407     0.104890
 C    -2.189087     2.152080     3.298237
 C    -2.439633     0.212684     4.877351
 H     0.482216     0.676839     3.314104
 H     0.685660    -0.157445     1.788003
 H    -0.077738     1.438579     1.810479
 H    -0.621677    -2.184606     2.224712
 H    -0.579007    -1.672981     3.919181
 H    -2.122402    -2.129452     3.170915
 C    -6.575746    -0.950665    -1.228006
 C    -5.519345    -2.404570     0.423027
 C    -5.918981     2.310254     0.961499
 C    -4.341219     2.353318    -0.889138
 H    -3.048291     2.644695     3.763490
 H    -1.279185     2.486357     3.806883
 H    -2.142403     2.473854     2.253519
 H    -1.477657     0.374915     5.376681
 H    -3.193351     0.817458     5.391441
 H    -2.717609    -0.838096     4.988038
 C    -7.329759    -2.046866    -1.660424
 C    -6.840588     0.355305    -1.948535
 C    -6.307742    -3.462942    -0.030912
 C    -4.593622    -2.711353     1.582613
 C    -6.109947     3.685136     0.804478
 C    -6.690953     1.568006     2.033885
 C    -4.557870     3.731348    -1.016986
 C    -3.388180     1.670482    -1.846241
 C    -7.214624    -3.311345    -1.082530
 H    -8.039886    -1.904363    -2.472247
 H    -5.945309     0.751934    -2.434707
 H    -7.601131     0.207212    -2.721896
 H    -7.195886     1.134150    -1.268688
 H    -6.216171    -4.434524     0.450745
 H    -3.543159    -2.554925     1.315919
 H    -4.697919    -3.757698     1.887661
 H    -4.802765    -2.088639     2.457931
 C    -5.431783     4.420584    -0.175224
 H    -6.811452     4.196109     1.462860
 H    -7.323056     0.779237     1.605312
 H    -6.014918     1.087559     2.751467
 H    -7.343472     2.247854     2.591973
 H    -4.031811     4.274492    -1.800880
 H    -3.589781     0.594135    -1.921165
 H    -3.475574     2.086411    -2.857463
 H    -2.337278     1.789561    -1.550559
 C    -8.028286    -4.478624    -1.584713
 C    -5.631226     5.913195    -0.303908
 H    -8.301733    -5.157534    -0.769618
 H    -8.947614    -4.145091    -2.076847
 H    -7.460033    -5.066586    -2.318397
 H    -5.365607     6.267674    -1.305585
 H    -6.671263     6.199021    -0.108330
 H    -5.005777     6.463629     0.412301
    76
2c, -1443.769283 a.u.
 H     0.623759    -1.486197     0.560178
 B    -1.274570    -0.381458     0.131240
 B     2.771306    -0.226782     0.050840
 C     0.289945    -0.531563     0.141512
 C     1.315523     0.284211    -0.238412
 C     1.121309     1.580271    -0.936943
 C     1.874638     2.713814    -0.574825
 H     2.612687     2.630944     0.215977
 C     0.203977     1.711009    -1.994117
 H    -0.345190     0.835373    -2.325856
 C     1.681139     3.936309    -1.215104
 H     2.262776     4.801632    -0.907293
 C     0.019084     2.930301    -2.644535
 H    -0.694045     3.002456    -3.461693
 C     0.752388     4.051160    -2.252588
 H     0.610642     5.002815    -2.758091
 O     3.913726     0.524478    -0.089205
 O     3.029863    -1.506538     0.485373
 C     5.054824    -0.366430     0.068717
 C     4.429162    -1.570329     0.875325
 C     6.166935     0.393736     0.788693
 H     6.506210     1.226519     0.164235
 H     7.026467    -0.259596     0.977685
 H     5.825489     0.804710     1.741518
 C     5.507829    -0.749363    -1.346975
 H     4.722217    -1.291469    -1.882739
 H     6.409221    -1.371084    -1.328844
 H     5.729244     0.164070    -1.907472
 C     4.969684    -2.951691     0.509260
 H     4.446498    -3.716124     1.092755
 H     6.039605    -3.026109     0.735718
 H     4.820673    -3.176283    -0.549253
 C     4.472288    -1.373597     2.397278
 H     4.080416    -0.392204     2.682996
 H     5.490439    -1.469114     2.788996
 H     3.847665    -2.136971     2.871436
 C    -2.000722     0.983860     0.461941
 C    -1.633018     1.766733     1.588058
 C    -3.076306     1.452156    -0.344532
 C    -2.322653     2.949100     1.880461
 H    -2.037605     3.517449     2.764503
 C    -3.715955     2.655644    -0.036879
 H    -4.524919     3.000003    -0.679134
 C    -3.358484     3.422810     1.075139
 C    -0.517432     1.374661     2.539460
 H     0.455630     1.719215     2.169902
 H    -0.435765     0.293479     2.684542
 H    -0.676670     1.831629     3.522437
 C    -3.557819     0.699112    -1.569704
 H    -4.327844     1.272972    -2.095785
 H    -3.982659    -0.275736    -1.310645
 H    -2.747139     0.513081    -2.284380
 C    -4.056957     4.726676     1.380805
 H    -3.590613     5.562598     0.841545
 H    -4.013011     4.965262     2.448996
 H    -5.110763     4.697736     1.081803
 C    -2.091558    -1.728784    -0.079531
 C    -1.867254    -2.574401    -1.200760
 C    -3.038549    -2.159777     0.889946
 C    -2.573558    -3.773525    -1.336363
 H    -2.397874    -4.391094    -2.215668
 C    -3.703877    -3.381144     0.729922
 H    -4.413158    -3.695632     1.493765
 C    -3.492450    -4.204237    -0.377012
 C    -0.908477    -2.199974    -2.314077
 H    -0.841878    -3.003501    -3.054777
 H     0.100866    -2.002808    -1.939710
 H    -1.234669    -1.296779    -2.846222
 C    -3.358654    -1.354282     2.135865
 H    -3.864476    -0.413987     1.895017
 H    -2.459856    -1.092952     2.705671
 H    -4.012146    -1.926741     2.802369
 C    -4.209643    -5.526134    -0.518805
 H    -3.615662    -6.348652    -0.097203
 H    -4.397845    -5.770299    -1.570231
 H    -5.171271    -5.518916     0.005872
  102
6(1)(thf)2, -1915.599255 a.u.
 B     1.953555     0.311710    -0.058583
 C    -1.792976    -1.212960    -0.058595
 C    -2.014007    -2.425505     0.082989
 C     2.908663    -0.836455    -0.566532
 C     1.843976     0.656996     1.481458
 C    -2.256303    -3.826027     0.241187
 C     4.225860    -0.999072    -0.043585
 C     5.058763    -2.007730    -0.538557
 H     6.068081    -2.095630    -0.140075
 C     4.638027    -2.908717    -1.518802
 C     3.350622    -2.748889    -2.034015
 H     2.999708    -3.432256    -2.805356
 C     2.498959    -1.730274    -1.598044
 C     4.816181    -0.097762     1.026407
 H     4.367433    -0.279104     2.008398
 H     4.676575     0.965088     0.805127
 H     5.893319    -0.274658     1.115269
 C     1.135003    -1.633953    -2.244394
 H     0.978480    -2.464902    -2.940783
 H     1.051302    -0.708877    -2.828721
 H     0.309654    -1.647193    -1.523461
 C     5.536728    -4.026053    -1.992248
 H     5.347802    -4.275630    -3.042262
 H     5.371779    -4.941529    -1.407672
 H     6.594831    -3.761728    -1.889326
 C     1.532279    -0.341213     2.448375
 C     1.496182    -0.007144     3.808294
 H     1.250112    -0.785781     4.528471
 C     1.788082     1.278560     4.272636
 C     2.104056     1.971871     1.951859
 C     1.202430    -1.766165     2.059399
 H     2.017793    -2.230560     1.496729
 H     0.303433    -1.812102     1.432389
 H     1.019540    -2.375040     2.951315
 C     2.088531     2.256954     3.321523
 H     2.325948     3.266646     3.653843
 C     1.814305     1.589301     5.751274
 H     2.798967     1.368959     6.185649
 H     1.079366     0.991474     6.301681
 H     1.605790     2.647547     5.944041
 C     2.437669     3.104537     1.000986
 H     2.786431     3.986074     1.549629
 H     1.553764     3.409246     0.426696
 H     3.213167     2.839738     0.274368
 C    -2.332776    -4.684607    -0.877786
 H    -2.198875    -4.260855    -1.869129
 C    -2.571293    -6.048239    -0.722362
 H    -2.624427    -6.687558    -1.600757
 C    -2.740496    -6.597131     0.551834
 H    -2.925888    -7.661483     0.671280
 C    -2.667433    -5.763034     1.670873
 H    -2.796167    -6.178988     2.667642
 C    -2.429685    -4.398639     1.520515
 H    -2.372189    -3.753022     2.392256
 B     1.189273     1.304525    -1.248795
 C    -0.312517     2.453867    -2.624439
 C     1.177453     2.832072    -2.999743
 C    -0.991279     1.525891    -3.638491
 H    -0.406714     0.620841    -3.820227
 H    -1.145199     2.038118    -4.594304
 H    -1.966985     1.228690    -3.249043
 C    -1.226260     3.645429    -2.334756
 H    -2.221469     3.280788    -2.066465
 H    -1.326339     4.278430    -3.223995
 H    -0.849113     4.260945    -1.514498
 C     1.540510     2.636348    -4.474281
 H     2.600160     2.870618    -4.616613
 H     0.955784     3.303834    -5.117497
 H     1.379029     1.606728    -4.799645
 C     1.600812     4.241555    -2.562986
 H     1.386053     4.426500    -1.507739
 H     1.099631     5.012242    -3.158064
 H     2.680572     4.345236    -2.707763
Li    -1.801519     0.812592    -0.360382
 O    -3.606418     1.179408    -1.388446
 C    -4.232632     0.038396    -2.042147
 H    -4.091224     0.132755    -3.125896
 H    -3.705265    -0.846784    -1.680201
 C    -5.724315     0.070699    -1.650471
 H    -6.088951    -0.917980    -1.358063
 H    -6.339199     0.420691    -2.487523
 C    -5.772127     1.084906    -0.492810
 H    -6.737931     1.592866    -0.405453
 H    -5.551849     0.591544     0.460083
 C    -4.633472     2.033545    -0.859878
 H    -4.951324     2.756932    -1.627568
 H    -4.200704     2.569664    -0.013280
 O    -2.229286     1.852441     1.320479
 O     1.959803     1.887649    -2.224479
 O    -0.149292     1.688798    -1.372683
 C    -2.826106     1.049663     2.373827
 H    -2.646472     0.002589     2.120397
 H    -3.908597     1.242258     2.386011
 C    -1.568008     3.006502     1.889112
 H    -1.905329     3.899288     1.350515
 H    -0.489192     2.889052     1.750262
 C    -1.937337     3.017563     3.376277
 H    -1.147706     3.460447     3.990251
 H    -2.861315     3.584654     3.543250
 C    -2.162051     1.524162     3.663660
 H    -2.786055     1.344020     4.544760
 H    -1.202169     1.016347     3.804750
  102
TS_6(1)(thf)2-4(thf)2, -1915.592238 a.u.
 B    -1.425561     0.561916     0.401923
 C     1.170339     0.431901    -0.534720
 C     2.091394     1.233412    -0.754685
 C    -2.377133     1.467982    -0.526221
 C    -0.810593     1.142056     1.748918
 C     3.157357     2.148901    -1.022275
 C    -3.541846     2.012382     0.090053
 C    -4.461586     2.754492    -0.658487
 H    -5.343168     3.151184    -0.156585
 C    -4.291032     2.995066    -2.022858
 C    -3.180226     2.418129    -2.635755
 H    -3.037217     2.554527    -3.706962
 C    -2.244354     1.652324    -1.927089
 C    -3.871475     1.788163     1.555613
 H    -3.182623     2.315224     2.223473
 H    -3.831419     0.725869     1.823579
 H    -4.885215     2.141702     1.773551
 C    -1.108624     1.048720    -2.722535
 H    -1.285741     1.170582    -3.797522
 H    -0.991193    -0.019754    -2.515356
 H    -0.144818     1.500354    -2.471759
 C    -5.270227     3.843512    -2.800099
 H    -5.285703     3.568989    -3.860933
 H    -5.009240     4.909619    -2.745434
 H    -6.289264     3.741916    -2.409279
 C    -0.351281     2.491908     1.847356
 C     0.156988     2.982076     3.053993
 H     0.513073     4.010507     3.089797
 C     0.222376     2.203956     4.212015
 C    -0.725309     0.351200     2.929415
 C    -0.360316     3.450854     0.676268
 H    -1.376170     3.759495     0.409901
 H     0.087209     2.993884    -0.209364
 H     0.212061     4.352299     0.920522
 C    -0.226604     0.887142     4.124097
 H    -0.193375     0.257231     5.012114
 C     0.743485     2.776784     5.508909
 H     0.024536     3.478348     5.953248
 H     1.677145     3.331540     5.356298
 H     0.933766     1.990624     6.247570
 C    -1.179569    -1.093520     2.978308
 H    -1.027666    -1.510793     3.980428
 H    -0.613667    -1.715684     2.274562
 H    -2.240382    -1.207418     2.734667
 C     2.999190     3.205759    -1.946111
 H     2.042964     3.324276    -2.447427
 C     4.043824     4.087989    -2.211984
 H     3.894886     4.896008    -2.924376
 C     5.277188     3.940988    -1.570962
 H     6.090687     4.630292    -1.781305
 C     5.452319     2.901167    -0.654021
 H     6.406104     2.779521    -0.145658
 C     4.408891     2.019526    -0.379956
 H     4.544991     1.218499     0.341487
 B    -1.779913    -1.082870     0.060994
 C    -1.783978    -3.164529    -1.000759
 C    -3.088032    -2.995050    -0.129658
 C    -2.015515    -2.926582    -2.498253
 H    -2.527562    -1.977232    -2.678472
 H    -2.609635    -3.732620    -2.941547
 H    -1.048385    -2.894405    -3.009125
 C    -1.020198    -4.471250    -0.796058
 H    -0.098541    -4.451868    -1.387032
 H    -1.620905    -5.324996    -1.130542
 H    -0.752977    -4.629474     0.251336
 C    -4.398420    -3.264963    -0.871671
 H    -5.240245    -3.086346    -0.195271
 H    -4.451614    -4.305619    -1.212676
 H    -4.517241    -2.605170    -1.733540
 C    -3.064771    -3.796908     1.179051
 H    -2.145790    -3.624363     1.746177
 H    -3.161769    -4.871959     0.992303
 H    -3.907189    -3.480225     1.801931
Li     0.975500    -1.621453    -0.465905
 O     1.966894    -2.487701    -2.009850
 C     1.883484    -1.704210    -3.237369
 H     1.139355    -2.169842    -3.891727
 H     1.552523    -0.701003    -2.955560
 C     3.294400    -1.696786    -3.838262
 H     3.509360    -0.760761    -4.361584
 H     3.421240    -2.521943    -4.549534
 C     4.183216    -1.911894    -2.602888
 H     5.170759    -2.316510    -2.846025
 H     4.313591    -0.969910    -2.059581
 C     3.337844    -2.883519    -1.782096
 H     3.473016    -3.920277    -2.123242
 H     3.515557    -2.834678    -0.705419
 O     1.904648    -2.314213     1.194015
 O    -3.052960    -1.587014     0.219346
 O    -0.952725    -2.055813    -0.520710
 C     2.575812    -1.344557     2.050486
 H     1.982616    -0.429943     2.048344
 H     3.558950    -1.128854     1.613865
 C     1.872817    -3.606891     1.832077
 H     2.164096    -4.363884     1.096422
 H     0.845448    -3.814391     2.159924
 C     2.828105    -3.508505     3.024390
 H     2.560154    -4.197543     3.831148
 H     3.854847    -3.733554     2.711365
 C     2.698674    -2.027056     3.412032
 H     3.552254    -1.654923     3.986454
 H     1.791848    -1.860507     4.003846
  102
4(thf)2, -1915.636412 a.u.
 B     1.287480     0.306908     0.238557
 C    -0.133064     0.371792     0.979886
 C    -1.237130     0.525738     1.502463
 C     2.466074    -0.542051     1.080429
 C     1.607008     1.924390    -0.017836
 C    -2.392691     0.701215     2.332632
 C     3.847605    -0.316824     0.795620
 C     4.851240    -1.018503     1.475955
 H     5.891357    -0.803569     1.232293
 C     4.570794    -1.988750     2.437424
 C     3.226845    -2.267500     2.668107
 H     2.965904    -3.051164     3.379196
 C     2.191050    -1.583229     2.012434
 C     4.330131     0.658527    -0.261922
 H     4.207401     1.702645     0.041851
 H     3.791085     0.529462    -1.203716
 H     5.395062     0.494018    -0.464022
 C     0.789851    -2.062371     2.349785
 H     0.840284    -3.004207     2.909207
 H     0.187827    -2.239450     1.453037
 H     0.234719    -1.343605     2.960706
 C     5.671579    -2.704520     3.185242
 H     5.335182    -3.678359     3.559543
 H     6.014055    -2.124898     4.054172
 H     6.548243    -2.872811     2.548313
 C     1.884575     2.771214     1.096653
 C     2.097415     4.144021     0.925924
 H     2.312527     4.752616     1.803959
 C     2.042989     4.759494    -0.326619
 C     1.541646     2.561456    -1.284888
 C     1.985238     2.241054     2.513854
 H     2.846374     1.576092     2.636863
 H     1.100388     1.662927     2.796211
 H     2.090771     3.067201     3.226157
 C     1.757209     3.943799    -1.418112
 H     1.707123     4.390309    -2.410986
 C     2.294203     6.241506    -0.484674
 H     1.685213     6.832028     0.211714
 H     2.063729     6.580295    -1.500951
 H     3.343520     6.496979    -0.284000
 C     1.262165     1.807710    -2.572409
 H     1.199616     2.502894    -3.418521
 H     0.315342     1.254448    -2.533653
 H     2.045138     1.078345    -2.802854
 C    -2.270669     0.591391     3.736014
 H    -1.294080     0.383602     4.162390
 C    -3.377597     0.755383     4.565306
 H    -3.255922     0.669705     5.642112
 C    -4.635610     1.033646     4.023514
 H    -5.496324     1.165042     4.673502
 C    -4.773291     1.149419     2.638136
 H    -5.744711     1.377695     2.205578
 C    -3.669163     0.985392     1.801961
 H    -3.782060     1.082194     0.726789
 B     1.130571    -0.776925    -1.102477
 C     0.155272    -2.433271    -2.474650
 C     1.728388    -2.512795    -2.520061
 C    -0.551964    -3.750230    -2.157080
 H    -0.213546    -4.169310    -1.206892
 H    -0.367361    -4.489370    -2.945445
 H    -1.632678    -3.584083    -2.094027
 C    -0.460620    -1.801193    -3.728832
 H    -1.532677    -1.644670    -3.566712
 H    -0.346442    -2.451633    -4.602504
 H    -0.000329    -0.834741    -3.954179
 C     2.314915    -3.620367    -1.631098
 H     3.397925    -3.479719    -1.570384
 H     2.115564    -4.618397    -2.037305
 H     1.924190    -3.566853    -0.610677
 C     2.329465    -2.605100    -3.923550
 H     2.049777    -1.750069    -4.543752
 H     2.013347    -3.525076    -4.429470
 H     3.421121    -2.619581    -3.846772
Li    -1.595494    -0.478827    -0.645072
 O    -3.053606    -1.789361    -0.297494
 C    -2.872535    -2.729756     0.798059
 H    -2.032702    -3.380437     0.544465
 H    -2.625484    -2.160757     1.699784
 C    -4.207272    -3.463458     0.932809
 H    -4.381161    -3.817707     1.952889
 H    -4.244589    -4.328402     0.259654
 C    -5.211342    -2.389225     0.486611
 H    -6.170359    -2.800231     0.157153
 H    -5.396737    -1.680340     1.300868
 C    -4.452866    -1.698729    -0.647947
 H    -4.607427    -2.209391    -1.608312
 H    -4.708006    -0.641920    -0.764641
 O    -2.392704     1.072397    -1.656487
 O     2.125201    -1.252711    -1.933437
 O    -0.064671    -1.503993    -1.363791
 C    -2.125718     2.460138    -1.270155
 H    -1.108225     2.517509    -0.883646
 H    -2.827218     2.727231    -0.472305
 C    -2.995911     1.037346    -2.970639
 H    -3.817648     0.314172    -2.952266
 H    -2.245972     0.698950    -3.695949
 C    -3.442011     2.470184    -3.262457
 H    -3.495529     2.677644    -4.335440
 H    -4.430648     2.660801    -2.827584
 C    -2.364857     3.286684    -2.531882
 H    -2.680553     4.307787    -2.299111
 H    -1.449998     3.342293    -3.131897
  102
TS_4(thf)2-7(thf)2, -1915.596356 a.u.
 B    -1.572326     0.247664    -0.332772
 C    -0.300557    -0.435897    -0.699699
 C     0.886810    -0.888973    -0.947426
 C    -3.016535    -0.465207    -0.553121
 C    -1.457459     1.875572    -0.332161
 C     1.572349    -1.090741    -2.219997
 C    -4.177860    -0.063020     0.165076
 C    -5.432427    -0.620247    -0.113772
 H    -6.294027    -0.280744     0.459775
 C    -5.614090    -1.591793    -1.095738
 C    -4.480008    -2.005816    -1.792093
 H    -4.584713    -2.769418    -2.561695
 C    -3.206793    -1.475587    -1.543190
 C    -4.138486     0.945092     1.292860
 H    -3.666930     1.885256     0.997739
 H    -3.580028     0.554344     2.152203
 H    -5.151004     1.171010     1.644587
 C    -2.082335    -2.051089    -2.381341
 H    -2.488658    -2.692908    -3.171253
 H    -1.399792    -2.658383    -1.778283
 H    -1.474393    -1.277394    -2.857685
 C    -6.981821    -2.150755    -1.411627
 H    -6.923640    -3.194711    -1.740791
 H    -7.470691    -1.585792    -2.217712
 H    -7.644653    -2.107605    -0.539878
 C    -1.606555     2.509925    -1.599737
 C    -1.542415     3.902784    -1.720840
 H    -1.667857     4.349055    -2.706671
 C    -1.332736     4.735464    -0.619369
 C    -1.215995     2.723714     0.778411
 C    -1.822354     1.707908    -2.866417
 H    -2.692833     1.048965    -2.786751
 H    -0.958375     1.068899    -3.086270
 H    -1.974714     2.369972    -3.725805
 C    -1.167590     4.119352     0.620127
 H    -1.008925     4.740752     1.501435
 C    -1.316178     6.239926    -0.764243
 H    -0.756019     6.554035    -1.653366
 H    -0.861907     6.722468     0.108398
 H    -2.332175     6.644620    -0.868222
 C    -0.981653     2.194312     2.178069
 H    -1.052512     3.003201     2.914960
 H     0.005130     1.732494     2.277610
 H    -1.711934     1.430111     2.455027
 C     1.734349    -2.383094    -2.768599
 H     1.284744    -3.229784    -2.255563
 C     2.436108    -2.582951    -3.956815
 H     2.525864    -3.589534    -4.359867
 C     3.017340    -1.505901    -4.633160
 H     3.566880    -1.664440    -5.556962
 C     2.868337    -0.220155    -4.105877
 H     3.296928     0.633538    -4.627052
 C     2.157955    -0.012422    -2.923028
 H     2.031162     0.995963    -2.537979
 B    -0.657067    -0.888577     1.048644
 C     0.369012    -1.804050     2.942325
 C    -1.099393    -2.359163     2.776450
 C     1.443935    -2.815380     2.532110
 H     1.271424    -3.189580     1.518640
 H     1.467413    -3.668426     3.218047
 H     2.428460    -2.337797     2.558690
 C     0.696432    -1.227303     4.319210
 H     1.722257    -0.842198     4.325855
 H     0.626642    -2.002613     5.090861
 H     0.025046    -0.408762     4.586720
 C    -1.230257    -3.882191     2.840945
 H    -2.274849    -4.158512     2.667556
 H    -0.936692    -4.263231     3.826117
 H    -0.623583    -4.374392     2.077683
 C    -2.113062    -1.718215     3.735864
 H    -2.054932    -0.626220     3.712396
 H    -1.959330    -2.052664     4.767762
 H    -3.121245    -2.006269     3.424069
Li     2.031384    -0.337117     0.782522
 O     3.876839    -1.216179     0.754210
 C     4.028119    -2.522298     0.132215
 H     4.196004    -3.268691     0.917474
 H     3.087381    -2.737145    -0.376664
 C     5.223502    -2.418647    -0.839077
 H     4.971580    -2.807966    -1.828591
 H     6.081153    -2.983314    -0.457068
 C     5.537013    -0.910141    -0.872701
 H     6.594408    -0.697261    -1.058565
 H     4.937973    -0.415159    -1.643677
 C     5.078744    -0.460081     0.511240
 H     5.826807    -0.700317     1.282340
 H     4.811102     0.594877     0.582871
 O     2.598899     1.550473     1.084214
 O    -1.453529    -1.935901     1.439452
 O     0.399979    -0.701879     1.970948
 C     2.429134     2.614619     0.102910
 H     1.430549     2.526242    -0.329593
 H     3.181314     2.464165    -0.680856
 C     3.006616     2.102325     2.354204
 H     3.747677     1.426421     2.792971
 H     2.135800     2.153706     3.019707
 C     3.551148     3.493380     2.032984
 H     3.501807     4.169211     2.892074
 H     4.597245     3.428841     1.709234
 C     2.646831     3.924349     0.866888
 H     3.096696     4.697930     0.237696
 H     1.689226     4.303319     1.237647
  102
7(thf)2, -1915.641116 a.u.
 B    -1.729367     0.090352    -0.011025
 C    -0.171894    -0.059107    -0.169138
 C     0.810345     0.867073     0.149859
 C    -2.486639     1.438454    -0.384495
 C    -2.558791    -1.199146     0.452512
 C     0.541856     2.168997     0.766043
 C    -3.392894     2.074899     0.507959
 C    -4.062338     3.241961     0.128488
 H    -4.737593     3.714363     0.840578
 C    -3.897674     3.814183    -1.134537
 C    -3.015414     3.187667    -2.014570
 H    -2.871090     3.610334    -3.008127
 C    -2.303543     2.034754    -1.661536
 C    -3.625334     1.563295     1.913921
 H    -2.725708     1.694024     2.528474
 H    -3.884011     0.500685     1.927886
 H    -4.435622     2.116449     2.400882
 C    -1.356185     1.471523    -2.705646
 H    -1.620151     1.845494    -3.701783
 H    -1.362953     0.378895    -2.744484
 H    -0.321847     1.770678    -2.498957
 C    -4.668317     5.049668    -1.537874
 H    -4.220731     5.533244    -2.412991
 H    -4.700785     5.785064    -0.725326
 H    -5.709195     4.808005    -1.793854
 C    -2.330577    -1.833036     1.703471
 C    -3.044533    -2.983758     2.061946
 H    -2.854507    -3.437224     3.034197
 C    -3.989222    -3.563851     1.214989
 C    -3.512818    -1.799729    -0.413651
 C    -1.352935    -1.281119     2.722983
 H    -1.752654    -0.387440     3.220060
 H    -0.404977    -0.991467     2.260845
 H    -1.148878    -2.021455     3.505100
 C    -4.197278    -2.956529    -0.025166
 H    -4.915304    -3.396497    -0.716176
 C    -4.775235    -4.785172     1.632446
 H    -4.218391    -5.394726     2.353190
 H    -5.022066    -5.418307     0.772517
 H    -5.724994    -4.506761     2.109985
 C    -3.774587    -1.268071    -1.807813
 H    -4.620057    -1.788450    -2.270899
 H    -2.900033    -1.425268    -2.452099
 H    -3.994494    -0.197079    -1.807893
 C     0.851318     3.372189     0.085123
 H     1.187813     3.316739    -0.948426
 C     0.706701     4.615485     0.692986
 H     0.926111     5.517159     0.124309
 C     0.292623     4.716635     2.026392
 H     0.196491     5.687884     2.504114
 C     0.006681     3.545221     2.728497
 H    -0.321554     3.599431     3.764964
 C     0.117072     2.297549     2.110432
 H    -0.119116     1.399104     2.674296
 B     0.386722    -1.369159    -0.766149
 C     1.967320    -2.845630    -1.631378
 C     0.521250    -3.465247    -1.715664
 C     2.453738    -2.256421    -2.962211
 H     1.702525    -1.589873    -3.397279
 H     2.681916    -3.042656    -3.689795
 H     3.365358    -1.677176    -2.784773
 C     3.034340    -3.770869    -1.049901
 H     3.996484    -3.248906    -1.001585
 H     3.164758    -4.654987    -1.684582
 H     2.774524    -4.106799    -0.043208
 C     0.153819    -4.067030    -3.071762
 H    -0.874134    -4.441511    -3.035573
 H     0.811974    -4.907259    -3.322372
 H     0.212619    -3.325340    -3.871830
 C     0.220739    -4.472268    -0.595191
 H     0.485359    -4.065551     0.385916
 H     0.757429    -5.416362    -0.740874
 H    -0.853625    -4.677452    -0.587443
Li     2.701600    -0.075450    -0.062314
 O     4.075940     0.662751    -1.336606
 C     3.519848     1.410264    -2.451937
 H     3.721245     0.862987    -3.379656
 H     2.439595     1.455389    -2.288843
 C     4.189928     2.799653    -2.430227
 H     3.467434     3.604992    -2.589555
 H     4.951428     2.872694    -3.214826
 C     4.845584     2.857437    -1.037936
 H     5.718001     3.517318    -1.002065
 H     4.121202     3.191933    -0.287201
 C     5.199639     1.391696    -0.804007
 H     6.113495     1.106806    -1.346961
 H     5.299775     1.101861     0.243541
 O     3.747854    -0.343282     1.641031
 O    -0.319152    -2.312568    -1.481774
 O     1.756218    -1.728707    -0.715703
 C     3.399974     0.495645     2.771087
 H     2.581880     1.147284     2.460052
 H     4.271698     1.108574     3.042079
 C     4.152640    -1.653328     2.109786
 H     5.168890    -1.856967     1.754089
 H     3.471999    -2.388191     1.668403
 C     4.049679    -1.616928     3.642545
 H     3.728971    -2.577373     4.056852
 H     5.018958    -1.364851     4.088302
 C     3.040919    -0.482013     3.885210
 H     3.125503    -0.035675     4.880512
 H     2.013758    -0.840929     3.753326
  102
TS_7(thf)2-5a(thf)2, -1915.618444 a.u.
 B    -1.953107    -0.056090    -0.002315
 C    -0.421929     0.028387     0.257466
 C     0.655178    -0.811788     0.308243
 C    -2.781601    -1.373013     0.316088
 C    -2.679242     1.276849    -0.498679
 C     0.708157    -2.196126    -0.191750
 C    -3.633412    -1.953576    -0.665195
 C    -4.356885    -3.114985    -0.380126
 H    -4.994122    -3.540826    -1.154025
 C    -4.294807    -3.737984     0.868517
 C    -3.467851    -3.164031     1.833627
 H    -3.409978    -3.621913     2.820356
 C    -2.703508    -2.018181     1.579222
 C    -3.756490    -1.381433    -2.063483
 H    -2.805986    -1.453502    -2.608841
 H    -4.046069    -0.326503    -2.054988
 H    -4.503492    -1.933126    -2.644153
 C    -1.822147    -1.521580     2.708957
 H    -2.228743    -1.839143     3.676458
 H    -1.699906    -0.437354     2.733103
 H    -0.811011    -1.939017     2.624970
 C    -5.078100    -4.998297     1.152946
 H    -5.284755    -5.109218     2.223156
 H    -4.525205    -5.892951     0.834506
 H    -6.035920    -5.005331     0.619980
 C    -2.301710     1.939406    -1.695132
 C    -2.917176     3.138608    -2.073761
 H    -2.612046     3.616697    -3.003940
 C    -3.905454     3.738819    -1.293108
 C    -3.688214     1.888092     0.295173
 C    -1.266744     1.354045    -2.633605
 H    -1.683814     0.525102    -3.222072
 H    -0.407119     0.960012    -2.084078
 H    -0.913532     2.109665    -3.345123
 C    -4.267190     3.097098    -0.106334
 H    -5.025674     3.551153     0.529841
 C    -4.575898     5.023039    -1.723077
 H    -5.539120     4.827219    -2.214142
 H    -3.956207     5.580481    -2.434151
 H    -4.779536     5.676596    -0.866982
 C    -4.147770     1.292482     1.611778
 H    -4.916907     1.921898     2.072021
 H    -3.322705     1.205758     2.329077
 H    -4.563825     0.288851     1.481681
 C     1.211392    -3.240606     0.614672
 H     1.516314    -3.010009     1.633036
 C     1.282851    -4.550559     0.143292
 H     1.647701    -5.338604     0.798872
 C     0.893625    -4.856449    -1.164737
 H     0.963933    -5.875324    -1.536289
 C     0.407551    -3.835345    -1.984823
 H     0.088994    -4.060385    -3.000696
 C     0.306045    -2.529099    -1.503708
 H    -0.095101    -1.745301    -2.142106
 B     0.504773     0.899433     1.109540
 C     2.024797     2.590957     1.765927
 C     0.818898     2.479997     2.776161
 C     3.312564     1.965726     2.321800
 H     3.131894     0.949120     2.684288
 H     3.721946     2.559321     3.146421
 H     4.070972     1.921208     1.532722
 C     2.316493     4.003495     1.255681
 H     3.155132     3.978735     0.549803
 H     2.592507     4.671929     2.079964
 H     1.452383     4.426175     0.738294
 C     1.208966     2.519395     4.255960
 H     0.308152     2.409828     4.868837
 H     1.683163     3.472460     4.520266
 H     1.888486     1.704082     4.515777
 C    -0.280985     3.523516     2.507969
 H    -0.592310     3.514941     1.458743
 H     0.038854     4.538134     2.771848
 H    -1.155996     3.270885     3.115269
Li     2.536542     0.237383    -0.109873
 O     4.284874    -0.583213     0.367004
 C     4.450223    -1.690508     1.291874
 H     4.086946    -1.382171     2.277613
 H     3.826067    -2.510955     0.929454
 C     5.949630    -2.033391     1.286765
 H     6.124958    -3.110921     1.353759
 H     6.458847    -1.557384     2.132587
 C     6.440036    -1.423070    -0.037449
 H     7.510352    -1.195602    -0.037697
 H     6.228593    -2.096267    -0.876354
 C     5.569311    -0.173264    -0.135574
 H     5.969616     0.638707     0.490411
 H     5.417251     0.203625    -1.148796
 O     2.976292     0.676083    -2.005572
 O     0.277867     1.187958     2.477989
 O     1.563353     1.792606     0.645175
 C     3.020948    -0.330627    -3.042080
 H     2.600489    -1.252656    -2.633304
 H     4.068535    -0.507359    -3.326916
 C     2.660154     1.972093    -2.579691
 H     3.451194     2.676668    -2.301547
 H     1.719364     2.309412    -2.137408
 C     2.560408     1.752913    -4.095886
 H     1.805376     2.397503    -4.555096
 H     3.521357     1.960171    -4.581473
 C     2.220922     0.256813    -4.202051
 H     2.496321    -0.180946    -5.166312
 H     1.150114     0.093208    -4.041117
  102
5a(thf)2, -1915.648480 a.u.
 B    -2.504439    -0.007380    -0.411945
 C    -1.196425    -0.548910    -0.604993
 C     0.063264    -1.039049    -0.616497
 C    -3.867261    -0.827055    -0.656690
 C    -2.499409     1.486548     0.213564
 C     0.896081    -1.083433    -1.860570
 C    -5.050208    -0.195319    -1.138696
 C    -6.232642    -0.923464    -1.323446
 C    -6.319954    -2.287516    -1.047063
 C    -5.163191    -2.916581    -0.588654
 C    -3.960096    -2.225340    -0.395773
 C    -5.107545     1.275871    -1.502998
 C    -2.782251    -3.040559     0.090933
 C    -7.617128    -3.044788    -1.214767
 C    -2.858296     1.647831     1.581464
 C    -2.844119     2.909635     2.182267
 C    -2.489036     4.063634     1.473514
 C    -2.123428     2.651265    -0.494603
 C    -3.265106     0.451470     2.415682
 C    -2.132623     3.908775     0.134509
 C    -2.522240     5.424520     2.131881
 C    -1.718530     2.610552    -1.955449
 C     0.535454    -0.343605    -3.008961
 C     1.285152    -0.396698    -4.178688
 C     2.432131    -1.199362    -4.261274
 C     2.797801    -1.958731    -3.151802
 C     2.046649    -1.898593    -1.968578
 B     0.652221    -1.438264     0.746360
 O     2.031557    -1.250768     1.059168
 O    -0.003920    -1.923088     1.852220
 C     0.866816    -1.871639     3.004493
 C     2.300164    -1.881662     2.349591
 C     3.362615    -1.070625     3.087788
 C     2.823847    -3.293496     2.053679
 C     0.551146    -0.571488     3.757944
 C     0.559072    -3.076868     3.893489
Li     2.973168    -0.257924    -0.309950
 O     2.617162     1.658867    -0.321857
 C     2.639970     2.451471    -1.527487
 C     2.499470     3.898421    -1.041306
 C     1.672129     3.771022     0.266638
 C     1.604452     2.254815     0.534155
 O     4.931873    -0.362097    -0.297854
 C     5.773982    -1.295278    -1.027549
 C     7.211485    -0.783443    -0.868480
 C     7.007304     0.716980    -0.601899
 C     5.740146     0.708686     0.247983
 H    -7.113338    -0.403872    -1.699919
 H    -5.192773    -3.984283    -0.372693
 H    -4.980582     1.926656    -0.632079
 H    -4.326544     1.551160    -2.219212
 H    -6.073143     1.517124    -1.961940
 H    -3.105033    -4.047894     0.380631
 H    -2.018401    -3.148210    -0.688878
 H    -2.280839    -2.575725     0.943693
 H    -7.439276    -4.093746    -1.479428
 H    -8.210378    -3.042737    -0.289087
 H    -8.242770    -2.600988    -1.997963
 H    -3.126274     2.997770     3.231497
 H    -4.186844    -0.004703     2.036546
 H    -2.498172    -0.330832     2.381032
 H    -3.431252     0.736094     3.461532
 H    -1.872945     4.792766    -0.449461
 H    -1.997787     5.421956     3.096136
 H    -2.055413     6.187505     1.498809
 H    -3.551733     5.751160     2.332236
 H    -2.056204     3.510732    -2.484623
 H    -0.626643     2.560334    -2.074616
 H    -2.126957     1.732814    -2.460964
 H    -0.372709     0.247930    -2.955466
 H     0.970100     0.184326    -5.042949
 H     3.006709    -1.250930    -5.182276
 H     3.650287    -2.632743    -3.210233
 H     2.312739    -2.556800    -1.143781
 H     3.069498    -0.024102     3.201299
 H     3.542498    -1.487507     4.085240
 H     4.306886    -1.105496     2.533327
 H     3.724484    -3.222588     1.433756
 H     3.087045    -3.825226     2.973839
 H     2.081334    -3.886584     1.511370
 H    -0.511385    -0.563568     4.016182
 H     1.133464    -0.485763     4.681894
 H     0.743683     0.308497     3.136329
 H     0.631500    -4.016178     3.340697
 H     1.239514    -3.118509     4.752297
 H    -0.463144    -2.992174     4.274623
 H     3.580980     2.237938    -2.041907
 H     1.805917     2.149379    -2.172385
 H     3.485488     4.328161    -0.835623
 H     2.010745     4.528685    -1.789718
 H     0.662221     4.174582     0.162340
 H     2.160888     4.301676     1.089007
 H     0.626276     1.837208     0.274282
 H     1.853630     1.973595     1.559609
 H     5.624455    -2.297319    -0.613129
 H     5.445052    -1.293127    -2.071036
 H     7.697826    -1.258283    -0.008721
 H     7.820474    -0.985881    -1.754019
 H     6.833468     1.256651    -1.540232
 H     7.853688     1.182986    -0.089080
 H     5.145278     1.622359     0.197275
 H     5.964776     0.486446     1.300182
  102
TS_5a(thf)2-5(thf)2, -1915.647884 a.u.
 B    -2.423649     0.025784    -0.453586
 C    -1.133589    -0.573733    -0.597829
 C     0.099898    -1.123113    -0.569350
 C    -3.817199    -0.742429    -0.695094
 C    -2.369562     1.541520     0.114899
 C     0.954204    -1.252215    -1.796468
 C    -4.972974    -0.074841    -1.196351
 C    -6.182549    -0.759365    -1.371750
 C    -6.325645    -2.112831    -1.068093
 C    -5.196677    -2.777461    -0.591863
 C    -3.967787    -2.130719    -0.406721
 C    -4.974078     1.389313    -1.592778
 C    -2.827879    -2.983569     0.104186
 C    -7.651915    -2.820268    -1.225157
 C    -2.723958     1.769402     1.474329
 C    -2.672457     3.054418     2.022291
 C    -2.282883     4.166927     1.265865
 C    -1.956984     2.663567    -0.640574
 C    -3.170027     0.620323     2.353788
 C    -1.926604     3.945595    -0.064422
 C    -2.291856     5.557060     1.862402
 C    -1.558925     2.547880    -2.099430
 C     0.741267    -0.440214    -2.933051
 C     1.487456    -0.603934    -4.096322
 C     2.478506    -1.592050    -4.177722
 C     2.707599    -2.408327    -3.070534
 C     1.965341    -2.233823    -1.895393
 B     0.643634    -1.550735     0.804830
 O     2.016682    -1.376989     1.146101
 O    -0.039160    -2.056847     1.883689
 C     0.813143    -2.059414     3.050982
 C     2.259591    -2.047562     2.421369
 C     3.301812    -1.260990     3.212683
 C     2.793133    -3.447887     2.091265
 C     0.485856    -0.794285     3.857026
 C     0.487794    -3.301426     3.881661
Li     2.810433    -0.281314    -0.262131
 O     2.492779     1.615645     0.014772
 C     2.875994     2.624907    -0.953106
 C     2.054949     3.877363    -0.616807
 C     1.709097     3.675130     0.867260
 C     1.506859     2.166134     0.936133
 O     4.745800    -0.276696    -0.649532
 C     5.363633    -0.213296    -1.961682
 C     6.863121    -0.106557    -1.693594
 C     6.894022     0.715866    -0.395593
 C     5.683345     0.166636     0.363730
 H    -7.040406    -0.213015    -1.762713
 H    -5.269700    -3.838409    -0.354176
 H    -4.822387     2.054130    -0.736638
 H    -4.184326     1.618967    -2.315281
 H    -5.930232     1.656724    -2.056939
 H    -3.192961    -3.973181     0.404414
 H    -2.060363    -3.132260    -0.665050
 H    -2.317936    -2.527033     0.956194
 H    -7.516050    -3.885623    -1.445170
 H    -8.256667    -2.755084    -0.309270
 H    -8.247537    -2.382090    -2.034554
 H    -2.954409     3.195819     3.065700
 H    -4.111121     0.187029     1.995441
 H    -2.434564    -0.192304     2.342364
 H    -3.318611     0.947829     3.389617
 H    -1.636856     4.796147    -0.682663
 H    -1.852304     5.570670     2.867748
 H    -1.732261     6.265327     1.240696
 H    -3.314358     5.947305     1.958516
 H    -1.906719     3.415489    -2.674651
 H    -0.467406     2.500067    -2.221805
 H    -1.962592     1.640474    -2.553551
 H    -0.056256     0.293199    -2.883850
 H     1.286566     0.032183    -4.955824
 H     3.044575    -1.731909    -5.095079
 H     3.447510    -3.204864    -3.121884
 H     2.131315    -2.912784    -1.062307
 H     3.014801    -0.213851     3.335056
 H     3.439424    -1.698583     4.207931
 H     4.268626    -1.295924     2.698789
 H     3.700981    -3.355102     1.485423
 H     3.044350    -4.005948     2.999148
 H     2.060863    -4.027315     1.520979
 H    -0.580984    -0.797369     4.097616
 H     1.052268    -0.750578     4.793668
 H     0.689004     0.112461     3.279415
 H     0.567841    -4.216374     3.290541
 H     1.154336    -3.381259     4.748542
 H    -0.540297    -3.230457     4.249598
 H     3.954072     2.799275    -0.847189
 H     2.676853     2.240916    -1.959225
 H     2.612665     4.798611    -0.810511
 H     1.135989     3.903309    -1.210066
 H     0.808342     4.215052     1.168252
 H     2.543162     3.986007     1.508681
 H     0.505083     1.871612     0.609101
 H     1.710581     1.735004     1.919225
 H     5.060065    -1.102339    -2.515691
 H     4.985137     0.673135    -2.487201
 H     7.295516    -1.100600    -1.529810
 H     7.401070     0.368456    -2.519075
 H     6.758145     1.781039    -0.616568
 H     7.823728     0.603027     0.169443
 H     5.183797     0.910629     0.991094
 H     5.952167    -0.698232     0.982366
  102
5(thf)2, -1915.665645 a.u.
 B     1.242358     0.825025     0.224335
 C    -0.174972     0.753534     0.472784
 C    -1.447205     0.969115     0.868122
 C     2.266188    -0.289530     0.786191
 C     1.788772     2.093000    -0.615519
 C    -1.765430     1.827576     2.062118
 C     3.266517    -0.863863    -0.046743
 C     4.157367    -1.824281     0.454430
 H     4.911558    -2.241563    -0.212743
 C     4.127730    -2.239297     1.787638
 C     3.168526    -1.654540     2.617544
 H     3.143693    -1.932171     3.670974
 C     2.247693    -0.707540     2.146111
 C     3.444244    -0.442831    -1.493036
 H     3.883288     0.558060    -1.567542
 H     2.492015    -0.400870    -2.029922
 H     4.107524    -1.138504    -2.021361
 C     1.269617    -0.130124     3.148013
 H     1.517045    -0.456274     4.165193
 H     0.238037    -0.430862     2.937753
 H     1.265096     0.963477     3.131456
 C     5.090861    -3.281509     2.308625
 H     5.257186    -3.169232     3.385750
 H     6.063987    -3.214636     1.808822
 H     4.714945    -4.301566     2.144289
 C     2.776365     2.938600    -0.036694
 C     3.253965     4.058591    -0.726613
 H     4.006570     4.686098    -0.250032
 C     2.793548     4.399938    -2.000361
 C     1.307181     2.459075    -1.897654
 C     3.335773     2.682198     1.348842
 H     3.918483     1.755833     1.394036
 H     2.538433     2.588252     2.095298
 H     3.988286     3.504920     1.661690
 C     1.813607     3.583729    -2.563660
 H     1.424264     3.830429    -3.551119
 C     3.347794     5.596348    -2.739173
 H     3.476949     6.457024    -2.071849
 H     2.687064     5.902929    -3.557704
 H     4.332493     5.381541    -3.177509
 C     0.225116     1.670138    -2.604434
 H     0.157559     1.959019    -3.660611
 H    -0.757495     1.834904    -2.146880
 H     0.411291     0.592171    -2.550331
 C    -0.908117     2.870277     2.454726
 H    -0.019749     3.061418     1.859800
 C    -1.190503     3.654144     3.572042
 H    -0.513960     4.459804     3.848374
 C    -2.339169     3.414741     4.332346
 H    -2.558619     4.025303     5.204711
 C    -3.204780     2.387879     3.953268
 H    -4.104564     2.191686     4.532443
 C    -2.922503     1.608905     2.829506
 H    -3.614026     0.822322     2.539107
 B    -2.600431     0.470656    -0.027210
 O    -2.422865    -0.530649    -1.005310
 O    -3.891501     0.947283    -0.051160
 C    -4.535354     0.484422    -1.261349
 C    -3.732107    -0.829780    -1.588071
 C    -3.571132    -1.123467    -3.077261
 H    -3.031104    -0.325221    -3.591089
 H    -4.552907    -1.237992    -3.551016
 H    -3.022443    -2.059601    -3.218367
 C    -4.283200    -2.067439    -0.869462
 H    -3.563696    -2.888076    -0.958841
 H    -5.231157    -2.393702    -1.310075
 H    -4.450364    -1.868516     0.193167
 C    -4.352218     1.587112    -2.315502
 H    -4.756927     2.522099    -1.916880
 H    -4.878510     1.351709    -3.246890
 H    -3.294197     1.751204    -2.543136
 C    -6.022946     0.280888    -0.975005
 H    -6.186149    -0.388338    -0.127132
 H    -6.540225    -0.127810    -1.850871
 H    -6.479533     1.245571    -0.732511
Li    -0.568707    -1.286466    -0.574599
 O     0.202943    -2.296091    -2.169052
 C     1.252291    -3.295345    -2.076124
 H     0.817079    -4.231549    -1.708643
 H     1.978928    -2.929362    -1.348333
 C     1.842650    -3.453451    -3.494713
 H     1.555003    -4.418757    -3.925059
 H     2.934743    -3.403156    -3.489482
 C     1.204560    -2.297438    -4.288906
 H     1.808480    -1.388192    -4.207103
 H     1.071907    -2.530111    -5.349839
 C    -0.120652    -2.106857    -3.558865
 H    -0.556668    -1.112565    -3.662585
 H    -0.860366    -2.858855    -3.872408
 O    -0.765732    -2.725254     0.855049
 C     0.281235    -3.651816     1.244252
 H     1.246482    -3.192919     1.022187
 H     0.164753    -4.570733     0.654288
 C     0.075455    -3.915164     2.735331
 H     0.600435    -3.156730     3.324298
 H     0.444774    -4.900231     3.036458
 C    -1.445091    -3.763035     2.884963
 H    -1.956196    -4.681067     2.570371
 H    -1.758586    -3.532276     3.907403
 C    -1.750082    -2.619367     1.916570
 H    -2.742369    -2.689051     1.465857
 H    -1.644373    -1.637803     2.390425
  102
TS_4(thf)2-4a(thf)2, -1915.615374 a.u.
 B    -1.523984    -0.002804     0.035585
 C    -0.678994     1.287169    -0.385973
 C    -0.096339     2.359278    -0.533879
 C    -1.175425    -1.452381    -0.742607
 C    -3.142396     0.418047    -0.181506
 C     0.550707     3.606064    -0.787608
 C    -1.826987    -2.630270    -0.239349
 C    -1.659936    -3.881275    -0.837950
 H    -2.195076    -4.734488    -0.422056
 C    -0.845456    -4.074752    -1.959651
 C    -0.175994    -2.956682    -2.436752
 H     0.469802    -3.059613    -3.309634
 C    -0.322388    -1.676189    -1.860361
 C    -2.756591    -2.587632     0.954071
 H    -3.634544    -1.966136     0.756186
 H    -2.271294    -2.161643     1.839603
 H    -3.099127    -3.594891     1.215748
 C     0.442991    -0.590435    -2.603216
 H     1.427214    -0.962146    -2.917756
 H     0.568470     0.324991    -2.025546
 H    -0.087220    -0.299972    -3.519600
 C    -0.721493    -5.429618    -2.618123
 H     0.053284    -5.429168    -3.393141
 H    -1.662980    -5.729728    -3.096916
 H    -0.471819    -6.214744    -1.892617
 C    -3.619335     0.601169    -1.515809
 C    -4.956011     0.924033    -1.784588
 H    -5.262636     1.051375    -2.822451
 C    -5.900607     1.092299    -0.775738
 C    -4.110543     0.636750     0.841669
 C    -2.730542     0.483201    -2.737096
 H    -2.446027    -0.555079    -2.937958
 H    -1.809186     1.059131    -2.619452
 H    -3.251028     0.861013    -3.624515
 C    -5.443593     0.953079     0.530778
 H    -6.144960     1.103448     1.350735
 C    -7.347478     1.398710    -1.084873
 H    -7.443911     2.019638    -1.983476
 H    -7.831701     1.927954    -0.256072
 H    -7.926343     0.481620    -1.264945
 C    -3.804595     0.579932     2.323501
 H    -4.724404     0.713472     2.904300
 H    -3.101938     1.360369     2.623836
 H    -3.356764    -0.368356     2.629262
 C     0.876899     3.999148    -2.105294
 H     0.603077     3.345627    -2.928618
 C     1.520358     5.210642    -2.352854
 H     1.752837     5.495466    -3.376244
 C     1.853689     6.064593    -1.296853
 H     2.350109     7.011139    -1.492925
 C     1.528505     5.696084     0.011447
 H     1.770329     6.359049     0.838679
 C     0.885611     4.485740     0.265845
 H     0.620388     4.208460     1.281913
 B    -0.719510    -0.094916     1.584187
 C     0.985231    -0.816592     3.044839
 C     0.171811     0.352018     3.694470
 C     0.526441    -2.205027     3.514167
 H    -0.558669    -2.314949     3.437995
 H     0.821937    -2.391863     4.551997
 H     0.986866    -2.971814     2.883862
 C     2.501379    -0.708343     3.181641
 H     2.987403    -1.516786     2.625480
 H     2.795909    -0.797365     4.233783
 H     2.878190     0.244532     2.806360
 C    -0.299864     0.097940     5.126497
 H    -0.883521     0.955768     5.475226
 H     0.551707    -0.031380     5.805346
 H    -0.937113    -0.786927     5.190514
 C     0.877678     1.713050     3.607546
 H     1.213149     1.918011     2.586092
 H     1.736544     1.775382     4.285407
 H     0.163182     2.493850     3.886174
Li     1.652755    -0.675625     0.015887
 O     2.733749    -2.329360    -0.018879
 C     2.198571    -3.660950     0.141214
 H     2.405698    -3.998054     1.167162
 H     1.122001    -3.607352    -0.017723
 C     2.950452    -4.518396    -0.891486
 H     2.354036    -4.619136    -1.801285
 H     3.149264    -5.522646    -0.505845
 C     4.255495    -3.719971    -1.170861
 H     5.159586    -4.299566    -0.961730
 H     4.298343    -3.404226    -2.217642
 C     4.142142    -2.500268    -0.241711
 H     4.636904    -2.688654     0.723270
 H     4.522894    -1.567020    -0.657398
 O     3.132167     0.657158    -0.554145
 O    -0.986916     0.420543     2.835467
 O     0.595713    -0.684281     1.640422
 C     3.531001     0.962322    -1.920024
 H     2.634605     1.082247    -2.529750
 H     4.103139     0.105726    -2.297719
 C     3.681962     1.657588     0.339789
 H     3.949497     1.155871     1.272037
 H     2.918944     2.418547     0.537818
 C     4.879394     2.243629    -0.402193
 H     5.142344     3.242185    -0.041477
 H     5.755994     1.593919    -0.289804
 C     4.375516     2.241359    -1.852698
 H     5.183753     2.238829    -2.590139
 H     3.746779     3.118717    -2.034315
  102
4a(thf)2, -1915.619187 a.u.
 B    -1.118164    -0.789152    -0.084728
 C    -2.025801     0.420887    -0.586324
 C    -2.781449     1.367572    -0.775093
 C     0.242362    -1.123337    -1.016640
 C    -2.119230    -2.132072     0.029474
 C    -3.679839     2.448725    -1.009633
 C     1.095521    -2.207351    -0.626857
 C     2.154985    -2.646461    -1.435783
 H     2.735227    -3.509894    -1.110535
 C     2.467698    -2.037535    -2.651406
 C     1.698983    -0.930748    -3.009589
 H     1.916331    -0.425170    -3.950332
 C     0.612388    -0.473439    -2.239617
 C     0.883980    -2.970654     0.663647
 H    -0.061778    -3.519280     0.656102
 H     0.845996    -2.298189     1.526883
 H     1.694702    -3.690442     0.827783
 C    -0.162732     0.680580    -2.850901
 H     0.375321     1.079064    -3.719185
 H    -0.346050     1.492780    -2.146712
 H    -1.149269     0.357079    -3.192704
 C     3.554485    -2.573984    -3.555481
 H     3.971891    -1.788593    -4.196236
 H     3.166537    -3.358238    -4.219386
 H     4.378255    -3.019332    -2.984754
 C    -2.687229    -2.671927    -1.164650
 C    -3.530591    -3.789233    -1.135901
 H    -3.939288    -4.158940    -2.076023
 C    -3.869830    -4.438250     0.050388
 C    -2.493737    -2.789129     1.235397
 C    -2.449584    -2.064235    -2.532120
 H    -1.398416    -2.118244    -2.833557
 H    -2.739740    -1.009042    -2.547830
 H    -3.039185    -2.587380    -3.293246
 C    -3.339928    -3.911226     1.223650
 H    -3.595019    -4.381498     2.172777
 C    -4.760328    -5.659360     0.055928
 H    -5.624077    -5.530958    -0.608098
 H    -5.139475    -5.873136     1.061549
 H    -4.224183    -6.554871    -0.288503
 C    -2.047324    -2.341427     2.613942
 H    -2.349618    -3.076685     3.368692
 H    -2.481851    -1.377161     2.888337
 H    -0.959698    -2.231777     2.689245
 C    -3.236305     3.662904    -1.578476
 H    -2.187938     3.764968    -1.845774
 C    -4.120907     4.715942    -1.800358
 H    -3.755384     5.640704    -2.241219
 C    -5.470597     4.589557    -1.461382
 H    -6.159470     5.412020    -1.635448
 C    -5.926119     3.394147    -0.897431
 H    -6.974648     3.284300    -0.630956
 C    -5.047397     2.337375    -0.673124
 H    -5.402274     1.408887    -0.236170
 B    -0.634590     0.066517     1.351445
 C     0.716830     1.234543     2.889619
 C    -0.780700     1.672669     3.021825
 C     1.133879     0.211121     3.953812
 H     0.421697    -0.616938     4.009535
 H     1.205119     0.673850     4.943893
 H     2.115733    -0.200738     3.702245
 C     1.721449     2.380970     2.839771
 H     2.740430     1.991437     2.735602
 H     1.682575     2.961691     3.768862
 H     1.520523     3.054278     2.004073
 C    -1.317900     1.719986     4.453274
 H    -2.373247     2.009320     4.431378
 H    -0.777151     2.459637     5.056140
 H    -1.249303     0.747128     4.945555
 C    -1.097835     2.993182     2.302802
 H    -0.724418     2.987205     1.274509
 H    -0.678055     3.856369     2.831952
 H    -2.183730     3.111033     2.251395
Li     2.010355     0.347941     0.154824
 O     3.841998    -0.356035     0.673968
 C     4.129815    -1.235331     1.792532
 H     4.058685    -0.650301     2.713591
 H     3.372584    -2.025389     1.812456
 C     5.532572    -1.792245     1.539582
 H     5.670601    -2.781803     1.984775
 H     6.294617    -1.122795     1.956038
 C     5.604601    -1.800198     0.005379
 H     6.628312    -1.804264    -0.380543
 H     5.078679    -2.672132    -0.397282
 C     4.851316    -0.521637    -0.356089
 H     5.515597     0.352698    -0.337606
 H     4.342385    -0.570552    -1.320114
 O     2.757690     2.098466    -0.617484
 O    -1.460197     0.621560     2.308877
 O     0.700935     0.534283     1.596635
 C     2.443118     2.698330    -1.905680
 H     1.416100     3.071779    -1.879782
 H     2.507351     1.904178    -2.652884
 C     3.812321     2.856604     0.009300
 H     4.371668     2.169859     0.646763
 H     3.377181     3.648213     0.634339
 C     4.605012     3.450945    -1.149836
 H     5.209864     4.312103    -0.850123
 H     5.271409     2.695480    -1.582676
 C     3.478779     3.813895    -2.131877
 H     3.813554     3.858658    -3.172113
 H     3.055261     4.791255    -1.875153
  102
TS_4a(thf)2-5(thf)2, -1915.592657 a.u.
 B    -1.502846    -0.582789    -0.367675
 C    -1.358431     0.847155    -0.808046
 C    -1.099528     2.077606    -0.708629
 C    -0.349310    -1.639082    -0.853024
 C    -3.047118    -1.129100    -0.263331
 C    -1.019485     3.457126    -1.054265
 C    -0.199623    -2.911122    -0.209372
 C     0.665982    -3.891967    -0.710565
 H     0.712228    -4.854969    -0.201981
 C     1.456504    -3.687441    -1.843450
 C     1.354079    -2.442503    -2.459843
 H     1.934729    -2.257994    -3.363285
 C     0.478303    -1.436454    -2.007721
 C    -0.974823    -3.274260     1.036806
 H    -2.053294    -3.276696     0.856546
 H    -0.793419    -2.555467     1.842186
 H    -0.685675    -4.266646     1.400837
 C     0.428449    -0.187865    -2.873087
 H     1.029984    -0.334909    -3.777824
 H     0.803585     0.700743    -2.358602
 H    -0.591632     0.048593    -3.182155
 C     2.338656    -4.780683    -2.400765
 H     3.114978    -4.374716    -3.058842
 H     1.756203    -5.501237    -2.990711
 H     2.833668    -5.349513    -1.604138
 C    -3.703688    -1.431966    -1.495537
 C    -5.011557    -1.925278    -1.524311
 H    -5.469272    -2.143147    -2.488784
 C    -5.747751    -2.143361    -0.357990
 C    -3.810590    -1.339345     0.914267
 C    -3.036503    -1.215727    -2.838199
 H    -2.105883    -1.784837    -2.933834
 H    -2.787814    -0.159116    -2.991982
 H    -3.699997    -1.522672    -3.654308
 C    -5.122854    -1.839204     0.846335
 H    -5.669125    -1.991699     1.776674
 C    -7.154008    -2.694675    -0.408457
 H    -7.169456    -3.730661    -0.773378
 H    -7.792488    -2.110483    -1.083442
 H    -7.621208    -2.687405     0.582334
 C    -3.309367    -1.029334     2.308414
 H    -3.485276     0.018994     2.566369
 H    -2.236020    -1.187661     2.407230
 H    -3.821735    -1.655215     3.049306
 C     0.066945     3.984377    -1.792592
 H     0.835744     3.307427    -2.154172
 C     0.136421     5.342536    -2.095213
 H     0.978046     5.719404    -2.672617
 C    -0.871739     6.216832    -1.681039
 H    -0.816980     7.274610    -1.922808
 C    -1.958363     5.709044    -0.959982
 H    -2.755258     6.375847    -0.639281
 C    -2.034386     4.356524    -0.644736
 H    -2.877115     3.968494    -0.080991
 B    -0.843914     0.829596     0.830196
 C    -0.642422     1.946335     2.857843
 C     0.678380     1.120232     2.626270
 C    -0.486141     3.436113     2.506992
 H    -0.055068     3.580685     1.514177
 H     0.137560     3.959640     3.240909
 H    -1.476506     3.900919     2.507260
 C    -1.227578     1.826368     4.268705
 H    -2.146327     2.419088     4.327578
 H    -0.530560     2.209706     5.023792
 H    -1.481269     0.793121     4.514869
 C     1.969917     1.908156     2.854083
 H     2.841285     1.271367     2.661537
 H     2.033901     2.248457     3.894417
 H     2.031906     2.782880     2.203482
 C     0.715867    -0.175717     3.449145
 H    -0.204175    -0.750502     3.317223
 H     0.844859     0.030901     4.517159
 H     1.557409    -0.790273     3.116327
 O     0.579415     0.756965     1.217425
 O    -1.555813     1.334271     1.941808
Li     1.766837    -0.394225     0.238847
 O     3.113855    -1.537577     1.237732
 C     3.018604    -2.875212     1.769441
 H     2.820182    -2.812958     2.848854
 H     2.181158    -3.362023     1.272237
 C     4.388711    -3.516145     1.486811
 H     4.356439    -4.100756     0.563132
 H     4.688188    -4.187973     2.296478
 C     5.347305    -2.301324     1.335538
 H     6.178931    -2.327693     2.045812
 H     5.771594    -2.267584     0.327614
 C     4.435997    -1.086988     1.579886
 H     4.448861    -0.786376     2.638011
 H     4.653905    -0.218889     0.958320
 O     3.111713     0.708996    -0.773924
 C     3.932686     0.274315    -1.875760
 H     3.469934    -0.622273    -2.291395
 H     4.939969     0.022606    -1.509252
 C     3.268442     2.143559    -0.598944
 H     3.810583     2.328420     0.334887
 H     2.266660     2.566870    -0.510557
 C     4.041799     2.652717    -1.831692
 H     3.604014     3.569289    -2.236755
 H     5.083407     2.869294    -1.570102
 C     3.971411     1.472529    -2.819196
 H     4.820821     1.440898    -3.508142
 H     3.049579     1.510869    -3.408432
  102
TS_5(thf)2-5b(thf)2, -1915.64957592 a.u. 
 B    -1.585760    -0.789354     0.121091 -0.244220
 C    -0.587409     0.129484     0.583165  0.065124
 C     0.282789     1.110926     0.907826 -0.188924
 C    -3.126300    -0.649168     0.599839  0.046183
 C    -1.143035    -1.899065    -0.972790  0.007843
 C     1.015363     1.111870     2.228491  0.113935
 C    -3.893608    -1.775807     1.017922  0.086358
 C    -5.232307    -1.638974     1.398133 -0.232615
 C    -5.886882    -0.405205     1.391323  0.192777
 C    -5.142610     0.702653     0.996561 -0.230325
 C    -3.796359     0.605047     0.612505  0.081734
 C    -3.304294    -3.167478     1.110731 -0.539444
 C    -3.112019     1.898789     0.229567 -0.553585
 C    -7.340239    -0.286367     1.788290 -0.530754
 C    -1.534297    -1.695919    -2.328997  0.099726
 C    -1.153852    -2.595945    -3.326944 -0.240608
 C    -0.366043    -3.722552    -3.051911  0.182536
 C    -0.357107    -3.044617    -0.698235  0.070852
 C    -2.347297    -0.481914    -2.724929 -0.552529
 C     0.025873    -3.921552    -1.730593 -0.226853
 C     0.007761    -4.697943    -4.144762 -0.532446
 C     0.043489    -3.439878     0.712142 -0.563694
 C     0.440164     0.499388     3.359561 -0.182045
 C     1.072278     0.534771     4.601710 -0.135694
 C     2.307224     1.175580     4.749171 -0.142804
 C     2.896876     1.783393     3.637784 -0.138804
 C     2.255388     1.757280     2.396713 -0.165092
 B     0.346448     2.404235     0.029207  0.554113
 O    -0.080583     2.483114    -1.285926 -0.485755
 O     0.791328     3.628945     0.491278 -0.477840
 C     0.390714     4.653348    -0.452387  0.285775
 C     0.166871     3.824373    -1.781673  0.288384
 C    -1.035355     4.257369    -2.621851 -0.472818
 C     1.416515     3.754849    -2.669724 -0.479989
 C    -0.892660     5.290706     0.100676 -0.479003
 C     1.497282     5.707536    -0.517439 -0.471306
Li     1.575354    -0.789216     0.339177  0.182308
 H    -5.780518    -2.527141     1.711307  0.093290
 H    -5.620305     1.681768     0.983376  0.092539
 H    -2.919071    -3.519488     0.149030  0.169487
 H    -2.472396    -3.200497     1.823350  0.151264
 H    -4.058128    -3.884874     1.453831  0.135176
 H    -3.854132     2.679759     0.022558  0.125193
 H    -2.470424     2.262736     1.043164  0.159783
 H    -2.468492     1.782553    -0.644116  0.186621
 H    -7.622966    -1.051578     2.522827  0.146487
 H    -7.554196     0.693420     2.228865  0.147087
 H    -8.007174    -0.413427     0.924819  0.153662
 H    -1.474267    -2.412330    -4.352277  0.102833
 H    -3.279363    -0.420788    -2.153267  0.181864
 H    -1.794211     0.443494    -2.522798  0.181265
 H    -2.599649    -0.506905    -3.791324  0.131526
 H     0.626196    -4.797413    -1.482040  0.096008
 H     0.298161    -4.180800    -5.067414  0.149310
 H     0.841546    -5.340936    -3.841380  0.146279
 H    -0.834479    -5.355380    -4.400244  0.163187
 H     1.096528    -3.738604     0.764634  0.144287
 H    -0.126680    -2.626615     1.422486  0.194222
 H    -0.544257    -4.301935     1.054227  0.165129
 H    -0.525675     0.015231     3.243864  0.161677
 H     0.593428     0.073147     5.462468  0.126558
 H     2.796151     1.212088     5.719504  0.121409
 H     3.853186     2.291985     3.738312  0.121152
 H     2.705549     2.271373     1.551931  0.133666
 H    -1.965710     4.200536    -2.053551  0.170253
 H    -0.909262     5.282847    -2.988389  0.139787
 H    -1.131574     3.596575    -3.489789  0.156909
 H     1.242138     3.034767    -3.476078  0.153723
 H     1.646788     4.725300    -3.122206  0.146932
 H     2.290045     3.424973    -2.098879  0.156748
 H    -0.688480     5.676911     1.104240  0.160603
 H    -1.234350     6.121961    -0.525764  0.139917
 H    -1.702047     4.559830     0.182049  0.176237
 H     2.463599     5.268958    -0.778045  0.150623
 H     1.257557     6.486208    -1.250869  0.141520
 H     1.599420     6.186306     0.461855  0.160545
 O     2.532121    -0.537418    -1.336253 -0.537438
 C     3.917865    -0.182133    -1.522990 -0.007603
 C     3.958333     0.645439    -2.805920 -0.316016
 C     2.846789    -0.011847    -3.639372 -0.317585
 C     1.790675    -0.357064    -2.585449 -0.045775
 O     2.905312    -1.853100     1.340583 -0.538505
 C     3.776089    -2.836408     0.729178 -0.010442
 C     4.071349    -3.864206     1.821630 -0.317136
 C     4.039201    -2.994448     3.087848 -0.313768
 C     2.892486    -2.030393     2.786317 -0.023821
 H     4.255265     0.355490    -0.631993  0.173242
 H     4.512650    -1.099462    -1.628358  0.141084
 H     3.711216     1.690673    -2.593466  0.166726
 H     4.939741     0.615693    -3.289216  0.154851
 H     3.221989    -0.920578    -4.124844  0.154944
 H     2.449612     0.646204    -4.417844  0.162326
 H     1.249196    -1.281003    -2.792058  0.200030
 H     1.074610     0.453288    -2.424513  0.202903
 H     3.266755    -3.247738    -0.146277  0.183955
 H     4.694138    -2.333376     0.400869  0.146202
 H     3.280694    -4.622377     1.859148  0.166462
 H     5.027012    -4.373286     1.664770  0.158243
 H     4.983010    -2.447780     3.201340  0.157171
 H     3.866816    -3.568686     4.002790  0.163083
 H     2.999024    -1.048687     3.247820  0.197548
 H     1.922650    -2.455000     3.068539  0.173883
  102
5b(thf)2, -1915.652456 a.u.
 B     0.878401     1.044674     0.183091
 C    -0.099359     0.126317    -0.376760
 C    -1.264698    -0.369826    -0.860109
 C     1.922078     1.832865    -0.775456
 C     0.826094     1.307484     1.780686
 C    -1.355861    -1.734588    -1.483816
 C     3.277785     2.063716    -0.393566
 C     4.170404     2.719247    -1.253673
 C     3.787778     3.192536    -2.507502
 C     2.460349     2.989012    -2.881845
 C     1.537243     2.334450    -2.055832
 C     3.851329     1.625978     0.940784
 C     0.128317     2.215343    -2.597059
 C     4.755447     3.930745    -3.403141
 C     0.245861     2.540100     2.204089
 C     0.056014     2.810998     3.560737
 C     0.423334     1.903457     4.561683
 C     1.241719     0.419068     2.797732
 C    -0.169880     3.594425     1.199587
 C     1.028381     0.718783     4.154444
 C     0.176071     2.208137     6.021285
 C     2.009486    -0.856666     2.510373
 C    -0.310343    -2.197878    -2.309470
 C    -0.351543    -3.458257    -2.915820
 C    -1.455935    -4.289592    -2.730352
 C    -2.518307    -3.838428    -1.937437
 C    -2.471893    -2.585815    -1.327606
 B    -2.555016     0.503444    -0.816424
 O    -2.583970     1.846955    -0.494836
 O    -3.830068     0.022531    -1.076876
 C    -4.736335     1.153797    -1.144375
 C    -3.966715     2.240656    -0.303846
 C    -4.136222     3.680155    -0.788155
 C    -4.249268     2.155283     1.203396
 C    -4.877888     1.521046    -2.628777
 C    -6.090946     0.727336    -0.579816
Li     0.782558    -1.863606    -0.037038
 O    -0.033558    -3.143040     1.211111
 C    -0.082429    -4.568112     0.937397
 C    -1.316180    -5.101070     1.675786
 C    -1.510978    -4.068784     2.798523
 C    -1.121406    -2.770658     2.097386
 O     2.585595    -2.482219    -0.561945
 C     3.465546    -3.343096     0.188141
 C     4.841755    -2.693322     0.070688
 C     4.817249    -2.167110    -1.374562
 C     3.348636    -1.760146    -1.574510
 H     5.197394     2.871983    -0.923540
 H     2.122797     3.358641    -3.849489
 H     3.316374     2.068970     1.785117
 H     3.805257     0.540203     1.077050
 H     4.904359     1.919279     1.016466
 H    -0.002010     2.875494    -3.462548
 H    -0.097940     1.193609    -2.924237
 H    -0.624292     2.471940    -1.848854
 H     5.793969     3.658537    -3.183119
 H     4.566822     3.717919    -4.461949
 H     4.671867     5.018951    -3.274680
 H    -0.390859     3.762516     3.847790
 H     0.678197     3.920328     0.586320
 H    -0.931978     3.208811     0.515373
 H    -0.575157     4.477444     1.707795
 H     1.366250     0.008405     4.909791
 H    -0.891321     2.139875     6.273222
 H     0.711580     1.508433     6.672515
 H     0.499769     3.223374     6.281954
 H     2.965775    -0.860569     3.051725
 H     1.468682    -1.757797     2.823061
 H     2.243433    -0.957662     1.448451
 H     0.522287    -1.527799    -2.511433
 H     0.469098    -3.774457    -3.556097
 H    -1.502594    -5.262490    -3.212840
 H    -3.395005    -4.468016    -1.799934
 H    -3.315871    -2.244533    -0.738788
 H    -3.798827     3.801539    -1.820055
 H    -5.184864     3.993529    -0.722879
 H    -3.542974     4.351621    -0.159025
 H    -3.525893     2.779306     1.736593
 H    -5.258018     2.506220     1.447364
 H    -4.138424     1.129303     1.568375
 H    -5.225712     0.641448    -3.179834
 H    -5.599578     2.331175    -2.779757
 H    -3.917032     1.827269    -3.053927
 H    -5.999321     0.328991     0.433433
 H    -6.790886     1.570940    -0.560613
 H    -6.522885    -0.054734    -1.213241
 H    -0.137580    -4.713335    -0.144469
 H     0.846456    -5.012033     1.315762
 H    -2.182499    -5.099562     1.005975
 H    -1.169728    -6.120730     2.044513
 H    -0.831912    -4.271488     3.635384
 H    -2.533859    -4.042576     3.185860
 H    -0.754532    -1.985756     2.761644
 H    -1.945026    -2.370645     1.495964
 H     3.081453    -3.398854     1.209761
 H     3.456997    -4.349868    -0.253876
 H     4.927822    -1.864745     0.782298
 H     5.657899    -3.397293     0.259736
 H     5.097839    -2.963863    -2.072924
 H     5.495840    -1.324704    -1.533502
 H     2.964424    -2.038956    -2.560758
 H     3.177200    -0.692690    -1.414179
  116
TS_5b(thf)2-6(2b)(thf)2, -2224.022762 a.u.
 H    -0.561353     0.026796    -0.005080
Li    -2.618797     1.873705    -0.230951
 B     1.363060    -1.357387     0.047878
 C     1.044865     0.047453    -0.277320
 C     1.490365     1.271799    -0.635686
 C     0.797930    -2.508395    -0.922384
 C     2.122175    -1.703034     1.416283
 C     0.590456     2.465113    -0.761496
 C    -0.005986    -3.557601    -0.399864
 C    -0.555370    -4.526024    -1.251661
 C    -0.329582    -4.516739    -2.629224
 C     0.460489    -3.487500    -3.143747
 C     1.013528    -2.493601    -2.326554
 C    -0.313668    -3.683072     1.080501
 C     1.841942    -1.420745    -3.002843
 C    -0.888113    -5.598437    -3.525407
 C     3.268599    -2.542937     1.365154
 C     3.995876    -2.827412     2.527919
 C     3.633065    -2.316475     3.775316
 C     1.776567    -1.157909     2.679655
 C     3.771411    -3.133395     0.061870
 C     2.519373    -1.476659     3.822991
 C     4.402089    -2.675457     5.025957
 C     0.607970    -0.208645     2.851248
 C    -0.508602     2.450097    -1.647121
 C    -1.309667     3.582263    -1.838962
 C    -1.036764     4.765361    -1.142311
 C     0.048023     4.798417    -0.262623
 C     0.849580     3.668809    -0.079773
 B     3.013121     1.480329    -0.869831
 O     3.929335     0.455210    -1.008972
 O     3.625244     2.722986    -0.920203
 C     5.010231     2.524579    -1.305804
 C     5.257608     1.023973    -0.891934
 C     6.204971     0.245093    -1.803765
 C     5.685007     0.859939     0.574337
 C     5.086421     2.756971    -2.822070
 C     5.872359     3.553168    -0.574900
 O    -2.957139     2.879850     1.381459
 C    -3.595702     4.174382     1.489367
 C    -2.939924     4.859692     2.689807
 C    -2.575757     3.664516     3.585162
 C    -2.140020     2.619886     2.559271
 O    -4.179211     1.801070    -1.418996
 C    -5.506667     1.643270    -0.852448
 C    -6.166935     0.509570    -1.639631
 C    -5.491510     0.631448    -3.014738
 C    -4.060648     1.008327    -2.633386
 H    -1.168150    -5.317546    -0.820988
 H     0.656436    -3.455093    -4.215241
 H     0.580423    -3.930769     1.662262
 H    -0.715296    -2.753354     1.495662
 H    -1.056503    -4.470086     1.252981
 H     2.111199    -1.725958    -4.020937
 H     1.289578    -0.475471    -3.074133
 H     2.759295    -1.193633    -2.454420
 H    -1.770537    -6.072864    -3.081023
 H    -1.175073    -5.201441    -4.506447
 H    -0.150270    -6.392867    -3.704988
 H     4.871319    -3.471799     2.453511
 H     3.058881    -3.842707    -0.371820
 H     3.941559    -2.351960    -0.687100
 H     4.718906    -3.661921     0.218178
 H     2.218821    -1.051317     4.780222
 H     4.010471    -3.590444     5.492554
 H     5.461552    -2.854391     4.808951
 H     4.341515    -1.879642     5.777367
 H     0.419360    -0.016172     3.914470
 H     0.803659     0.752878     2.361915
 H    -0.314150    -0.598852     2.408479
 H    -0.690668     1.547174    -2.225334
 H    -2.126050     3.552676    -2.557318
 H    -1.640564     5.653832    -1.309804
 H     0.286498     5.716790     0.269822
 H     1.710587     3.721405     0.579157
 H     5.844560     0.220225    -2.834924
 H     7.208590     0.686655    -1.793907
 H     6.286971    -0.787852    -1.450239
 H     5.609298    -0.195640     0.851347
 H     6.716804     1.191872     0.735788
 H     5.028626     1.423844     1.244519
 H     4.699245     3.755857    -3.047519
 H     6.115685     2.693357    -3.191733
 H     4.476053     2.027363    -3.363474
 H     5.724566     3.506655     0.506525
 H     6.935969     3.394924    -0.788658
 H     5.606512     4.561593    -0.909721
 H    -3.447650     4.708775     0.547265
 H    -4.670703     4.017916     1.647918
 H    -2.032953     5.386722     2.373075
 H    -3.606512     5.579751     3.173674
 H    -3.455398     3.318205     4.140842
 H    -1.784618     3.890987     4.305667
 H    -2.313326     1.585100     2.860639
 H    -1.087563     2.735236     2.280070
 H    -5.399637     1.424762     0.213586
 H    -6.043312     2.592898    -0.972393
 H    -5.930922    -0.456950    -1.182746
 H    -7.255100     0.614967    -1.681651
 H    -5.956172     1.430068    -3.605105
 H    -5.533046    -0.293367    -3.597206
 H    -3.550811     1.619129    -3.383803
 H    -3.449689     0.126741    -2.409297
 C    -2.749125    -0.784243     0.470443
 C    -1.792884    -0.067894     0.164626
 C    -3.870726    -1.611900     0.784238
 C    -4.138172    -2.768259     0.019141
 C    -4.732975    -1.296598     1.855984
 C    -5.238571    -3.569982     0.315538
 H    -3.459358    -3.033721    -0.785788
 C    -5.833107    -2.102027     2.141575
 H    -4.523017    -0.419555     2.461931
 C    -6.092472    -3.239646     1.372130
 H    -5.427134    -4.461167    -0.277368
 H    -6.486775    -1.845799     2.971449
 H    -6.948682    -3.868833     1.599489
  116
6(2b)(thf)2, -2224.064400 a.u.
 H     0.355887     0.041647    -0.581537
Li     3.366285    -1.670295    -0.262489
 B    -1.563101     1.065913    -0.157969
 C    -0.715084    -0.201484    -0.532290
 C    -1.049438    -1.489507    -0.817555
 C    -1.405973     2.298810    -1.149875
 C    -2.341599     1.185871     1.211391
 C     0.014489    -2.453075    -1.232255
 C    -0.871741     3.523920    -0.662880
 C    -0.661846     4.593761    -1.540256
 C    -0.988283     4.518647    -2.895807
 C    -1.515027     3.315780    -3.368918
 C    -1.709769     2.210352    -2.533337
 C    -0.486209     3.727198     0.790393
 C    -2.260704     0.947492    -3.167067
 C    -0.800503     5.705318    -3.812034
 C    -3.616762     1.816837     1.274810
 C    -4.289247     1.924027     2.496131
 C    -3.735488     1.457679     3.692088
 C    -1.786400     0.693930     2.424104
 C    -4.314824     2.368943     0.046848
 C    -2.481844     0.849265     3.629949
 C    -4.457319     1.635349     5.007086
 C    -0.431922     0.013086     2.495388
 C     1.085192    -2.035872    -2.049845
 C     2.084514    -2.926631    -2.449020
 C     2.042520    -4.264561    -2.041587
 C     0.985998    -4.695393    -1.237275
 C    -0.015390    -3.805607    -0.842781
 B    -2.537491    -1.958999    -0.758376
 O    -3.608177    -1.089917    -0.739221
 O    -2.941583    -3.276766    -0.733100
 C    -4.385586    -3.307439    -0.908336
 C    -4.805603    -1.865657    -0.434249
 C    -5.987653    -1.255971    -1.184998
 C    -5.030296    -1.766214     1.080391
 C    -4.642767    -3.560715    -2.400491
 C    -4.949733    -4.457492    -0.076026
 O     3.260123    -2.899945     1.241134
 C     3.800033    -4.220896     1.463992
 C     3.614335    -4.516180     2.964667
 C     3.392166    -3.118444     3.570834
 C     2.633699    -2.413358     2.451097
 O     5.150062    -1.816943    -1.162861
 C     6.221592    -1.637416    -0.205053
 C     6.750593    -0.227060    -0.448861
 C     6.608457    -0.103820    -1.974147
 C     5.292192    -0.843545    -2.237756
 H    -0.230612     5.512958    -1.147951
 H    -1.776145     3.229551    -4.422764
 H    -1.365092     3.748009     1.443779
 H     0.174711     2.936323     1.158820
 H     0.051729     4.671811     0.914022
 H    -2.709138     1.172232    -4.141259
 H    -1.469063     0.206699    -3.334348
 H    -3.019912     0.461307    -2.548812
 H     0.066055     6.307403    -3.516458
 H    -0.656719     5.390960    -4.851717
 H    -1.676200     6.368827    -3.791694
 H    -5.270294     2.396412     2.516392
 H    -3.811744     3.260505    -0.340841
 H    -4.344064     1.638107    -0.766804
 H    -5.347150     2.646538     0.287455
 H    -2.027768     0.481486     4.548721
 H    -4.286672     2.638439     5.421328
 H    -5.540611     1.516087     4.890962
 H    -4.113775     0.912130     5.754545
 H    -0.095214    -0.048287     3.536480
 H    -0.476773    -1.007532     2.099106
 H     0.348381     0.531334     1.928231
 H     1.117466    -1.007510    -2.396429
 H     2.880508    -2.582625    -3.104703
 H     2.812237    -4.960678    -2.364506
 H     0.931373    -5.734960    -0.921859
 H    -0.838600    -4.163137    -0.235064
 H    -5.790062    -1.175597    -2.256542
 H    -6.890518    -1.860913    -1.041176
 H    -6.190920    -0.251501    -0.800968
 H    -5.100924    -0.713414     1.366272
 H    -5.953439    -2.273498     1.381512
 H    -4.195533    -2.204425     1.636403
 H    -4.138254    -4.485998    -2.695788
 H    -5.711697    -3.667154    -2.614072
 H    -4.244674    -2.747918    -3.015951
 H    -4.653340    -4.381197     0.972511
 H    -6.044330    -4.477008    -0.129026
 H    -4.576065    -5.410302    -0.465359
 H     3.273336    -4.933817     0.822142
 H     4.855871    -4.200458     1.170907
 H     2.728264    -5.140924     3.124419
 H     4.474032    -5.040508     3.392534
 H     4.349448    -2.615695     3.753206
 H     2.832901    -3.143342     4.510989
 H     2.717164    -1.325329     2.431179
 H     1.571679    -2.693852     2.444598
 H     5.800182    -1.785115     0.793041
 H     6.990193    -2.402017    -0.387448
 H     6.100126     0.498042     0.050327
 H     7.778648    -0.095680    -0.096899
 H     7.444039    -0.600629    -2.482164
 H     6.568282     0.934052    -2.316922
 H     5.279461    -1.383236    -3.190331
 H     4.435161    -0.164729    -2.179969
 C     3.119333     1.482037     0.481043
 C     3.052318     0.276822     0.197479
 C     3.217684     2.873720     0.794637
 C     3.178406     3.855136    -0.220838
 C     3.363900     3.315154     2.128676
 C     3.281417     5.210265     0.086178
 H     3.057575     3.534305    -1.251246
 C     3.464606     4.671485     2.430420
 H     3.395530     2.573704     2.922114
 C     3.424819     5.628623     1.412473
 H     3.248244     5.945306    -0.714895
 H     3.575124     4.984293     3.466274
 H     3.504878     6.686388     1.649561
  116
TS_5(thf)2-6(2c)(thf)2, -2224.031050 a.u.
 H     0.115108    -0.116452    -0.471278
Li     2.203993     1.077330     0.049361
 B    -1.987359    -0.839524     0.086320
 C    -1.247727     0.445880     0.013695
 C    -1.244974     1.787597     0.192060
 C    -1.560754    -1.941335     1.175697
 C    -3.095381    -1.172922    -1.027491
 C    -2.386049     2.480947     0.895046
 C    -1.173122    -3.246791     0.773760
 C    -0.763632    -4.191304     1.726231
 C    -0.745008    -3.908661     3.092397
 C    -1.142718    -2.629820     3.490597
 C    -1.538928    -1.653774     2.567067
 C    -1.194599    -3.686169    -0.677319
 C    -1.974117    -0.309172     3.112326
 C    -0.350194    -4.956655     4.107677
 C    -4.367153    -1.665636    -0.619533
 C    -5.361800    -1.942813    -1.565197
 C    -5.155558    -1.766112    -2.933858
 C    -2.900564    -0.961555    -2.419199
 C    -4.720249    -1.885041     0.839574
 C    -3.915105    -1.268671    -3.334241
 C    -6.224532    -2.119165    -3.941944
 C    -1.613761    -0.396610    -2.987480
 C    -3.714348     2.043520     0.755146
 C    -4.758703     2.681913     1.423501
 C    -4.504227     3.775959     2.255397
 C    -3.192687     4.229921     2.400419
 C    -2.152170     3.592976     1.721855
 B    -0.234435     2.745286    -0.498770
 O     1.131815     2.526631    -0.767924
 O    -0.624749     3.972668    -0.983811
 C     0.392296     4.484680    -1.870202
 C     1.687622     3.754476    -1.357346
 C     2.684710     3.378196    -2.451174
 C     2.400788     4.503788    -0.224586
 C    -0.014396     4.079643    -3.295609
 C     0.421714     6.008812    -1.751334
 O     4.182216     1.124245    -0.369063
 C     5.216516     1.456586     0.578217
 C     6.213669     0.271976     0.566836
 C     5.728026    -0.619650    -0.604825
 C     4.794756     0.306380    -1.384865
 O     2.297706     1.058019     2.028215
 C     2.524535    -0.232432     2.663088
 C     1.870156    -0.147364     4.046428
 C     1.860894     1.363992     4.329949
 C     1.605455     1.943969     2.940451
 H    -0.464901    -5.182429     1.386894
 H    -1.157473    -2.386887     4.552951
 H    -2.220375    -3.783604    -1.049208
 H    -0.683779    -2.974245    -1.331167
 H    -0.699778    -4.656654    -0.793197
 H    -1.919139    -0.296703     4.207196
 H    -1.357535     0.507449     2.726013
 H    -3.004060    -0.063998     2.831851
 H     0.272736    -5.737473     3.657303
 H     0.207457    -4.519340     4.944538
 H    -1.232371    -5.452569     4.535609
 H    -6.326550    -2.310416    -1.217775
 H    -4.130367    -2.689094     1.291305
 H    -4.544538    -0.985518     1.441012
 H    -5.779108    -2.146431     0.943157
 H    -3.728656    -1.107773    -4.395400
 H    -7.229509    -1.961119    -3.534059
 H    -6.131237    -1.517576    -4.853201
 H    -6.161151    -3.174339    -4.242966
 H    -1.593482    -0.511295    -4.077570
 H    -1.516988     0.672621    -2.763372
 H    -0.722152    -0.881802    -2.580382
 H    -3.923216     1.202377     0.101623
 H    -5.777934     2.327501     1.287870
 H    -5.318738     4.271390     2.777831
 H    -2.977728     5.082557     3.040959
 H    -1.136699     3.967523     1.835371
 H     2.236998     2.713732    -3.193663
 H     3.043994     4.278869    -2.962702
 H     3.545304     2.869492    -2.009204
 H     3.184754     3.864789     0.194911
 H     2.874006     5.421357    -0.589324
 H     1.704580     4.768896     0.577084
 H    -1.016580     4.470313    -3.495632
 H     0.671518     4.485484    -4.046919
 H    -0.051829     2.991288    -3.407004
 H     0.562426     6.332912    -0.717472
 H     1.221933     6.436083    -2.366912
 H    -0.530907     6.417119    -2.102775
 H     5.702601     2.389905     0.262043
 H     4.722478     1.619136     1.537220
 H     7.235016     0.630450     0.405374
 H     6.204311    -0.274074     1.514504
 H     5.161476    -1.478332    -0.233327
 H     6.550025    -0.996818    -1.220117
 H     3.992009    -0.204819    -1.915931
 H     5.350338     0.951606    -2.082321
 H     2.092958    -1.007673     2.025519
 H     3.609832    -0.381343     2.728472
 H     0.850313    -0.539910     4.002964
 H     2.422376    -0.720561     4.797302
 H     2.835350     1.694879     4.709613
 H     1.093381     1.660967     5.050631
 H     2.012225     2.949701     2.798103
 H     0.538491     1.950980     2.691097
 C     1.825714    -1.700949    -1.112507
 C     1.263010    -0.665710    -0.746116
 C     2.518022    -2.884130    -1.514122
 C     2.736749    -3.934297    -0.595685
 C     3.005816    -3.029843    -2.830637
 C     3.428066    -5.079992    -0.982230
 H     2.339690    -3.841702     0.410669
 C     3.696694    -4.178940    -3.208544
 H     2.826471    -2.235254    -3.549331
 C     3.913909    -5.206829    -2.286924
 H     3.583874    -5.881014    -0.264078
 H     4.062744    -4.275571    -4.227492
 H     4.451120    -6.103118    -2.585059
  116
6(2c)(thf)2, -2224.066045 a.u.
 H     0.017100     0.150255    -0.268826
Li     2.596923     0.102117     0.082199
 B    -2.098060    -0.051745     0.300916
 C    -0.864087     0.802724    -0.176850
 C    -0.654557     2.113638    -0.473725
 C    -2.075153    -0.502844     1.829335
 C    -3.191045    -0.593812    -0.703542
 C    -1.743390     3.140885    -0.441506
 C    -1.866584    -1.874553     2.138800
 C    -1.868838    -2.296626     3.473980
 C    -2.085089    -1.412163     4.534323
 C    -2.265034    -0.062403     4.223777
 C    -2.248379     0.404850     2.903460
 C    -1.606699    -2.906834     1.060477
 C    -2.444828     1.888765     2.675010
 C    -2.147226    -1.904652     5.961709
 C    -4.554995    -0.746020    -0.307719
 C    -5.505190    -1.216857    -1.219490
 C    -5.168615    -1.587921    -2.521844
 C    -2.853328    -0.951585    -2.045671
 C    -5.070703    -0.386413     1.073013
 C    -3.835303    -1.448523    -2.908805
 C    -6.203188    -2.143204    -3.471072
 C    -1.449720    -0.847043    -2.608509
 C    -3.018156     2.889562    -0.977711
 C    -4.025899     3.854625    -0.924277
 C    -3.782858     5.097965    -0.338136
 C    -2.516746     5.370658     0.184431
 C    -1.510767     4.406953     0.124876
 B     0.730065     2.586162    -1.014636
 O     1.940580     1.889127    -0.960828
 O     0.861981     3.777147    -1.684767
 C     2.133791     3.785485    -2.374741
 C     2.981383     2.765073    -1.530474
 C     3.954868     1.922967    -2.351327
 C     3.700302     3.411206    -0.339502
 C     1.857473     3.314747    -3.810708
 C     2.671904     5.216290    -2.389989
 O     4.661807    -0.244741     0.041263
 C     5.661984     0.160659     0.992005
 C     6.468903    -1.111593     1.355869
 C     5.849594    -2.213401     0.462981
 C     5.158880    -1.414998    -0.640670
 O     2.542911     0.480131     2.052005
 C     2.607359    -0.747506     2.830646
 C     1.660657    -0.543820     4.015739
 C     1.672375     0.982665     4.196319
 C     1.748808     1.467300     2.749210
 H    -1.706637    -3.352034     3.687247
 H    -2.432005     0.649944     5.030569
 H    -2.426879    -2.955961     0.336875
 H    -0.688792    -2.684541     0.501400
 H    -1.488747    -3.903010     1.499631
 H    -2.756822     2.387888     3.598655
 H    -1.522722     2.370856     2.331817
 H    -3.201154     2.104602     1.913035
 H    -1.436212    -2.719973     6.137505
 H    -1.927033    -1.102041     6.674093
 H    -3.146032    -2.291215     6.206244
 H    -6.541484    -1.302460    -0.897997
 H    -4.681390    -1.058389     1.843392
 H    -4.798832     0.631604     1.368552
 H    -6.163556    -0.450995     1.093965
 H    -3.547243    -1.731498    -3.919423
 H    -7.209896    -1.793978    -3.217641
 H    -5.992279    -1.855914    -4.507157
 H    -6.220703    -3.241102    -3.437421
 H    -1.404091    -1.326345    -3.591960
 H    -1.147429     0.198331    -2.736225
 H    -0.691063    -1.323668    -1.979314
 H    -3.217961     1.935369    -1.452715
 H    -5.001236     3.633561    -1.350739
 H    -4.567430     5.849026    -0.296772
 H    -2.310119     6.337550     0.636880
 H    -0.527397     4.637251     0.525804
 H     3.434315     1.322915    -3.100991
 H     4.675825     2.572778    -2.861651
 H     4.505446     1.244060    -1.696437
 H     4.099160     2.625918     0.308963
 H     4.534786     4.038778    -0.669544
 H     3.016717     4.028344     0.252474
 H     1.101256     3.969820    -4.253839
 H     2.758001     3.355518    -4.432101
 H     1.469007     2.291621    -3.828221
 H     2.737817     5.636477    -1.383765
 H     3.664625     5.255944    -2.852877
 H     1.999457     5.850697    -2.975914
 H     6.308017     0.924154     0.535729
 H     5.132000     0.607418     1.835676
 H     7.531031    -0.968879     1.131738
 H     6.389197    -1.356092     2.419320
 H     5.100001    -2.787958     1.016208
 H     6.595572    -2.912690     0.073393
 H     4.294035    -1.908293    -1.086182
 H     5.869593    -1.105974    -1.423200
 H     2.324708    -1.572818     2.172172
 H     3.646545    -0.882616     3.158589
 H     0.652524    -0.887559     3.766730
 H     1.995172    -1.083859     4.907164
 H     2.559359     1.303005     4.756929
 H     0.783258     1.356609     4.711914
 H     2.241498     2.437595     2.631521
 H     0.756212     1.512933     2.287804
 C     1.579696    -2.792046    -1.042063
 C     1.803597    -1.666108    -0.571946
 C     1.326996    -4.086793    -1.595927
 C     1.207735    -5.226280    -0.770037
 C     1.192760    -4.269535    -2.990135
 C     0.964723    -6.485751    -1.313936
 H     1.308374    -5.103683     0.304635
 C     0.950356    -5.531038    -3.528976
 H     1.281716    -3.403249    -3.639452
 C     0.834386    -6.647328    -2.695919
 H     0.875845    -7.346920    -0.655489
 H     0.850626    -5.644494    -4.606142
 H     0.644425    -7.630574    -3.118507
   92
6(1)(dme), -1759.549896 a.u.
 B    -1.481045     0.780516     0.243231
 C     2.199822    -0.685553    -0.281879
 C     3.213779     0.016641    -0.408762
 C    -1.590631     2.197853    -0.441660
 C    -1.236187     0.635443     1.795921
 C     4.379366     0.828880    -0.572966
 C    -2.410615     3.221762     0.111779
 C    -2.526124     4.455588    -0.537909
 H    -3.176484     5.215436    -0.107906
 C    -1.829719     4.746822    -1.712352
 C    -1.026913     3.741134    -2.255790
 H    -0.477640     3.938828    -3.174867
 C    -0.914414     2.481841    -1.661453
 C    -3.213326     3.037391     1.387102
 H    -2.570649     3.009706     2.273167
 H    -3.794310     2.108902     1.386940
 H    -3.919423     3.864988     1.513535
 C    -0.042160     1.452145    -2.346006
 H     0.495865     1.899465    -3.188914
 H    -0.656094     0.639100    -2.756099
 H     0.702719     0.999190    -1.681989
 C    -1.925607     6.105546    -2.364894
 H    -1.923757     6.026952    -3.458135
 H    -1.073385     6.740523    -2.086673
 H    -2.837090     6.632520    -2.063227
 C    -0.196072     1.350285     2.460306
 C    -0.045774     1.233956     3.847228
 H     0.763201     1.778831     4.330646
 C    -0.902725     0.457577     4.631630
 C    -2.079292    -0.189204     2.591263
 C     0.809982     2.200161     1.713662
 H     0.326875     2.980576     1.119581
 H     1.410049     1.586641     1.030183
 H     1.496313     2.685670     2.415533
 C    -1.915250    -0.250220     3.978970
 H    -2.594908    -0.867094     4.564892
 C    -0.754936     0.406021     6.134057
 H    -1.295662     1.233193     6.613956
 H     0.294520     0.488851     6.437790
 H    -1.156960    -0.525965     6.546364
 C    -3.197000    -1.013401     1.983315
 H    -3.824242    -1.455364     2.764676
 H    -2.791487    -1.839774     1.386453
 H    -3.851979    -0.429162     1.327927
 C     4.808950     1.234881    -1.855812
 H     4.231243     0.922330    -2.721090
 C     5.946936     2.021911    -2.016767
 H     6.255409     2.322038    -3.015682
 C     6.690859     2.427303    -0.905107
 H     7.578386     3.041706    -1.032555
 C     6.280513     2.035831     0.372246
 H     6.850358     2.346914     1.244941
 C     5.143017     1.248890     0.538359
 H     4.825200     0.947936     1.532623
 B    -1.831134    -0.585040    -0.752728
 C    -1.752939    -2.602903    -1.937298
 C    -3.154825    -1.897623    -2.135371
 C    -0.828489    -2.499384    -3.155801
 H    -0.696654    -1.464664    -3.481564
 H    -1.220592    -3.082045    -3.996084
 H     0.153473    -2.901222    -2.894502
 C    -1.824722    -4.055906    -1.467797
 H    -0.812041    -4.452814    -1.355960
 H    -2.347544    -4.671426    -2.208919
 H    -2.344660    -4.150113    -0.511619
 C    -3.571958    -1.696255    -3.594299
 H    -4.527064    -1.162745    -3.624791
 H    -3.703781    -2.658350    -4.102378
 H    -2.840599    -1.104503    -4.148746
 C    -4.307932    -2.558685    -1.367045
 H    -4.069248    -2.699221    -0.309878
 H    -4.569832    -3.531680    -1.795794
 H    -5.186873    -1.909476    -1.427859
Li     0.739574    -2.084645    -0.146421
 O    -2.948095    -0.586276    -1.547817
 O    -1.140922    -1.797913    -0.861268
 O     1.006846    -3.101146     1.638709
 C     2.128014    -3.944183     1.393680
 H     3.031300    -3.332598     1.257493
 H     2.286917    -4.622429     2.247076
 C     1.816083    -4.748694     0.144300
 H     0.880524    -5.299035     0.290815
 H     2.617702    -5.471737    -0.059001
 O     1.610934    -3.898849    -0.986442
 C     2.808466    -3.619334    -1.724786
 H     3.259173    -4.559619    -2.071232
 H     2.513506    -3.014072    -2.582682
 H     3.520480    -3.040252    -1.129683
 C     1.211107    -2.236629     2.762757
 H     1.438448    -2.832714     3.657639
 H     2.025018    -1.533373     2.553935
 H     0.282629    -1.688163     2.916023
   92
TS_6(1)(dme)-4(dme), -1759.542457 a.u.
 B     0.379550    -1.082632     0.247532
 C    -1.110279     1.111393    -0.359729
 C    -2.313922     1.116033    -0.657012
 C     1.004953    -1.893217    -0.999103
 C    -0.888978    -1.616797     1.028823
 C    -3.710794     1.092242    -0.961576
 C     1.536799    -3.180286    -0.689283
 C     2.172520    -3.942644    -1.674762
 H     2.565670    -4.921671    -1.403552
 C     2.316430    -3.491540    -2.988295
 C     1.827187    -2.219655    -3.281417
 H     1.940507    -1.830738    -4.292533
 C     1.197732    -1.415199    -2.320820
 C     1.453013    -3.775489     0.704949
 H     0.421215    -4.004031     0.992056
 H     1.855346    -3.094707     1.463546
 H     2.029495    -4.705680     0.756696
 C     0.750403    -0.039114    -2.762391
 H     0.879295     0.080820    -3.844470
 H     1.343154     0.741704    -2.268029
 H    -0.290187     0.170407    -2.503662
 C     2.963437    -4.352369    -4.048330
 H     3.358190    -3.746184    -4.871393
 H     2.245695    -5.061751    -4.483163
 H     3.789920    -4.944001    -3.637557
 C    -1.904666    -2.389296     0.386001
 C    -2.963304    -2.925903     1.125775
 H    -3.723602    -3.505121     0.604275
 C    -3.087064    -2.733337     2.503770
 C    -1.053043    -1.380692     2.423890
 C    -1.939155    -2.626351    -1.110101
 H    -1.169584    -3.331115    -1.440111
 H    -1.785234    -1.694628    -1.661271
 H    -2.913128    -3.032580    -1.403695
 C    -2.125657    -1.939027     3.128337
 H    -2.213799    -1.743694     4.196041
 C    -4.214915    -3.365547     3.284285
 H    -4.411075    -2.825143     4.216908
 H    -3.979199    -4.404543     3.553433
 H    -5.143443    -3.388317     2.702339
 C    -0.100738    -0.515986     3.221860
 H    -0.491794    -0.344515     4.230988
 H     0.032570     0.464151     2.748303
 H     0.890684    -0.968178     3.321741
 C    -4.220065     1.740166    -2.107969
 H    -3.526974     2.253954    -2.768582
 C    -5.583068     1.721138    -2.395191
 H    -5.952867     2.227462    -3.283880
 C    -6.473346     1.051981    -1.550763
 H    -7.536349     1.036117    -1.777281
 C    -5.984463     0.400448    -0.414951
 H    -6.669224    -0.126768     0.245242
 C    -4.623128     0.419506    -0.118890
 H    -4.243074    -0.092737     0.759507
 B     1.691313    -0.157795     0.835411
 C     3.460444     1.363498     0.712738
 C     3.728899     0.312015     1.850344
 C     4.199347     1.045396    -0.593455
 H     4.010205     0.017974    -0.918013
 H     5.279651     1.187866    -0.485663
 H     3.845974     1.717830    -1.381857
 C     3.676959     2.823338     1.103808
 H     3.423714     3.473930     0.259943
 H     4.727235     3.001360     1.362327
 H     3.054557     3.116596     1.951930
 C     5.098959    -0.364573     1.796395
 H     5.175162    -1.094151     2.608894
 H     5.906012     0.366933     1.921628
 H     5.248393    -0.896424     0.854267
 C     3.471690     0.860234     3.260980
 H     2.496376     1.351156     3.330525
 H     4.244260     1.576447     3.561218
 H     3.480818     0.028278     3.971768
Li     0.550078     2.257434    -0.118539
 O     2.717554    -0.694918     1.584026
 O     2.032936     1.153452     0.447611
 O    -0.010000     3.866507     1.096876
 C    -0.619700     4.710321     0.123083
 H    -1.479593     4.192993    -0.324885
 H    -0.964012     5.646803     0.587361
 C     0.420750     5.020618    -0.934440
 H     1.255346     5.596824    -0.506682
 H    -0.038655     5.614549    -1.738260
 O     0.902318     3.782886    -1.449034
 C     1.766831     3.927220    -2.566818
 H     2.669598     4.495291    -2.299023
 H     2.045175     2.922114    -2.887093
 H     1.252237     4.438930    -3.391420
 C    -0.914217     3.511233     2.149085
 H    -1.286267     4.415641     2.649822
 H    -1.744654     2.917424     1.751862
 H    -0.345855     2.910994     2.861571
   92
4(dme), -1759.588429 a.u.
 B     0.942382     0.557381     0.073137
 C    -0.559173     0.708185     0.605186
 C    -1.736119     0.941085     0.881347
 C     2.097790     0.073859     1.185380
 C     1.164213     2.061521    -0.602043
 C    -3.054020     1.382333     1.231694
 C     3.482228     0.263424     0.884147
 C     4.479273    -0.165901     1.768910
 H     5.520857     0.009059     1.500784
 C     4.191784    -0.811085     2.971854
 C     2.847780    -1.038231     3.253832
 H     2.583009    -1.558748     4.174008
 C     1.817904    -0.619891     2.396324
 C     3.971399     0.937092    -0.384546
 H     3.803157     2.018707    -0.364968
 H     3.469561     0.550531    -1.273606
 H     5.047887     0.769008    -0.507283
 C     0.412558    -0.962734     2.853851
 H     0.448792    -1.578290     3.760759
 H    -0.137785    -1.526147     2.091388
 H    -0.185403    -0.073177     3.073342
 C     5.287502    -1.232505     3.923234
 H     5.647599    -0.386361     4.525107
 H     6.155794    -1.633708     3.386460
 H     4.938859    -2.001632     4.621925
 C     1.400797     3.187309     0.237110
 C     1.542083     4.472382    -0.302587
 H     1.730624     5.305775     0.373859
 C     1.437900     4.722531    -1.671479
 C     1.010338     2.332957    -1.986227
 C     1.503797     3.069457     1.745795
 H     2.437919     2.590694     2.059101
 H     0.688708     2.470031     2.163128
 H     1.463941     4.061653     2.210058
 C     1.153087     3.633218    -2.492780
 H     1.034163     3.796612    -3.563786
 C     1.630059     6.110930    -2.237094
 H     1.256897     6.880774    -1.551231
 H     1.108459     6.230556    -3.193814
 H     2.691700     6.330708    -2.418267
 C     0.677060     1.255125    -2.999878
 H     0.458471     1.699745    -3.978110
 H    -0.204597     0.671792    -2.702410
 H     1.498128     0.543085    -3.135823
 C    -3.818251     0.722406     2.217800
 H    -3.389498    -0.134215     2.729009
 C    -5.098695     1.167920     2.544586
 H    -5.667424     0.649824     3.313029
 C    -5.647326     2.280040     1.900154
 H    -6.643761     2.627113     2.159709
 C    -4.898165     2.950466     0.928786
 H    -5.310029     3.825498     0.432388
 C    -3.617672     2.511521     0.596783
 H    -3.027123     3.042758    -0.143827
 B     1.007065    -0.869185    -0.902128
 C     0.326802    -2.960363    -1.762906
 C     1.887258    -2.799873    -1.841034
 C    -0.158062    -4.266955    -1.138200
 H     0.211832    -4.386381    -0.117324
 H     0.175824    -5.126720    -1.730633
 H    -1.253736    -4.287315    -1.114128
 C    -0.380209    -2.718444    -3.102428
 H    -1.459480    -2.642371    -2.933790
 H    -0.198195    -3.540231    -3.803196
 H    -0.040861    -1.787327    -3.564997
 C     2.634112    -3.510046    -0.701369
 H     3.676548    -3.178933    -0.708924
 H     2.614907    -4.599600    -0.817737
 H     2.217673    -3.248830     0.276286
 C     2.506854    -3.176767    -3.186830
 H     2.095007    -2.580911    -4.004706
 H     2.348026    -4.238413    -3.410904
 H     3.585807    -2.996853    -3.150704
Li    -1.682518    -1.158811    -0.170857
 O     2.059496    -1.377834    -1.636383
 O    -0.033168    -1.849254    -0.877082
 O    -3.253420    -1.109244    -1.466687
 C    -4.422114    -1.555456    -0.780876
 H    -4.789496    -0.761526    -0.117396
 H    -5.212593    -1.813873    -1.500768
 C    -4.042941    -2.785747     0.019834
 H    -3.788582    -3.624767    -0.645075
 H    -4.889913    -3.087044     0.652875
 O    -2.915168    -2.453380     0.825939
 C    -2.567791    -3.473778     1.760373
 H    -2.330379    -4.413858     1.245320
 H    -1.690457    -3.122028     2.303957
 H    -3.393278    -3.643199     2.464175
 C    -3.498329     0.018668    -2.313092
 H    -4.210103    -0.251160    -3.104315
 H    -3.889713     0.860875    -1.730891
 H    -2.541633     0.294050    -2.758487
   92
TS_4(dme)-7(dme), -1759.548477 a.u.
 B     1.307684     0.407204     0.137913
 C     0.007754    -0.005638     0.734721
 C    -1.203340    -0.276511     1.105901
 C     2.701550    -0.315529     0.536535
 C     1.287553     1.937357    -0.425094
 C    -1.937635    -0.025698     2.340195
 C     3.826960    -0.305312    -0.334196
 C     5.058208    -0.836891     0.068234
 H     5.894578    -0.805376    -0.628939
 C     5.245859    -1.407550     1.325884
 C     4.141555    -1.445544     2.175901
 H     4.251969    -1.894792     3.161941
 C     2.892150    -0.925999     1.811531
 C     3.759547     0.227425    -1.749020
 H     3.361933     1.244116    -1.794682
 H     3.116961    -0.402868    -2.377769
 H     4.753506     0.231202    -2.209359
 C     1.790794    -1.070227     2.843216
 H     2.206620    -1.412301     3.797707
 H     1.039713    -1.801711     2.527453
 H     1.257900    -0.133113     3.024932
 C     6.592420    -1.938927     1.758671
 H     6.488168    -2.766155     2.470083
 H     7.191317    -1.161399     2.253340
 H     7.175743    -2.299449     0.903679
 C     1.561987     2.950806     0.540296
 C     1.557817     4.303060     0.185377
 H     1.780204     5.045756     0.950821
 C     1.277656     4.729923    -1.115589
 C     0.991561     2.376020    -1.739536
 C     1.843610     2.610906     1.989032
 H     2.673944     1.905058     2.089945
 H     0.970510     2.146947     2.464341
 H     2.092813     3.512508     2.559197
 C     0.992609     3.745663    -2.058494
 H     0.774158     4.043284    -3.083781
 C     1.307155     6.195911    -1.482212
 H     0.739208     6.803339    -0.766416
 H     0.885021     6.368277    -2.478421
 H     2.333047     6.588243    -1.488471
 C     0.648305     1.425439    -2.868155
 H     0.836100     1.896238    -3.840371
 H    -0.404926     1.120827    -2.849631
 H     1.235100     0.507432    -2.821767
 C    -2.146446    -1.050418     3.290517
 H    -1.691922    -2.023268     3.120825
 C    -2.907189    -0.826857     4.436900
 H    -3.036251    -1.632820     5.156152
 C    -3.501086     0.417382     4.669580
 H    -4.097349     0.586972     5.561901
 C    -3.305613     1.442430     3.739853
 H    -3.743709     2.423392     3.912906
 C    -2.537195     1.228968     2.595148
 H    -2.371367     2.041762     1.892260
 B     0.232273    -1.102957    -0.672259
 C    -0.678396    -2.430045    -2.363626
 C     0.073292    -3.311248    -1.300819
 C    -2.075268    -2.918159    -2.742529
 H    -2.744028    -2.968804    -1.880143
 H    -2.021758    -3.914089    -3.197133
 H    -2.517254    -2.240938    -3.482777
 C     0.145653    -2.174912    -3.630768
 H    -0.334719    -1.389164    -4.221846
 H     0.211639    -3.078076    -4.246646
 H     1.159976    -1.846612    -3.388982
 C    -0.865969    -3.966383    -0.278213
 H    -0.261134    -4.415669     0.515450
 H    -1.477278    -4.753207    -0.733138
 H    -1.526748    -3.226240     0.185672
 C     1.027897    -4.352881    -1.882730
 H     1.802791    -3.892783    -2.500040
 H     0.484658    -5.088504    -2.487710
 H     1.524809    -4.885003    -1.065705
Li    -2.316407    -0.402164    -0.692136
 O     0.858456    -2.322924    -0.586352
 O    -0.796060    -1.149442    -1.656754
 O    -3.230847     1.252641    -1.436682
 C    -4.646494     1.127393    -1.371185
 H    -5.010648     1.504215    -0.403809
 H    -5.125296     1.715050    -2.169187
 C    -4.966593    -0.349527    -1.552768
 H    -4.658410    -0.674562    -2.551541
 H    -6.043993    -0.530951    -1.442787
 O    -4.221997    -1.151186    -0.632367
 C    -4.841940    -1.308033     0.652432
 H    -5.790658    -1.848710     0.542297
 H    -4.150609    -1.883449     1.267269
 H    -5.016082    -0.342444     1.139784
 C    -2.770174     2.600575    -1.297202
 H    -3.135061     3.212623    -2.132376
 H    -3.121042     3.029513    -0.349745
 H    -1.680448     2.576448    -1.306153
   92
7(dme), -1759.589898 a.u.
 B     1.424623    -0.034955    -0.031069
 C    -0.145974    -0.036556    -0.034031
 C    -1.005609     1.022107     0.228721
 C     2.191727    -1.352369     0.458602
 C     2.247676     1.202364    -0.603676
 C    -0.580704     2.328453     0.731753
 C     3.015108    -2.092450    -0.432784
 C     3.647801    -3.265784    -0.008929
 H     4.264202    -3.814610    -0.719901
 C     3.513266    -3.755335     1.291901
 C     2.696939    -3.036958     2.165934
 H     2.567237    -3.396304     3.186236
 C     2.036972    -1.865224     1.774114
 C     3.189188    -1.690477    -1.883262
 H     3.507210    -0.649657    -1.988194
 H     2.247762    -1.801784    -2.436939
 H     3.933195    -2.325404    -2.376505
 C     1.201853    -1.157630     2.823221
 H     1.019507    -1.812634     3.682754
 H     0.237741    -0.832007     2.423082
 H     1.709851    -0.260674     3.201852
 C     4.243891    -4.999846     1.740398
 H     5.272730    -4.770778     2.051152
 H     4.310020    -5.740566     0.934987
 H     3.745875    -5.472353     2.594547
 C     3.298417     1.817680     0.131112
 C     4.015332     2.887924    -0.412417
 H     4.803514     3.347137     0.182609
 C     3.756832     3.379112    -1.693386
 C     1.973201     1.716557    -1.900405
 C     3.648757     1.391003     1.541357
 H     3.816697     0.312860     1.614995
 H     2.841992     1.648734     2.239245
 H     4.554070     1.900731     1.888217
 C     2.732738     2.771796    -2.420003
 H     2.513146     3.131675    -3.424454
 C     4.575933     4.506282    -2.277776
 H     4.762405     5.293109    -1.537284
 H     4.072482     4.963792    -3.136381
 H     5.557067     4.152459    -2.623651
 C     0.877914     1.161648    -2.793715
 H     1.041816     1.470048    -3.832813
 H    -0.108355     1.525300    -2.484360
 H     0.827462     0.068840    -2.773836
 C     0.014783     2.494128     2.005219
 H     0.254453     1.611320     2.591253
 C     0.280111     3.761552     2.528710
 H     0.734367     3.848016     3.514115
 C    -0.010965     4.910941     1.792972
 H     0.207582     5.896607     2.195176
 C    -0.596689     4.771504     0.528457
 H    -0.828860     5.656264    -0.061318
 C    -0.901645     3.512032     0.021888
 H    -1.381188     3.421064    -0.950872
 B    -0.899561    -1.332961    -0.402259
 C    -2.711478    -2.683694    -0.993736
 C    -1.398504    -3.541119    -0.838989
 C    -3.937659    -3.234646    -0.268052
 H    -3.760401    -3.332135     0.805248
 H    -4.214346    -4.217837    -0.665973
 H    -4.792239    -2.563477    -0.411116
 C    -3.056707    -2.370147    -2.456057
 H    -3.861501    -1.627710    -2.484615
 H    -3.401300    -3.261917    -2.990013
 H    -2.192775    -1.958667    -2.986964
 C    -1.305124    -4.275920     0.506948
 H    -0.283151    -4.645419     0.631813
 H    -1.994773    -5.125843     0.558069
 H    -1.517897    -3.602057     1.342989
 C    -1.119721    -4.513011    -1.985181
 H    -1.027932    -3.993809    -2.942131
 H    -1.913652    -5.264643    -2.067276
 H    -0.176325    -5.034433    -1.795261
Li    -2.979242     0.366823     0.067082
 O    -0.368544    -2.527658    -0.835439
 O    -2.318301    -1.429588    -0.366775
 O    -4.490994     1.352952    -0.887326
 C    -5.470939     1.785157     0.051731
 H    -5.909057     2.742564    -0.266254
 H    -6.275454     1.037588     0.124265
 C    -4.776885     1.959688     1.388013
 H    -5.514306     2.235129     2.156893
 H    -4.017212     2.752074     1.323940
 O    -4.155733     0.719245     1.712637
 C    -3.438916     0.766958     2.950349
 H    -4.126315     0.992744     3.777045
 H    -3.003072    -0.222221     3.098442
 H    -2.640068     1.516554     2.907963
 C    -4.972176     1.270502    -2.221645
 H    -5.792541     0.542979    -2.303454
 H    -5.326263     2.251334    -2.566932
 H    -4.134894     0.950196    -2.843910
   92
TS_7(dme)-5a(dme), -1759.568384 a.u.
 B     1.607261     0.116554     0.090845
 C     0.067320     0.050657    -0.109823
 C    -0.923468    -0.888591    -0.182089
 C     2.552872    -1.072833    -0.369270
 C     2.204840     1.477287     0.672289
 C    -0.837835    -2.300339     0.230713
 C     3.512474    -1.628579     0.522611
 C     4.332172    -2.684756     0.114799
 H     5.050943    -3.096235     0.822128
 C     4.264149    -3.219721    -1.173734
 C     3.333253    -2.666359    -2.052577
 H     3.268922    -3.054548    -3.068347
 C     2.472801    -1.628044    -1.674389
 C     3.658758    -1.142633     1.950976
 H     2.745491    -1.326036     2.532236
 H     3.864043    -0.069246     2.002688
 H     4.474714    -1.668611     2.457944
 C     1.487799    -1.142123    -2.720548
 H     1.872291    -1.342778    -3.727586
 H     1.260445    -0.076570    -2.651844
 H     0.528356    -1.665489    -2.624706
 C     5.151361    -4.369334    -1.591005
 H     6.124842    -4.329059    -1.088965
 H     5.327130    -4.368448    -2.672479
 H     4.696966    -5.337072    -1.337023
 C     1.815497     1.994937     1.934301
 C     2.321809     3.218714     2.390551
 H     2.016501     3.581913     3.371153
 C     3.201813     3.984674     1.626583
 C     3.106208     2.257015    -0.104579
 C     0.892377     1.229016     2.859193
 H     1.426882     0.428645     3.389448
 H     0.073952     0.760960     2.305868
 H     0.465469     1.890643     3.622060
 C     3.576372     3.482839     0.377258
 H     4.257918     4.062887    -0.243625
 C     3.715539     5.318950     2.116098
 H     4.789280     5.431095     1.923914
 H     3.551338     5.441014     3.192138
 H     3.211088     6.153605     1.610266
 C     3.559672     1.823030    -1.485030
 H     4.237526     2.565274    -1.920011
 H     2.712484     1.710627    -2.172637
 H     4.080296     0.861006    -1.461378
 C    -1.367568    -3.323989    -0.583876
 H    -1.802977    -3.050856    -1.542881
 C    -1.311192    -4.660849    -0.195693
 H    -1.701933    -5.431074    -0.857499
 C    -0.765960    -5.016185     1.042601
 H    -0.736662    -6.057688     1.352174
 C    -0.260234    -4.015787     1.876353
 H     0.171576    -4.278968     2.839837
 C    -0.285870    -2.680190     1.473221
 H     0.125040    -1.909662     2.120985
 B    -0.986762     0.897890    -0.827748
 C    -2.774240     2.390541    -1.240920
 C    -1.643249     2.545119    -2.326246
 C    -3.979207     1.587523    -1.758808
 H    -3.656536     0.646136    -2.216418
 H    -4.553471     2.147940    -2.504308
 H    -4.655497     1.361897    -0.924626
 C    -3.258037     3.696126    -0.608979
 H    -4.028940     3.483973     0.140885
 H    -3.696562     4.359680    -1.363919
 H    -2.441412     4.224552    -0.112275
 C    -2.142932     2.632837    -3.770436
 H    -1.285461     2.727568    -4.444718
 H    -2.786261     3.508953    -3.917449
 H    -2.696450     1.736575    -4.061518
 C    -0.698685     3.725582    -2.035079
 H    -0.323512     3.690015    -1.007563
 H    -1.184332     4.694341    -2.199437
 H     0.162968     3.654899    -2.706362
 O    -0.889545     1.335936    -2.170022
 O    -2.111736     1.604689    -0.217762
Li    -2.866924    -0.128697     0.311088
 O    -4.405986    -1.450772     0.112011
 C    -5.281768    -1.431782     1.232097
 H    -6.071674    -0.680616     1.078749
 H    -5.754764    -2.414978     1.368530
 C    -4.443929    -1.093074     2.451295
 H    -3.751345    -1.914507     2.684581
 H    -5.097659    -0.921915     3.319094
 O    -3.708583     0.085286     2.137425
 C    -2.949777     0.602469     3.230202
 H    -2.242889    -0.148343     3.606039
 H    -2.400773     1.462743     2.846653
 H    -3.618318     0.915913     4.043232
 C    -4.998471    -1.952371    -1.079836
 H    -5.342140    -2.984592    -0.933166
 H    -5.845762    -1.326580    -1.393403
 H    -4.224004    -1.934891    -1.847776
   92
5a(dme), -1759.598208 a.u.
 B    -2.061151     0.049876    -0.393457
 C    -0.756087    -0.496346    -0.591899
 C     0.500595    -0.997252    -0.595389
 C    -3.418662    -0.809107    -0.473924
 C    -2.038162     1.605290     0.061364
 C     1.292918    -1.171709    -1.864928
 C    -4.626165    -0.261902    -0.996689
 C    -5.803529    -1.018604    -1.034388
 C    -5.861391    -2.331759    -0.566620
 C    -4.681544    -2.878882    -0.065814
 C    -3.481992    -2.155975    -0.014573
 C    -4.709911     1.140832    -1.565181
 C    -2.278008    -2.883979     0.542520
 C    -7.153028    -3.116370    -0.581116
 C    -2.262736     1.908351     1.434604
 C    -2.188245     3.224122     1.898373
 C    -1.893259     4.294882     1.044477
 C    -1.742277     2.688409    -0.797874
 C    -2.578429     0.805248     2.422710
 C    -1.673253     4.001563    -0.299933
 C    -1.847035     5.714735     1.562425
 C    -1.523878     2.503180    -2.287220
 C     1.078733    -0.343407    -2.988397
 C     1.795716    -0.518274    -4.170355
 C     2.757654    -1.530016    -4.277647
 C     2.985541    -2.365160    -3.183234
 C     2.269758    -2.184548    -1.993989
 B     1.161140    -1.288358     0.762453
 O     2.572515    -1.169324     0.914534
 O     0.581991    -1.544554     1.980724
 C     1.564200    -1.362670     3.029382
 C     2.925214    -1.591650     2.266991
 C     4.099372    -0.749473     2.760423
 C     3.329703    -3.068737     2.178204
 C     1.402208     0.069268     3.559918
 C     1.271121    -2.369226     4.141469
 H    -6.704231    -0.564755    -1.446794
 H    -4.688970    -3.905375     0.299578
 H    -4.514446     1.908261    -0.809927
 H    -3.984271     1.296112    -2.370611
 H    -5.706685     1.325879    -1.981284
 H    -2.581240    -3.833217     1.000663
 H    -1.547944    -3.114401    -0.243391
 H    -1.744213    -2.290764     1.289175
 H    -6.966072    -4.196306    -0.589537
 H    -7.767697    -2.901172     0.304609
 H    -7.762333    -2.873038    -1.459761
 H    -2.365303     3.422392     2.955472
 H    -3.506765     0.285811     2.158548
 H    -1.789767     0.043977     2.425957
 H    -2.687908     1.203208     3.438585
 H    -1.455108     4.816817    -0.991094
 H    -1.285869     5.785616     2.502848
 H    -1.377529     6.390348     0.838512
 H    -2.854562     6.103306     1.764583
 H    -2.244756     3.094122    -2.868163
 H    -0.523838     2.839954    -2.597944
 H    -1.625990     1.455287    -2.573948
 H     0.313622     0.422288    -2.914972
 H     1.598502     0.133656    -5.018441
 H     3.307411    -1.672130    -5.204259
 H     3.703068    -3.179864    -3.259067
 H     2.434895    -2.868202    -1.165090
 H     3.884004     0.320054     2.700726
 H     4.341904    -0.996204     3.800242
 H     4.988700    -0.958111     2.154276
 H     4.165208    -3.174231     1.477875
 H     3.648747    -3.454949     3.151769
 H     2.501283    -3.685089     1.816317
 H     0.368020     0.209713     3.886206
 H     2.063936     0.262463     4.411391
 H     1.608262     0.810898     2.781566
 H     1.236937    -3.392740     3.761643
 H     2.026224    -2.310869     4.934085
 H     0.296283    -2.144439     4.584959
Li     2.953436    -0.004747    -0.596544
 O     2.875765     1.935065    -0.184006
 C     3.957731     2.612062    -0.812817
 H     3.702588     2.827102    -1.860872
 H     4.170070     3.562489    -0.302355
 C     5.171846     1.705609    -0.735882
 H     5.519251     1.601449     0.302613
 H     5.989614     2.122766    -1.340024
 O     4.781820     0.430060    -1.243242
 C     5.859702    -0.494209    -1.377648
 H     6.319234    -0.704743    -0.402202
 H     5.435681    -1.406971    -1.797209
 H     6.620779    -0.095659    -2.060456
 C     1.671093     2.718429    -0.121669
 H     1.810480     3.567406     0.557725
 H     1.403484     3.083871    -1.119112
 H     0.877238     2.068304     0.243100
   92
TS_5a(dme)-5(dme), -1759.597846 a.u.
 B    -1.964951     0.008193    -0.351832
 C    -0.667324    -0.571234    -0.495577
 C     0.572058    -1.112690    -0.484771
 C    -3.318158    -0.866982    -0.356212
 C    -1.983361     1.600967    -0.068184
 C     1.302525    -1.482231    -1.751570
 C    -4.505350    -0.402695    -0.992562
 C    -5.679783    -1.165358    -0.971811
 C    -5.753478    -2.403578    -0.334095
 C    -4.592401    -2.870860     0.279642
 C    -3.396339    -2.140611     0.277217
 C    -4.570489     0.910756    -1.746931
 C    -2.212472    -2.782329     0.967644
 C    -7.041934    -3.192406    -0.291292
 C    -2.318166     2.051880     1.238575
 C    -2.325775     3.416752     1.545928
 C    -2.018269     4.392057     0.590920
 C    -1.650147     2.588808    -1.025388
 C    -2.665256     1.062436     2.331031
 C    -1.681660     3.952095    -0.689822
 C    -2.085368     5.864729     0.927257
 C    -1.236955     2.232605    -2.439612
 C     0.951460    -0.911718    -2.994130
 C     1.591319    -1.285003    -4.173196
 C     2.604385    -2.251581    -4.158950
 C     2.962183    -2.838028    -2.944353
 C     2.327563    -2.452781    -1.758267
 B     1.259529    -1.271010     0.886570
 O     2.651528    -1.010052     1.004314
 O     0.718909    -1.507103     2.124806
 C     1.691204    -1.181049     3.148261
 C     3.062649    -1.300178     2.374802
 C     4.135230    -0.296661     2.792010
 C     3.638200    -2.722073     2.370893
 C     1.382018     0.244868     3.625850
 C     1.519336    -2.165644     4.304794
 H    -6.564633    -0.777343    -1.475461
 H    -4.612441    -3.839154     0.778994
 H    -4.406307     1.774188    -1.095141
 H    -3.814595     0.963170    -2.538110
 H    -5.550381     1.030933    -2.222582
 H    -2.532005    -3.661612     1.539810
 H    -1.457652    -3.114490     0.244541
 H    -1.700069    -2.094789     1.644782
 H    -6.851344    -4.270301    -0.232092
 H    -7.652429    -2.924529     0.582921
 H    -7.655862    -3.006958    -1.180401
 H    -2.587048     3.728400     2.557086
 H    -3.577537     0.504725     2.090992
 H    -1.871584     0.315643     2.453145
 H    -2.818383     1.570022     3.290607
 H    -1.444291     4.689898    -1.457106
 H    -1.722093     6.064465     1.942734
 H    -1.487926     6.464399     0.230861
 H    -3.115884     6.242843     0.877520
 H    -1.541285     3.011991    -3.149310
 H    -0.145469     2.126462    -2.528128
 H    -1.666495     1.280676    -2.758454
 H     0.137559    -0.194464    -3.008125
 H     1.290951    -0.828677    -5.113726
 H     3.092007    -2.553150    -5.082272
 H     3.722376    -3.616373    -2.917339
 H     2.600694    -2.944057    -0.828045
 H     3.797662     0.733615     2.657936
 H     4.410519    -0.438885     3.843175
 H     5.038341    -0.445182     2.188835
 H     4.472390    -2.772095     1.663036
 H     4.012334    -3.004717     3.360239
 H     2.886523    -3.455459     2.063523
 H     0.345056     0.283306     3.971470
 H     2.034140     0.546519     4.452788
 H     1.488072     0.971477     2.814572
 H     1.587092    -3.202173     3.967299
 H     2.275016    -1.996778     5.080910
 H     0.532532    -2.024730     4.756387
Li     2.757862     0.128391    -0.586660
 O     2.736620     2.061985    -0.115198
 C     3.702563     2.778178    -0.876556
 H     3.278617     3.047153    -1.854991
 H     3.996300     3.701892    -0.357431
 C     4.911714     1.878996    -1.045101
 H     5.426493     1.729643    -0.084215
 H     5.617988     2.331997    -1.754972
 O     4.446478     0.624962    -1.539890
 C     5.497514    -0.268711    -1.909751
 H     6.136562    -0.497398    -1.045678
 H     5.019410    -1.177546    -2.274902
 H     6.108220     0.174704    -2.706444
 C     1.587312     2.854122     0.226675
 H     1.874188     3.638599     0.937849
 H     1.149868     3.308218    -0.667291
 H     0.850770     2.187399     0.674014
   92
5(dme), -1759.620175 a.u.
 B    -1.330182     0.520940     0.131038
 C     0.056767     0.596202     0.500406
 C     1.323536     0.833151     0.900270
 C    -2.232344    -0.786111     0.426825
 C    -1.965543     1.822963    -0.580277
 C     1.635804     1.519882     2.199732
 C    -3.115421    -1.313696    -0.559029
 C    -3.881141    -2.459692    -0.298901
 C    -3.833528    -3.123227     0.929518
 C    -2.993909    -2.590754     1.910677
 C    -2.209191    -1.450794     1.685970
 C    -3.308504    -0.652549    -1.911110
 C    -1.388699    -0.932326     2.848492
 C    -4.656738    -4.365353     1.185365
 C    -3.062738     2.481460     0.038690
 C    -3.633040     3.620061    -0.541550
 C    -3.156793     4.160038    -1.738800
 C    -1.469546     2.388306    -1.781060
 C    -3.641749     1.993355     1.351632
 C    -2.067280     3.527513    -2.337388
 C    -3.810273     5.369561    -2.367290
 C    -0.276833     1.805505    -2.509747
 C     0.667539     2.301427     2.854919
 C     0.941531     2.918479     4.073184
 C     2.194818     2.770461     4.675651
 C     3.169971     2.003695     4.037140
 C     2.894497     1.389563     2.813552
 B     2.452661     0.480396    -0.098151
 O     2.244444    -0.465302    -1.120795
 O     3.724708     0.996586    -0.172064
 C     4.321364     0.597703    -1.433872
 C     3.515585    -0.710046    -1.792479
 C     3.246338    -0.922974    -3.280808
 C     4.116735    -1.980527    -1.176913
 C     4.087646     1.748841    -2.422629
 C     5.820377     0.395473    -1.214998
Li     0.584229    -1.348789    -0.505838
 H    -4.549653    -2.831709    -1.075195
 H    -2.962921    -3.063852     2.891715
 H    -3.875888     0.280052    -1.821931
 H    -2.361001    -0.386030    -2.388805
 H    -3.859481    -1.314411    -2.590226
 H    -1.591635    -1.513085     3.755880
 H    -0.314878    -0.975260     2.650372
 H    -1.612654     0.118419     3.059428
 H    -4.884884    -4.481038     2.250735
 H    -5.606236    -4.336926     0.638770
 H    -4.131033    -5.277308     0.867379
 H    -4.471325     4.101865    -0.039048
 H    -4.091990     0.998684     1.259955
 H    -2.869986     1.917428     2.127258
 H    -4.413921     2.679535     1.716844
 H    -1.665250     3.933017    -3.265466
 H    -4.134191     6.091443    -1.608270
 H    -3.126345     5.884711    -3.051034
 H    -4.701967     5.092302    -2.947011
 H    -0.189088     2.228619    -3.517655
 H     0.657523     2.012209    -1.974967
 H    -0.340538     0.714767    -2.599540
 H    -0.303317     2.421197     2.383337
 H     0.175551     3.523019     4.553671
 H     2.408812     3.252096     5.626466
 H     4.151756     1.883362     4.489976
 H     3.672006     0.811521     2.322112
 H     2.693711    -0.086714    -3.714162
 H     4.185970    -1.043767    -3.832004
 H     2.654621    -1.833969    -3.421736
 H     3.413063    -2.809252    -1.305997
 H     5.058860    -2.253184    -1.663613
 H     4.305327    -1.851971    -0.106480
 H     4.507892     2.665796    -1.998790
 H     4.573185     1.559093    -3.386024
 H     3.020730     1.918639    -2.596223
 H     6.021906    -0.315422    -0.410263
 H     6.306122     0.037731    -2.130205
 H     6.278327     1.350929    -0.940654
 O     0.124720    -2.993722    -1.622781
 C    -0.295061    -4.001719    -0.695332
 H    -1.273192    -3.732379    -0.278504
 H    -0.374511    -4.972873    -1.205104
 C     0.756926    -4.089952     0.392569
 H     1.699217    -4.497018    -0.005949
 H     0.400644    -4.754773     1.192917
 O     0.975739    -2.778394     0.893542
 C     1.875379    -2.731929     1.997106
 H     2.851702    -3.154781     1.721760
 H     1.990085    -1.682309     2.269479
 H     1.465936    -3.290713     2.848700
 C    -0.656033    -2.986032    -2.819083
 H    -0.505551    -3.921690    -3.374470
 H    -1.718701    -2.859767    -2.587930
 H    -0.307471    -2.145640    -3.422221
   92
TS_4(dme)-4a(dme), -1759.574287 a.u.
 B    -0.880830    -0.540674    -0.178583
 C    -0.911365     1.038122    -0.425267
 C    -1.085782     2.250992    -0.491834
 C     0.165796    -1.394981    -1.172850
 C    -2.479901    -1.025107    -0.209663
 C    -1.327449     3.650636    -0.647758
 C     0.369586    -2.793910    -0.919439
 C     1.280029    -3.546644    -1.669270
 H     1.383053    -4.608911    -1.448788
 C     2.026547    -2.998126    -2.716229
 C     1.810714    -1.653856    -3.000096
 H     2.329690    -1.207153    -3.848065
 C     0.902308    -0.857134    -2.272450
 C    -0.478171    -3.571649     0.070391
 H    -1.495692    -3.696737    -0.318369
 H    -0.583908    -3.081878     1.038374
 H    -0.057307    -4.570766     0.232697
 C     0.670307     0.534552    -2.854652
 H     1.155074     0.605126    -3.835229
 H     1.054547     1.360795    -2.247151
 H    -0.395329     0.736502    -2.985803
 C     2.999104    -3.837168    -3.513143
 H     3.346455    -3.306155    -4.406227
 H     2.541832    -4.778476    -3.841209
 H     3.886907    -4.107468    -2.923358
 C    -3.079704    -1.674630    -1.327482
 C    -4.410694    -2.116981    -1.280079
 H    -4.823430    -2.621820    -2.153204
 C    -5.229754    -1.911555    -0.172212
 C    -3.356554    -0.731439     0.874283
 C    -2.375910    -1.892694    -2.656226
 H    -1.639547    -2.703129    -2.630692
 H    -1.847922    -0.995192    -2.989599
 H    -3.111378    -2.145548    -3.428570
 C    -4.683720    -1.181489     0.881171
 H    -5.313115    -0.937640     1.736977
 C    -6.646280    -2.435360    -0.124744
 H    -7.076329    -2.523110    -1.129291
 H    -7.298218    -1.779954     0.464790
 H    -6.693474    -3.433105     0.334508
 C    -2.952344     0.115599     2.068106
 H    -3.840762     0.570985     2.521451
 H    -2.279766     0.928029     1.777937
 H    -2.453023    -0.477589     2.840281
 C    -1.356978     4.242490    -1.930140
 H    -1.206611     3.612030    -2.801587
 C    -1.586439     5.608090    -2.081411
 H    -1.609936     6.040824    -3.078627
 C    -1.794250     6.419628    -0.962487
 H    -1.977859     7.483832    -1.084044
 C    -1.771672     5.849590     0.313235
 H    -1.940468     6.470856     1.189492
 C    -1.540302     4.484746     0.471952
 H    -1.532248     4.041441     1.463587
 B    -0.053448    -0.663542     1.359185
 C     0.813448    -1.307361     3.428589
 C     1.554620    -0.008347     2.951627
 C     0.273120    -1.255953     4.858011
 H    -0.428597    -0.430563     4.996394
 H     1.088581    -1.150499     5.583606
 H    -0.257662    -2.187380     5.078970
 C     1.637068    -2.588219     3.228889
 H     0.989394    -3.453990     3.396240
 H     2.475962    -2.645882     3.931249
 H     2.027692    -2.657025     2.208748
 C     1.000843     1.275651     3.584308
 H     1.420623     2.142959     3.063975
 H     1.270015     1.349210     4.643332
 H    -0.088146     1.324137     3.495827
 C     3.074681    -0.044449     3.087657
 H     3.516856    -0.863844     2.518016
 H     3.359477    -0.157643     4.140292
 H     3.508050     0.894186     2.725403
 O     1.184615     0.026397     1.538391
 O    -0.309883    -1.372964     2.515559
Li     1.907305     0.466137    -0.168549
 O     2.815839     2.245130    -0.526167
 C     4.234983     2.149421    -0.491504
 H     4.688829     2.934540    -1.113630
 H     4.588496     2.277029     0.542790
 C     4.622706     0.782067    -1.018573
 H     5.697999     0.618303    -0.856224
 H     4.414695     0.698351    -2.095041
 O     3.855502    -0.180885    -0.304438
 C     4.300363    -1.522845    -0.510030
 H     5.288167    -1.665536    -0.051282
 H     3.566278    -2.176674    -0.038793
 H     4.344609    -1.757307    -1.578253
 C     2.329470     3.516863    -0.086229
 H     2.669802     3.724151     0.937528
 H     2.685298     4.310359    -0.755547
 H     1.242683     3.467280    -0.114702
   92
4a(dme), -1759.575625 a.u.
 B     0.638053     0.817569    -0.009303
 C     1.646744    -0.235529    -0.650859
 C     2.490349    -1.079733    -0.935273
 C    -0.758081     1.150218    -0.873711
 C     1.520993     2.200617     0.296459
 C     3.492105    -2.037253    -1.270005
 C    -1.694617     2.087601    -0.327474
 C    -2.859626     2.459203    -1.019556
 H    -3.517674     3.203158    -0.570655
 C    -3.185911     1.933822    -2.270101
 C    -2.313247     0.979610    -2.791970
 H    -2.543837     0.531676    -3.757776
 C    -1.134935     0.582032    -2.134295
 C    -1.476753     2.752248     1.015824
 H    -0.631726     3.445674     0.989173
 H    -1.241469     2.020770     1.796222
 H    -2.368830     3.309216     1.324803
 C    -0.296075    -0.445475    -2.874531
 H    -0.823877    -0.785668    -3.773762
 H    -0.053082    -1.315278    -2.259238
 H     0.664809    -0.029183    -3.188070
 C    -4.403792     2.398444    -3.035754
 H    -4.820901     1.597648    -3.657634
 H    -4.157042     3.231110    -3.708227
 H    -5.193398     2.754128    -2.363340
 C     1.988179     2.963840    -0.816212
 C     2.723401     4.142400    -0.638670
 H     3.058271     4.687553    -1.520801
 C     3.048559     4.634270     0.624758
 C     1.887249     2.695317     1.579048
 C     1.755177     2.541522    -2.253655
 H     0.695527     2.565094    -2.529730
 H     2.113642     1.521860    -2.426995
 H     2.289794     3.206931    -2.940704
 C     2.624247     3.883380     1.717069
 H     2.877265     4.225962     2.719936
 C     3.815141     5.925292     0.796960
 H     4.635602     6.006824     0.073461
 H     4.244926     6.004122     1.801897
 H     3.170497     6.803122     0.648361
 C     1.542806     1.994425     2.877579
 H     1.849361     2.606759     3.733487
 H     2.036200     1.023365     2.959214
 H     0.469543     1.802121     2.982214
 C     3.233545    -3.083728    -2.182328
 H     2.251896    -3.147865    -2.643728
 C     4.217618    -4.018709    -2.495540
 H     3.996229    -4.815029    -3.202452
 C     5.483678    -3.936686    -1.909811
 H     6.250207    -4.666662    -2.156353
 C     5.755932    -2.905423    -1.005959
 H     6.738614    -2.831140    -0.546440
 C     4.777159    -1.967613    -0.687526
 H     4.988687    -1.166053     0.013648
 B     0.219656    -0.358820     1.201994
 C     0.244062    -1.955960     2.899523
 C    -0.764837    -2.417156     1.790217
 C     1.263739    -3.014509     3.323881
 H     1.882856    -3.332697     2.482352
 H     0.768989    -3.893765     3.753905
 H     1.927136    -2.593236     4.085980
 C    -0.443790    -1.364430     4.140409
 H     0.312457    -0.875401     4.761548
 H    -0.937732    -2.136047     4.741443
 H    -1.186494    -0.609447     3.862204
 C    -0.162185    -3.436475     0.814795
 H    -0.857014    -3.595026    -0.017251
 H     0.006816    -4.403119     1.300954
 H     0.784509    -3.078154     0.401136
 C    -2.112273    -2.914244     2.308125
 H    -2.637784    -2.150870     2.885957
 H    -1.973876    -3.797805     2.942301
 H    -2.752958    -3.206714     1.468999
 O    -0.954866    -1.170655     1.040678
 O     0.951906    -0.882537     2.247151
Li    -2.353623    -0.479974    -0.074722
 O    -3.525805    -1.759882    -1.151760
 C    -4.816922    -1.932935    -0.578969
 H    -5.555206    -2.165528    -1.360010
 H    -4.797042    -2.763099     0.142426
 C    -5.193996    -0.634888     0.107747
 H    -6.123344    -0.777587     0.678080
 H    -5.349450     0.166001    -0.628695
 O    -4.123162    -0.283783     0.979954
 C    -4.437620     0.812235     1.839113
 H    -5.276235     0.548937     2.497192
 H    -3.548552     1.011058     2.437972
 H    -4.690322     1.705503     1.255839
 C    -3.118076    -2.849134    -1.976396
 H    -3.079348    -3.783593    -1.400263
 H    -3.811617    -2.970860    -2.818655
 H    -2.124973    -2.607325    -2.354856
   92
TS_4a(dme)-5(dme), -1759.546753 a.u.
 B     0.067443     1.249091    -0.311750
 C     1.233300     0.542601    -0.952280
 C     2.206663    -0.254475    -1.003177
 C    -1.451074     0.845301    -0.757302
 C     0.363938     2.832361     0.005677
 C     3.383708    -0.939616    -1.421238
 C    -2.571771     1.282088     0.023347
 C    -3.889732     1.068742    -0.403061
 H    -4.704230     1.453784     0.210351
 C    -4.195146     0.407737    -1.594800
 C    -3.117837    -0.063776    -2.344270
 H    -3.316465    -0.586274    -3.279073
 C    -1.780481     0.142975    -1.965174
 C    -2.395692     2.014509     1.335401
 H    -1.937503     2.997279     1.192762
 H    -1.735462     1.466936     2.016273
 H    -3.360121     2.156345     1.836301
 C    -0.735699    -0.363988    -2.942643
 H    -1.220898    -0.808179    -3.818911
 H    -0.070876    -1.113809    -2.504159
 H    -0.085524     0.445157    -3.287401
 C    -5.621282     0.253749    -2.071941
 H    -5.741352    -0.629475    -2.709814
 H    -5.938620     1.123226    -2.663539
 H    -6.322537     0.166250    -1.233517
 C     0.255284     3.727295    -1.101182
 C     0.469157     5.102050    -0.949561
 H     0.369459     5.747691    -1.821529
 C     0.813743     5.668301     0.278269
 C     0.731844     3.416533     1.245606
 C    -0.064525     3.245972    -2.502237
 H    -1.038775     2.749514    -2.562082
 H     0.684602     2.526436    -2.852711
 H    -0.074418     4.085180    -3.206444
 C     0.940245     4.800753     1.359439
 H     1.211929     5.207837     2.332754
 C     1.064480     7.152207     0.417793
 H     1.044117     7.464178     1.467898
 H     0.313821     7.741411    -0.123058
 H     2.045703     7.435054     0.011979
 C     0.941720     2.609927     2.506741
 H     1.874722     2.041742     2.468953
 H     0.151095     1.872737     2.661214
 H     0.970917     3.265634     3.385109
 C     3.348914    -1.936015    -2.424361
 H     2.405631    -2.158036    -2.915782
 C     4.507271    -2.614294    -2.793808
 H     4.458011    -3.371883    -3.572619
 C     5.729863    -2.319972    -2.182413
 H     6.632552    -2.847315    -2.478465
 C     5.778688    -1.336884    -1.188951
 H     6.724084    -1.097598    -0.708017
 C     4.625694    -0.657951    -0.804103
 H     4.663124     0.099811    -0.027784
 B     1.044884    -0.230725     0.562334
 C     1.663450    -1.247410     2.583725
 C     0.966644    -2.322304     1.663295
 C     3.005983    -1.693927     3.172615
 H     3.727587    -1.928944     2.387090
 H     2.887530    -2.571524     3.819967
 H     3.422122    -0.881748     3.777966
 C     0.747207    -0.766384     3.723538
 H     1.211476     0.093712     4.213873
 H     0.587806    -1.546432     4.476875
 H    -0.227895    -0.446268     3.342305
 C     1.966571    -3.203681     0.903128
 H     1.433658    -3.779336     0.137960
 H     2.456188    -3.912267     1.580296
 H     2.737167    -2.614439     0.406161
 C    -0.044688    -3.219424     2.378023
 H    -0.861693    -2.648643     2.823269
 H     0.447694    -3.796539     3.169315
 H    -0.477249    -3.935533     1.669181
 O     0.264781    -1.474571     0.708252
 O     1.906013    -0.154022     1.694544
Li    -1.537126    -1.424076     0.163061
 O    -2.165494    -3.106263    -0.818151
 C    -3.200326    -3.784793    -0.116073
 H    -3.851564    -4.325796    -0.818306
 H    -2.759875    -4.510924     0.583039
 C    -4.009219    -2.747238     0.636953
 H    -4.731855    -3.255150     1.291712
 H    -4.553358    -2.091480    -0.055367
 O    -3.097534    -1.970496     1.412998
 C    -3.744816    -1.166231     2.399521
 H    -4.273902    -1.805085     3.119198
 H    -2.964298    -0.604585     2.913867
 H    -4.448131    -0.467338     1.933979
 C    -1.350129    -3.976792    -1.598836
 H    -0.877535    -4.740878    -0.967025
 H    -1.949812    -4.467956    -2.376503
 H    -0.581156    -3.360933    -2.064740
   92
TS_5(dme)-5b(dme), -1759.604352 a.u.
 B     1.556470     0.138552    -0.214151
 C     0.174077     0.290266    -0.563594
 C    -1.140285     0.528509    -0.765217
 C     2.656587     1.223576    -0.691693
 C     1.937509    -1.097444     0.765002
 C    -1.830438     0.064810    -2.027087
 C     3.921555     0.844962    -1.226952
 C     4.864915     1.805816    -1.603504
 C     4.622411     3.176617    -1.478942
 C     3.387977     3.556125    -0.958411
 C     2.414896     2.621127    -0.575168
 C     4.307152    -0.601948    -1.449799
 C     1.116459     3.186716    -0.039313
 C     5.651579     4.196449    -1.905413
 C     2.175222    -0.814220     2.142274
 C     2.463061    -1.841133     3.044219
 C     2.521739    -3.184466     2.647757
 C     2.008285    -2.454456     0.366485
 C     2.094258     0.604093     2.662996
 C     2.284965    -3.465931     1.306017
 C     2.861132    -4.275303     3.639674
 C     1.868793    -2.897373    -1.081045
 C    -1.095805    -0.115001    -3.217405
 C    -1.712998    -0.537442    -4.395322
 C    -3.086319    -0.799681    -4.418827
 C    -3.832774    -0.629889    -3.248444
 C    -3.214548    -0.200178    -2.072583
 B    -1.939850     1.388919     0.265101
 O    -1.531785     1.606573     1.570070
 O    -3.128558     2.037099    -0.009512
 C    -3.412039     2.954943     1.078554
 C    -2.576742     2.336185     2.267749
 C    -1.916075     3.354546     3.198038
 C    -3.363339     1.310016     3.094896
 C    -2.911295     4.336170     0.632586
 C    -4.924850     2.996347     1.294973
Li    -0.817061    -1.724747    -0.695073
 H     5.819938     1.472428    -2.004701
 H     3.166850     4.616695    -0.842085
 H     4.245749    -1.194004    -0.532199
 H     3.653997    -1.082316    -2.188523
 H     5.333245    -0.675106    -1.828673
 H     1.245379     4.238655     0.243293
 H     0.322004     3.145517    -0.796076
 H     0.747207     2.632363     0.825800
 H     5.384405     5.203141    -1.554185
 H     6.649300     3.953605    -1.507544
 H     5.745529     4.241425    -3.003300
 H     2.643700    -1.588236     4.089045
 H     2.757794     1.273483     2.106871
 H     1.078023     1.005353     2.552630
 H     2.368202     0.650632     3.722826
 H     2.344478    -4.501016     0.962585
 H     2.298734    -4.161595     4.574950
 H     2.643311    -5.268821     3.232301
 H     3.926578    -4.255877     3.905683
 H     1.167049    -3.731295    -1.183997
 H     1.534742    -2.077441    -1.723653
 H     2.833576    -3.242436    -1.475122
 H    -0.033150     0.111485    -3.201547
 H    -1.123366    -0.641174    -5.303574
 H    -3.570319    -1.115254    -5.339162
 H    -4.903671    -0.820721    -3.254260
 H    -3.813904    -0.040467    -1.180149
 H    -1.246417     4.023156     2.653340
 H    -2.670437     3.958781     3.715588
 H    -1.325290     2.829639     3.954420
 H    -2.677564     0.804436     3.780851
 H    -4.150768     1.786774     3.688320
 H    -3.823686     0.550715     2.454349
 H    -3.404166     4.602790    -0.307575
 H    -3.140405     5.109145     1.374120
 H    -1.831569     4.330693     0.455932
 H    -5.336147     2.000675     1.478182
 H    -5.182410     3.642126     2.142485
 H    -5.410234     3.401956     0.401290
 O    -1.652393    -2.421450     0.969513
 C    -1.755153    -3.839046     0.906609
 H    -0.775422    -4.290707     1.117757
 H    -2.480509    -4.207726     1.646909
 C    -2.227477    -4.188821    -0.491048
 H    -3.259698    -3.848055    -0.653302
 H    -2.188936    -5.277887    -0.637699
 O    -1.356608    -3.535952    -1.413497
 C    -1.606386    -3.884845    -2.775819
 H    -2.635465    -3.630076    -3.059366
 H    -0.915304    -3.304252    -3.384604
 H    -1.432038    -4.957903    -2.929171
 C    -1.276438    -1.933192     2.266271
 H    -2.059269    -2.184748     2.994423
 H    -0.318616    -2.364305     2.574855
 H    -1.182229    -0.851636     2.176430
   92
5b(dme), -1759.60569669 a.u.
 Li    1.485748   -1.760089    0.387236  
 B     0.687982    0.888425    0.051721  
 C    -0.090730   -0.320132   -0.141351  
 C    -1.173401   -1.099657   -0.338625  
 C     1.779702    1.370504   -1.034610  
 C     0.413968    1.743632    1.391047  
 C    -1.109547   -2.591647   -0.192860  
 C     3.064951    1.839542   -0.637779  
 C     4.011516    2.235332   -1.592280  
 C     3.746160    2.199550   -2.962177  
 C     2.488732    1.740030   -3.357655  
 C     1.515128    1.333689   -2.434065  
 C     3.487484    1.921413    0.816430  
 C     0.188541    0.865808   -2.994753  
 C     4.765122    2.671971   -3.973637  
 C    -0.081238    3.068733    1.237593  
 C    -0.367131    3.857075    2.357186  
 C    -0.192191    3.388345    3.662246  
 C     0.563634    1.265426    2.713260  
 C    -0.345441    3.656931   -0.133761  
 C     0.272528    2.082761    3.814472  
 C    -0.513611    4.258425    4.855814  
 C     1.033324   -0.145032    3.001501  
 C    -0.158306   -3.339062   -0.914209  
 C    -0.065585   -4.729514   -0.783742  
 C    -0.931594   -5.410648    0.070768  
 C    -1.898673   -4.688242    0.780429  
 C    -1.991281   -3.303359    0.646043  
 B    -2.542511   -0.437160   -0.665768  
 O    -2.702905    0.886422   -1.028113  
 O    -3.755873   -1.100235   -0.593245  
 C    -4.780167   -0.221490   -1.127184  
 C    -4.117448    1.199603   -0.962108  
 C    -4.445452    2.203758   -2.066320  
 C    -4.367808    1.830460    0.415698  
 C    -4.991952   -0.627770   -2.593071  
 C    -6.068686   -0.437715   -0.333878  
 H     4.985751    2.584943   -1.251974  
 H     2.249518    1.704461   -4.420009  
 H     2.914509    2.672469    1.368697  
 H     3.340161    0.970147    1.340028  
 H     4.549368    2.181558    0.894154  
 H     0.108882    1.122173   -4.057629  
 H     0.070409   -0.221153   -2.905073  
 H    -0.661301    1.302260   -2.464640  
 H     4.650285    3.743691   -4.187413  
 H     5.789521    2.524742   -3.612390  
 H     4.662187    2.141555   -4.927315  
 H    -0.741568    4.868832    2.203141  
 H     0.573138    3.763155   -0.721272  
 H    -1.021728    3.013849   -0.708608  
 H    -0.806517    4.647833   -0.049594  
 H     0.411898    1.684916    4.819313  
 H    -0.013386    5.233112    4.792222  
 H    -1.591052    4.458203    4.932602  
 H    -0.200184    3.783428    5.791935  
 H     1.195531   -0.293965    4.075899  
 H     0.296189   -0.886125    2.670723  
 H     1.981022   -0.372859    2.492982  
 H     0.477810   -2.820491   -1.631520  
 H     0.668572   -5.279236   -1.368898  
 H    -0.870795   -6.491359    0.169892  
 H    -2.589825   -5.211166    1.437824  
 H    -2.760693   -2.755904    1.181365  
 H    -4.142514    1.835584   -3.049330  
 H    -5.519371    2.423433   -2.089959  
 H    -3.912716    3.141702   -1.878605  
 H    -3.706154    2.693431    0.536205  
 H    -5.404452    2.167493    0.526386  
 H    -4.142106    1.124741    1.221243  
 H    -5.253364   -1.690029   -2.632439  
 H    -5.800350   -0.055288   -3.060837  
 H    -4.078699   -0.483138   -3.178811  
 H    -5.911975   -0.294431    0.737809  
 H    -6.854520    0.250377   -0.667119  
 H    -6.427408   -1.460841   -0.488544  
 O     2.060582   -3.223464    1.651254  
 C     3.481836   -3.237642    1.740382  
 H     3.825005   -2.426589    2.399531  
 H     3.831575   -4.195122    2.151736  
 C     4.019264   -3.061008    0.332187  
 H     3.807708   -3.954222   -0.274057  
 H     5.107479   -2.906627    0.362462  
 O     3.371656   -1.929343   -0.237633  
 C     3.856781   -1.591376   -1.542647  
 H     3.718108   -2.436512   -2.230810  
 H     3.286094   -0.726993   -1.879194  
 H     4.921034   -1.331451   -1.491673  
 C     1.395983   -3.668214    2.834437  
 H     1.685987   -4.701712    3.063128  
 H     1.637595   -3.020355    3.686477  
 H     0.326606   -3.628491    2.625690  
  106
TS_5b(dme)-6(2b)(dme), -2067.970626 a.u.
 H     0.920917     0.002149    -0.061306
Li     2.693287     2.041209    -0.157174
 B    -1.075627    -1.331654    -0.076646
 C    -0.650576     0.039624     0.284988
 C    -1.037347     1.272504     0.695681
 C    -0.647092    -2.526546     0.911778
 C    -1.811667    -1.620529    -1.471990
 C    -0.065618     2.379921     0.969856
 C     0.129804    -3.611963     0.421638
 C     0.531818    -4.643732     1.277816
 C     0.191497    -4.658699     2.631882
 C    -0.567259    -3.592629     3.114972
 C    -0.975349    -2.534152     2.292381
 C     0.569707    -3.699068    -1.027440
 C    -1.773535    -1.421640     2.939990
 C     0.649109    -5.775320     3.542237
 C    -3.020844    -2.371469    -1.466442
 C    -3.727742    -2.591459    -2.655093
 C    -3.286985    -2.101491    -3.886169
 C    -1.377009    -1.110829    -2.721937
 C    -3.608840    -2.940036    -0.189852
 C    -2.102950    -1.364017    -3.892525
 C    -4.074891    -2.340713    -5.153588
 C    -0.116048    -0.282801    -2.850230
 C     1.070382     2.150085     1.778569
 C     1.961223     3.180841     2.102595
 C     1.737426     4.482079     1.635411
 C     0.612158     4.731239     0.845510
 C    -0.272679     3.700638     0.520493
 B    -2.557384     1.567049     0.848456
 O    -3.542845     0.598537     0.857678
 O    -3.098028     2.841167     0.942220
 C    -4.514802     2.708376     1.229427
 C    -4.824165     1.258180     0.697183
 C    -5.876173     0.484825     1.491286
 C    -5.159242     1.217432    -0.801173
 C    -4.672942     2.844575     2.750975
 C    -5.263286     3.837478     0.522275
 H     1.125174    -5.462255     0.871629
 H    -0.854353    -3.580615     4.166007
 H    -0.280149    -3.802736    -1.709877
 H     1.121512    -2.804048    -1.336296
 H     1.230506    -4.560190    -1.177604
 H    -2.154944    -1.739378     3.917519
 H    -1.153465    -0.530387     3.100602
 H    -2.618018    -1.098175     2.327383
 H    -0.011509    -5.880905     4.410132
 H     0.673663    -6.737592     3.017531
 H     1.662743    -5.593297     3.926574
 H    -4.649197    -3.171542    -2.615160
 H    -2.960127    -3.698070     0.260170
 H    -3.755462    -2.157170     0.561833
 H    -4.582162    -3.403748    -0.387449
 H    -1.729304    -0.971403    -4.837846
 H    -4.482361    -3.358170    -5.189016
 H    -4.927367    -1.651837    -5.236373
 H    -3.453273    -2.196283    -6.044328
 H     0.089636    -0.048676    -3.901903
 H    -0.206152     0.661482    -2.301696
 H     0.762084    -0.793550    -2.441613
 H     1.222284     1.153598     2.182585
 H     2.807045     2.972703     2.755370
 H     2.412140     5.289870     1.907699
 H     0.415174     5.738900     0.486621
 H    -1.157992     3.920205    -0.066724
 H    -5.585574     0.365049     2.537650
 H    -6.846777     0.993547     1.453263
 H    -6.000853    -0.513598     1.059908
 H    -5.127017     0.179237    -1.144343
 H    -6.156005     1.624231    -1.005698
 H    -4.425476     1.781284    -1.385832
 H    -4.240035     3.798664     3.068539
 H    -5.725431     2.825392     3.054138
 H    -4.144620     2.042677     3.276098
 H    -5.054823     3.850047    -0.550093
 H    -6.345707     3.739655     0.666143
 H    -4.953323     4.801948     0.938721
 C     3.238349    -0.613052    -0.212356
 C     2.165699    -0.005293    -0.245032
 C     4.502332    -1.278847    -0.174446
 C     5.074415    -1.661986     1.057730
 C     5.208362    -1.561973    -1.362513
 C     6.314314    -2.296059     1.095964
 H     4.525389    -1.469056     1.974800
 C     6.447938    -2.195488    -1.315584
 H     4.766743    -1.284409    -2.314975
 C     7.007106    -2.562819    -0.088247
 H     6.738207    -2.590422     2.052537
 H     6.977893    -2.409161    -2.240211
 H     7.972573    -3.060361    -0.055491
 O     2.600390     3.292059    -1.705439
 C     3.914951     3.568237    -2.176688
 H     4.262030     2.746952    -2.820729
 H     3.925777     4.501090    -2.758892
 C     4.814156     3.708291    -0.963198
 H     4.541964     4.597494    -0.375985
 H     5.860864     3.803577    -1.285463
 O     4.642824     2.533742    -0.174780
 C     5.556133     2.427267     0.914718
 H     5.409184     3.245610     1.632726
 H     5.363112     1.466949     1.394591
 H     6.590267     2.445451     0.547621
 C     1.624423     3.209111    -2.746248
 H     1.571258     4.161146    -3.290250
 H     1.865465     2.396654    -3.442872
 H     0.668770     3.008278    -2.262955
  106
6(2b)(dme), -2068.011069 a.u.
 H     0.777717    -0.107416    -0.471939
Li     3.368431    -2.162982     0.172649
 B    -1.030632     1.123023    -0.127851
 C    -0.312980    -0.240725    -0.429793
 C    -0.773892    -1.500405    -0.663278
 C    -0.740658     2.279119    -1.181435
 C    -1.801684     1.394635     1.223874
 C     0.189705    -2.584058    -1.026898
 C    -0.067227     3.456503    -0.754228
 C     0.240649     4.461124    -1.678421
 C    -0.109440     4.363550    -3.026553
 C    -0.774205     3.208091    -3.440560
 C    -1.072649     2.165539    -2.556198
 C     0.360072     3.674805     0.685116
 C    -1.770512     0.945796    -3.125657
 C     0.246341     5.456910    -4.006898
 C    -3.000323     2.165056     1.242579
 C    -3.667513     2.399385     2.448392
 C    -3.182383     1.924045     3.670764
 C    -1.314254     0.902050     2.464859
 C    -3.617757     2.743132    -0.016062
 C    -1.998770     1.187038     3.653448
 C    -3.924793     2.190614     4.959052
 C    -0.041119     0.085127     2.585560
 C     1.325301    -2.302217    -1.815810
 C     2.224417    -3.307275    -2.181014
 C     2.014340    -4.627991    -1.769002
 C     0.898333    -4.923855    -0.984418
 C    -0.002025    -3.919874    -0.622736
 B    -2.302953    -1.811135    -0.596799
 O    -3.278410    -0.837794    -0.635533
 O    -2.841360    -3.077216    -0.506850
 C    -4.279167    -2.971320    -0.702320
 C    -4.554947    -1.468063    -0.318629
 C    -5.650870    -0.782605    -1.132423
 C    -4.800392    -1.259986     1.181594
 C    -4.545187    -3.286448    -2.181176
 C    -4.964918    -4.007788     0.186145
 H     0.768771     5.346572    -1.329508
 H    -1.065481     3.109408    -4.485343
 H    -0.500012     3.824683     1.346932
 H     0.931958     2.828013     1.078091
 H     1.005183     4.555052     0.761663
 H    -2.192659     1.170991    -4.111392
 H    -1.071594     0.109598    -3.252127
 H    -2.579291     0.583982    -2.485122
 H    -0.453092     5.484530    -4.849831
 H     0.240647     6.442681    -3.528388
 H     1.251577     5.306414    -4.424228
 H    -4.586807     2.983141     2.435150
 H    -3.008707     3.551102    -0.433397
 H    -3.726760     1.987656    -0.800020
 H    -4.611837     3.150612     0.199245
 H    -1.591655     0.819781     4.594054
 H    -4.281354     3.226106     5.009885
 H    -4.807114     1.542884     5.052819
 H    -3.289776     2.007919     5.832219
 H     0.272043     0.024996     3.633913
 H    -0.193588    -0.937950     2.223233
 H     0.799938     0.492900     2.015278
 H     1.489248    -1.289417    -2.168877
 H     3.070615    -3.058838    -2.817574
 H     2.699299    -5.415850    -2.073090
 H     0.718793    -5.945279    -0.657459
 H    -0.874452    -4.174021    -0.032362
 H    -5.426118    -0.787584    -2.201559
 H    -6.616594    -1.277368    -0.976777
 H    -5.750705     0.259085    -0.811976
 H    -4.781559    -0.190208     1.405837
 H    -5.772014    -1.664428     1.485456
 H    -4.021039    -1.738162     1.783185
 H    -4.133584    -4.273779    -2.412708
 H    -5.616978    -3.298141    -2.406232
 H    -4.060076    -2.556944    -2.837240
 H    -4.675240    -3.897128     1.233459
 H    -6.055368    -3.923088     0.114706
 H    -4.682518    -5.014529    -0.139173
 C     3.642548     1.021899     0.436676
 C     3.376637    -0.184643     0.346000
 C     3.977386     2.407865     0.534608
 C     3.883063     3.263128    -0.585680
 C     4.419447     2.968410     1.753729
 C     4.216515     4.612463    -0.488204
 H     3.537145     2.850695    -1.528610
 C     4.750219     4.318500     1.845909
 H     4.497736     2.323772     2.624596
 C     4.651747     5.150118     0.726647
 H     4.135406     5.249047    -1.366432
 H     5.087724     4.724919     2.796791
 H     4.911609     6.203099     0.800095
 O     3.169011    -3.520375     1.650463
 C     4.467511    -4.021149     1.949917
 H     5.036072    -3.267968     2.515065
 H     4.396655    -4.938117     2.553767
 C     5.159669    -4.317095     0.632717
 H     4.649642    -5.130678     0.095791
 H     6.201010    -4.616819     0.821880
 O     5.115289    -3.121374    -0.134543
 C     5.882786    -3.156653    -1.330459
 H     5.526537    -3.945795    -2.007561
 H     5.766180    -2.180499    -1.804072
 H     6.943371    -3.327623    -1.102205
 C     2.422764    -3.155610     2.811607
 H     2.270983    -4.031610     3.456789
 H     2.936923    -2.364633     3.371904
 H     1.458883    -2.785043     2.462351
  106
TS_5(dme)-6(2c)(dme), -2067.982399 a.u.
 H     0.415298    -0.335272    -0.199687
Li     1.721656     0.587050     1.345614
 B    -1.891109    -0.334116    -0.098677
 C    -0.810724     0.635931    -0.403720
 C    -0.384447     1.879802    -0.716677
 C    -1.999256    -0.772469     1.451694
 C    -2.763369    -1.057057    -1.231597
 C    -1.324938     3.034068    -0.918178
 C    -1.691561    -2.105341     1.834735
 C    -1.712624    -2.480072     3.185818
 C    -2.058406    -1.582245     4.199583
 C    -2.374284    -0.275058     3.820859
 C    -2.347739     0.138292     2.481671
 C    -1.361782    -3.172621     0.809614
 C    -2.754232     1.562963     2.173175
 C    -2.134521    -2.022813     5.644220
 C    -4.134173    -1.372046    -0.994114
 C    -4.910296    -1.984540    -1.986157
 C    -4.390643    -2.327364    -3.233491
 C    -2.249187    -1.374652    -2.523045
 C    -4.847969    -1.046297     0.305497
 C    -3.055642    -2.005008    -3.477686
 C    -5.232303    -3.032213    -4.271381
 C    -0.830849    -1.052501    -2.947057
 C    -2.680088     2.839204    -1.243456
 C    -3.542287     3.918784    -1.422028
 C    -3.078352     5.230545    -1.282437
 C    -1.736028     5.446293    -0.969910
 C    -0.874570     4.361872    -0.796071
 B     1.128853     2.158847    -0.987254
 O     2.143699     1.909580    -0.047522
 O     1.654236     2.683385    -2.138022
 C     3.098941     2.542098    -2.113041
 C     3.407411     2.438543    -0.569472
 C     4.533443     1.477235    -0.193000
 C     3.622706     3.798529     0.105823
 C     3.429727     1.259507    -2.888903
 C     3.713505     3.753968    -2.812843
 H    -1.470545    -3.509469     3.448778
 H    -2.666021     0.442607     4.587610
 H    -2.225529    -3.392717     0.172554
 H    -0.545919    -2.867042     0.147692
 H    -1.063436    -4.104579     1.304279
 H    -2.884851     2.143332     3.094258
 H    -2.023040     2.070304     1.541230
 H    -3.707253     1.602825     1.630808
 H    -1.387972    -2.792645     5.872422
 H    -1.977505    -1.183083     6.331187
 H    -3.118121    -2.451207     5.880816
 H    -5.956306    -2.200004    -1.772555
 H    -4.481171    -1.645136     1.144939
 H    -4.729014     0.004143     0.590010
 H    -5.922053    -1.236785     0.204653
 H    -2.624948    -2.243329    -4.449133
 H    -5.124267    -4.123735    -4.201911
 H    -6.296920    -2.804450    -4.147017
 H    -4.940872    -2.744436    -5.288030
 H    -0.612933    -1.505543    -3.920839
 H    -0.676090     0.027956    -3.039965
 H    -0.086781    -1.417174    -2.234108
 H    -3.047231     1.825106    -1.367815
 H    -4.582547     3.735630    -1.680979
 H    -3.752712     6.071222    -1.423700
 H    -1.355585     6.459743    -0.863440
 H     0.172096     4.554566    -0.566890
 H     4.320417     0.459564    -0.526181
 H     5.482206     1.802525    -0.634904
 H     4.662647     1.462037     0.895552
 H     3.639659     3.663153     1.192419
 H     4.574643     4.246639    -0.197104
 H     2.818010     4.498835    -0.137867
 H     3.006819     1.340470    -3.894854
 H     4.511624     1.112716    -2.981440
 H     2.991190     0.379308    -2.408733
 H     3.378093     4.693767    -2.368204
 H     4.808340     3.716601    -2.773004
 H     3.412752     3.754457    -3.865060
 C     2.117224    -2.012968    -0.522173
 C     1.484147    -1.050060    -0.084100
 C     2.867137    -3.144724    -0.966322
 C     2.563562    -4.437613    -0.488200
 C     3.928975    -3.000231    -1.884101
 C     3.300163    -5.541070    -0.911376
 H     1.740301    -4.559901     0.209131
 C     4.661674    -4.108431    -2.301814
 H     4.164926    -2.011516    -2.266355
 C     4.352339    -5.382387    -1.817560
 H     3.050177    -6.529905    -0.535761
 H     5.475273    -3.978890    -3.010878
 H     4.924346    -6.245498    -2.147049
 O     2.712160    -0.336893     2.911420
 C     1.726231    -0.329792     3.948263
 H     0.876995    -0.966629     3.663792
 H     2.156618    -0.709824     4.886111
 C     1.282635     1.106110     4.136874
 H     2.105014     1.715050     4.542768
 H     0.433034     1.144010     4.832527
 O     0.901907     1.607250     2.861467
 C     0.489377     2.970540     2.888013
 H     1.313447     3.616956     3.222356
 H     0.195033     3.235433     1.873206
 H    -0.368421     3.097288     3.559565
 C     3.339214    -1.611775     2.757859
 H     3.871785    -1.880734     3.680160
 H     2.601089    -2.382944     2.511703
 H     4.047664    -1.522792     1.934285
  106
6(2c)(dme), -2068.017979 a.u.
 H     0.296232    -0.101416    -0.068802
Li     2.233929    -1.445393     0.584439
 B    -1.520160     1.051116     0.320994
 C    -0.052270     0.928458    -0.235900
 C     0.864373     1.770823    -0.786176
 C    -1.557268     1.041051     1.916006
 C    -2.815874     0.970099    -0.568346
 C     0.556732     3.186867    -1.154952
 C    -1.949848    -0.150665     2.580128
 C    -1.943429    -0.200619     3.980073
 C    -1.578573     0.898355     4.762399
 C    -1.185923     2.064256     4.099421
 C    -1.153468     2.146239     2.702289
 C    -2.365638    -1.389835     1.812760
 C    -0.679399     3.438970     2.072978
 C    -1.642949     0.840071     6.271543
 C    -4.045434     1.574902    -0.158335
 C    -5.176988     1.496019    -0.975797
 C    -5.174023     0.805871    -2.188611
 C    -2.812910     0.275941    -1.820827
 C    -4.213748     2.345415     1.137613
 C    -3.981038     0.200896    -2.585786
 C    -6.423133     0.693320    -3.028838
 C    -1.595234    -0.428475    -2.384476
 C    -0.676536     3.554727    -1.722182
 C    -0.954971     4.884026    -2.043966
 C    -0.005344     5.880978    -1.812918
 C     1.230604     5.532044    -1.264914
 C     1.507877     4.202676    -0.948521
 B     2.280592     1.226633    -1.143954
 O     2.895094     0.102807    -0.576121
 O     3.090190     1.815159    -2.081180
 C     4.206807     0.930616    -2.355162
 C     4.296242     0.093682    -1.030020
 C     4.756363    -1.350254    -1.211606
 C     5.111996     0.777264     0.074607
 C     3.819170     0.090324    -3.580348
 C     5.436489     1.782399    -2.664864
 H    -2.248443    -1.123713     4.470820
 H    -0.897812     2.937192     4.683952
 H    -3.191728    -1.181007     1.124354
 H    -1.540790    -1.801926     1.216030
 H    -2.695596    -2.176247     2.500260
 H    -0.681025     4.255144     2.803491
 H     0.341001     3.345876     1.683344
 H    -1.299035     3.751943     1.225511
 H    -1.465897    -0.175639     6.642700
 H    -0.903214     1.504319     6.732588
 H    -2.629755     1.150781     6.641196
 H    -6.093500     1.983837    -0.649716
 H    -4.124059     1.695565     2.013051
 H    -3.471346     3.140105     1.254932
 H    -5.202742     2.814251     1.168319
 H    -3.955413    -0.347585    -3.525292
 H    -6.964440    -0.236390    -2.806614
 H    -7.111170     1.524094    -2.839529
 H    -6.186995     0.680623    -4.098608
 H    -1.876443    -1.009905    -3.268488
 H    -0.823335     0.285869    -2.690987
 H    -1.129744    -1.121362    -1.676236
 H    -1.420583     2.791504    -1.922270
 H    -1.915956     5.137565    -2.484647
 H    -0.222249     6.915828    -2.064502
 H     1.982941     6.296176    -1.085217
 H     2.478109     3.947226    -0.531724
 H     4.068534    -1.916222    -1.844326
 H     5.752680    -1.375035    -1.668016
 H     4.823727    -1.848408    -0.239535
 H     4.949305     0.246411     1.017860
 H     6.183501     0.756864    -0.149889
 H     4.806222     1.819345     0.211187
 H     3.569946     0.765769    -4.404426
 H     4.641316    -0.557511    -3.902046
 H     2.942966    -0.533057    -3.376143
 H     5.649149     2.494136    -1.863851
 H     6.319837     1.151997    -2.818536
 H     5.262836     2.351358    -3.583586
 C    -0.038631    -3.486051    -0.558801
 C     0.754375    -2.628971    -0.141964
 C    -0.955128    -4.471115    -1.044371
 C    -1.838004    -5.141554    -0.169474
 C    -1.006386    -4.808207    -2.414893
 C    -2.729164    -6.101180    -0.644560
 H    -1.812301    -4.893603     0.887868
 C    -1.898906    -5.769166    -2.884854
 H    -0.333628    -4.301762    -3.101105
 C    -2.766004    -6.421959    -2.004307
 H    -3.399820    -6.601811     0.050153
 H    -1.918645    -6.010400    -3.945274
 H    -3.461902    -7.171017    -2.373208
 O     3.476261    -3.006896     1.573936
 C     2.684720    -3.065257     2.758800
 H     1.651474    -3.328171     2.493072
 H     3.084325    -3.822677     3.450736
 C     2.731215    -1.701706     3.418506
 H     3.753093    -1.462859     3.751668
 H     2.066731    -1.693799     4.295071
 O     2.302112    -0.740533     2.463323
 C     2.188038     0.578894     2.984339
 H     3.155436     0.925330     3.376844
 H     1.872864     1.216185     2.158342
 H     1.431034     0.618097     3.776507
 C     3.515494    -4.269029     0.900190
 H     3.937406    -5.038488     1.562236
 H     2.511886    -4.551478     0.564591
 H     4.166168    -4.145610     0.032382
  106                             
TS_5(dme)-6(2c-d1)(dme),  -2067.98239906 a.u.
 H(Iso=2)   0.415314   -0.335224   -0.199687
 Li         1.721544    0.587234    1.345655
 B         -1.891064   -0.334310   -0.098647
 C         -0.810764    0.635837   -0.403687
 C         -0.384599    1.879745   -0.716644
 C         -1.999163   -0.772793    1.451690
 C         -2.763320   -1.057226   -1.231588
 C         -1.325168    3.033961   -0.918027
 C         -1.691493   -2.105692    1.834628
 C         -1.712594   -2.480532    3.185685
 C         -2.058395   -1.582788    4.199510
 C         -2.374229   -0.275555    3.820886
 C         -2.347627    0.137903    2.481738
 C         -1.361685   -3.172892    0.809434
 C         -2.753951    1.562641    2.173339
 C         -2.134589   -2.023454    5.644112
 C         -4.134151   -1.372109   -0.994147
 C         -4.910280   -1.984577   -1.986204
 C         -4.390602   -2.327469   -3.233507
 C         -2.249106   -1.374892   -2.523003
 C         -4.847965   -1.046265    0.305431
 C         -3.055567   -2.005215   -3.477660
 C         -5.232261   -3.032312   -4.271403
 C         -0.830722   -1.052856   -2.946949
 C         -2.680361    2.839036   -1.243086
 C         -3.542630    3.918578   -1.421550
 C         -3.078725    5.230361   -1.282063
 C         -1.736360    5.446170   -0.969755
 C         -0.874832    4.361786   -0.796027
 B          1.128673    2.158858   -0.987322
 O          2.143567    1.909711   -0.047616
 O          1.653976    2.683291   -2.138171
 C          3.098687    2.542049   -2.113263
 C          3.407260    2.438584   -0.569701
 C          4.533271    1.477243   -0.193244
 C          3.622670    3.798605    0.105487
 C          3.429466    1.259433   -2.889085
 C          3.713168    3.753902   -2.813169
 H         -1.470527   -3.509950    3.448571
 H         -2.665959    0.442058    4.587689
 H         -2.225434   -3.392986    0.172375
 H         -0.545849   -2.867229    0.147517
 H         -1.063285   -4.104868    1.304035
 H         -2.884821    2.142875    3.094472
 H         -2.022474    2.069977    1.541725
 H         -3.706773    1.602684    1.630643
 H         -1.388830   -2.794141    5.871993
 H         -1.976449   -1.183990    6.331152
 H         -3.118604   -2.450771    5.880935
 H         -5.956313   -2.199959   -1.772637
 H         -4.481187   -1.645054    1.144917
 H         -4.729002    0.004193    0.589877
 H         -5.922051   -1.236743    0.204584
 H         -2.624850   -2.243594   -4.449083
 H         -5.124113   -4.123832   -4.202057
 H         -6.296891   -2.804665   -4.146947
 H         -4.940920   -2.744400   -5.288039
 H         -0.612783   -1.505943   -3.920705
 H         -0.675881    0.027588   -3.039881
 H         -0.086715   -1.417558   -2.233950
 H         -3.047478    1.824921   -1.367372
 H         -4.582924    3.735378   -1.680335
 H         -3.753140    6.071008   -1.423240
 H         -1.355939    6.459637   -0.863374
 H          0.171865    4.554529   -0.567025
 H          4.320141    0.459551   -0.526299
 H          5.482015    1.802430   -0.635266
 H          4.662574    1.462142    0.895297
 H          3.639723    3.663297    1.192090
 H          4.574596    4.246658   -0.197559
 H          2.817979    4.498927   -0.138169
 H          3.006503    1.340338   -3.895017
 H          4.511364    1.112673   -2.981675
 H          2.990982    0.379242   -2.408854
 H          3.377759    4.693715   -2.368557
 H          4.808007    3.716570   -2.773405
 H          3.412342    3.754326   -3.865365
 C          2.117499   -2.012722   -0.522119
 C          1.484254   -1.049924   -0.084051
 C          2.867639   -3.144330   -0.966269
 C          2.563881   -4.437370   -0.488677
 C          3.929892   -2.999530   -1.883521
 C          3.300697   -5.540682   -0.911858
 H          1.740316   -4.559888    0.208256
 C          4.662809   -4.107586   -2.301238
 H          4.166000   -2.010694   -2.265368
 C          4.353280   -5.381698   -1.817517
 H          3.050565   -6.529637   -0.536657
 H          5.476729   -3.977810   -3.009890
 H          4.925456   -6.244694   -2.147012
 O          2.711781   -0.336696    2.911622
 C          1.725793   -0.329336    3.948408
 H          0.876479   -0.966078    3.663959
 H          2.156070   -0.709331    4.886322
 C          1.282412    1.106654    4.136844
 H          2.104885    1.715514    4.542667
 H          0.432821    1.144773    4.832497
 O          0.901760    1.607707    2.861377
 C          0.489485    2.971078    2.887784
 H          1.313675    3.617404    3.222008
 H          0.195112    3.235894    1.872968
 H         -0.368245    3.098056    3.559380
 C          3.338656   -1.611689    2.758243
 H          3.871130   -1.880618    3.680609
 H          2.600432   -2.382778    2.512133
 H          4.047168   -1.522906    1.934701
  106                    
6(2c-d1)(dme),  -2068.01797855 a.u.
 H(Iso=2)  -0.296240    0.101862   -0.069000
 Li        -2.232346    1.448252    0.583903
 B          1.518820   -1.052700    0.321142
 C          0.051037   -0.928489   -0.235704
 C         -0.866638   -1.770002   -0.785571
 C          1.556129   -1.041983    1.916146
 C          2.814567   -0.973584   -0.568336
 C         -0.560720   -3.186578   -1.153753
 C          1.950327    0.149489    2.579695
 C          1.944152    0.200056    3.979644
 C          1.577994   -0.898082    4.762484
 C          1.183750   -2.063789    4.100053
 C          1.150997   -2.146331    2.702986
 C          2.367571    1.387819    1.811763
 C          0.675187   -3.438708    2.074267
 C          1.642589   -0.839312    6.271600
 C          4.043462   -1.579698   -0.158190
 C          5.175017   -1.502504   -0.975770
 C          5.172769   -0.812823   -2.188878
 C          2.812319   -0.279934   -1.821073
 C          4.210949   -2.349884    1.138059
 C          3.980489   -0.206595   -2.586178
 C          6.422011   -0.702140   -3.029157
 C          1.595451    0.425696   -2.384950
 C          0.672065   -3.556183   -1.720894
 C          0.948868   -4.885956   -2.042125
 C         -0.001952   -5.881658   -1.810600
 C         -1.237445   -5.530985   -1.262679
 C         -1.513087   -4.201146   -0.946845
 B         -2.282244   -1.224310   -1.143523
 O         -2.895444   -0.099554   -0.576133
 O         -3.092533   -1.812283   -2.080491
 C         -4.208180   -0.926609   -2.354789
 C         -4.296583   -0.088979   -1.030013
 C         -4.754993    1.355422   -1.212253
 C         -5.113142   -0.771073    0.074941
 C         -3.819700   -0.087329   -3.580400
 C         -5.438826   -1.777178   -2.664016
 H          2.250422    1.122964    4.469951
 H          0.894559   -2.936092    4.685000
 H          3.193044    1.177588    1.123047
 H          1.543044    1.800889    1.215266
 H          2.698967    2.173975    2.498863
 H          0.674617   -4.254286    2.805443
 H         -0.344634   -3.344051    1.683530
 H          1.295101   -3.753503    1.227667
 H          1.471823    0.177699    6.642090
 H          0.898688   -1.498667    6.733001
 H          2.627376   -1.156029    6.641537
 H          6.090964   -1.991320   -0.649584
 H          4.122495   -1.699476    2.013215
 H          3.467377   -3.143380    1.255965
 H          5.199243   -2.820200    1.168719
 H          3.955435    0.341522   -3.525908
 H          6.966990    0.224687   -2.803862
 H          7.106943   -1.536178   -2.842905
 H          6.185584   -0.684879   -4.098782
 H          1.877301    1.006383   -3.269245
 H          0.822663   -0.287846   -2.691089
 H          1.130836    1.119465   -1.676996
 H          1.417026   -2.793956   -1.921373
 H          1.909521   -5.140845   -2.482754
 H          0.213680   -6.916877   -2.061756
 H         -1.990704   -6.294123   -1.082616
 H         -2.482987   -3.944344   -0.530109
 H         -4.066498    1.920282   -1.845236
 H         -5.751283    1.381179   -1.668667
 H         -4.821747    1.854101   -0.240410
 H         -4.949832   -0.239950    1.017932
 H         -6.184623   -0.749527   -0.149566
 H         -4.808596   -1.813448    0.212038
 H         -3.571325   -0.763452   -4.404178
 H         -4.641133    0.561289   -3.902339
 H         -2.942761    0.535144   -3.376585
 H         -5.652291   -2.488232   -1.862612
 H         -6.321467   -1.145872   -2.818041
 H         -5.265795   -2.346836   -3.582420
 C          0.042836    3.485723   -0.559804
 C         -0.751417    2.629790   -0.142991
 C          0.960836    4.469406   -1.045349
 C          1.843807    5.139413   -0.170220
 C          1.013564    4.805492   -2.416062
 C          2.736471    6.097664   -0.645265
 H          1.816988    4.892223    0.887272
 C          1.907581    5.765079   -2.885982
 H          0.340755    4.299366   -3.102457
 C          2.774757    6.417458   -2.005202
 H          3.407170    6.597984    0.049629
 H          1.928436    6.005560   -3.946550
 H          3.471825    7.165444   -2.374070
 O         -3.472797    3.011537    1.572863
 C         -2.681126    3.069410    2.757663
 H         -1.647591    3.331031    2.491779
 H         -3.079811    3.827540    3.449352
 C         -2.729169    1.706147    3.417846
 H         -3.751315    1.468591    3.751109
 H         -2.064670    1.697766    4.294395
 O         -2.301208    0.744161    2.462964
 C         -2.188984   -0.575289    2.984337
 H         -3.156810   -0.920155    3.377168
 H         -1.874976   -1.213287    2.158441
 H         -1.431849   -0.615391    3.776333
 C         -3.510616    4.273469    0.898669
 H         -3.931708    5.043628    1.560425
 H         -2.506686    4.554698    0.563012
 H         -4.161376    4.150461    0.030869 
    106                    
TS_5b(dme)-6(2b-d1)(dme),   -2067.97062492 a.u.
 H(Iso=2)  0.921708   -0.003854    0.060412
 Li        2.691248   -2.043757    0.156917
 B        -1.073355    1.331772    0.076447
 C        -0.650406   -0.040011   -0.285552
 C        -1.038763   -1.272418   -0.696118
 C        -0.643272    2.526430   -0.911559
 C        -1.808945    1.621081    1.471948
 C        -0.068633   -2.381273   -0.970096
 C         0.134507    3.611007   -0.420942
 C         0.537906    4.642493   -1.276814
 C         0.198124    4.658016   -2.631009
 C        -0.561536    3.592799   -3.114556
 C        -0.971017    2.534611   -2.292285
 C         0.573771    3.697605    1.028366
 C        -1.770152    1.423055   -2.940368
 C         0.657200    5.774324   -3.541013
 C        -3.016969    2.373832    1.466680
 C        -3.723639    2.594289    2.655410
 C        -3.283752    2.102994    3.886242
 C        -1.375111    1.110123    2.721695
 C        -3.603890    2.944147    0.190372
 C        -2.100772    1.363779    3.892329
 C        -4.071553    2.342356    5.153699
 C        -0.115333    0.280232    2.849708
 C         1.068051   -2.153216   -1.778386
 C         1.957186   -3.185482   -2.102369
 C         1.730964   -4.486420   -1.635552
 C         0.605054   -4.733785   -0.846023
 C        -0.278086   -3.701732   -0.521047
 B        -2.559290   -1.564617   -0.848675
 O        -3.543074   -0.594407   -0.858216
 O        -3.102162   -2.837836   -0.941812
 C        -4.518750   -2.702692   -1.228903
 C        -4.825497   -1.251738   -0.697207
 C        -5.876299   -0.476858   -1.491425
 C        -5.160260   -1.209812    0.801194
 C        -4.677297   -2.839254   -2.750371
 C        -5.269133   -3.830168   -0.521177
 H         1.131922    5.460363   -0.870273
 H        -0.848269    3.581256   -4.165695
 H        -0.276303    3.802840    1.710300
 H         1.123892    2.801738    1.337741
 H         1.235911    4.557660    1.178736
 H        -2.150877    1.741362   -3.917979
 H        -1.150969    0.531174   -3.100914
 H        -2.615191    1.100387   -2.328104
 H        -0.002857    5.880539   -4.409255
 H         0.682289    6.736530   -3.016211
 H         1.670890    5.591478   -3.924816
 H        -4.644182    3.175831    2.615721
 H        -2.954389    3.702213   -0.258476
 H        -3.750667    2.162224   -0.562252
 H        -4.576979    3.408360    0.387957
 H        -1.727764    0.970172    4.837494
 H        -4.483388    3.358113    5.186606
 H        -4.920928    1.649969    5.239201
 H        -3.448574    2.203068    6.044322
 H         0.090270    0.045865    3.901343
 H        -0.206974   -0.663973    2.301277
 H         0.763442    0.789658    2.440831
 H         1.221710   -1.156962   -2.182322
 H         2.803499   -2.978893   -2.755013
 H         2.404297   -5.295344   -1.907898
 H         0.406187   -5.741191   -0.487445
 H        -1.163988   -3.919899    0.065797
 H        -5.585767   -0.358132   -2.537927
 H        -6.847837   -0.983755   -1.452871
 H        -5.999008    0.522007   -1.060505
 H        -5.126200   -0.171543    1.143956
 H        -6.157683   -1.614832    1.006037
 H        -4.427370   -1.774682    1.385966
 H        -4.246033   -3.794205   -3.067584
 H        -5.729782   -2.818433   -3.053439
 H        -4.147674   -2.038475   -3.275892
 H        -5.060331   -3.842803    0.551124
 H        -6.351411   -3.730295   -0.664704
 H        -4.961171   -4.795361   -0.937431
 C         3.238740    0.611201    0.212160
 C         2.166226    0.003174    0.243961
 C         4.502544    1.277344    0.175084
 C         5.074069    1.662972   -1.056578
 C         5.208921    1.558382    1.363445
 C         6.313793    2.297432   -1.094048
 H         4.524747    1.471649   -1.973805
 C         6.448319    2.192296    1.317265
 H         4.767708    1.278894    2.315532
 C         7.006941    2.562108    0.090423
 H         6.737263    2.593726   -2.050209
 H         6.978563    2.404342    2.242100
 H         7.972270    3.059955    0.058269
 O         2.596772   -3.297111    1.702798
 C         3.910846   -3.576621    2.173436
 H         4.258963   -2.757832    2.820091
 H         3.920234   -4.511297    2.752732
 C         4.810112   -3.714153    0.959674
 H         4.536959   -4.601260    0.369754
 H         5.856644   -3.811640    1.281841
 O         4.640273   -2.536988    0.174843
 C         5.554464   -2.427350   -0.913620
 H         5.406743   -3.242320   -1.635283
 H         5.363175   -1.464710   -1.389522
 H         6.588327   -2.448657   -0.545940
 C         1.620645   -3.216137    2.743595
 H         1.566007   -4.169823    3.284545
 H         1.862629   -2.406254    3.442900
 H         0.665403   -3.012476    2.260677
  106                    
6(2b-d1)(dme),  -2068.01106911  a.u.
 H(Iso=2)  0.777188   -0.110900   -0.471579
 Li        3.360189   -2.172015    0.173293
 B        -1.027118    1.125506   -0.127456
 C        -0.313939   -0.240523   -0.429456
 C        -0.779032   -1.498675   -0.662854
 C        -0.732935    2.281000   -1.180572
 C        -1.797907    1.399242    1.224013
 C         0.181052   -2.585567   -1.026165
 C        -0.055593    3.455984   -0.752833
 C         0.255664    4.459942   -1.676559
 C        -0.094656    4.364066   -3.024793
 C        -0.763128    3.210984   -3.439316
 C        -1.065103    2.169040   -2.555374
 C         0.372376    3.672111    0.686626
 C        -1.766830    0.951812   -3.125483
 C         0.264772    5.456767   -4.004547
 C        -2.993818    2.173904    1.242450
 C        -3.660749    2.410167    2.448025
 C        -3.177902    1.932638    3.670445
 C        -1.312820    0.904463    2.465057
 C        -3.608528    2.754737   -0.016242
 C        -1.996907    1.191443    3.653416
 C        -3.919965    2.201408    4.958475
 C        -0.042608    0.083041    2.586172
 C         1.317522   -2.307622   -1.815213
 C         2.213317   -3.315710   -2.180247
 C         1.998946   -4.635627   -1.767907
 C         0.882060   -4.927646   -0.983138
 C        -0.014996   -3.920645   -0.621638
 B        -2.309119   -1.804438   -0.596840
 O        -3.281436   -0.828038   -0.636918
 O        -2.851584   -3.068738   -0.506246
 C        -4.288915   -2.958461   -0.702885
 C        -4.560253   -1.454024   -0.320667
 C        -5.653199   -0.765665   -1.136017
 C        -4.806455   -1.244007    1.179162
 C        -4.554781   -3.274028   -2.181676
 C        -4.978642   -3.991996    0.185923
 H         0.786713    5.343489   -1.327254
 H        -1.054604    3.113682   -4.484171
 H        -0.487253    3.824041    1.348557
 H         0.941805    2.823355    1.078958
 H         1.020053    4.550425    0.763739
 H        -2.189120    1.179189   -4.110662
 H        -1.070318    0.113811   -3.253443
 H        -2.576111    0.591576   -2.484715
 H        -0.430624    5.482816   -4.850844
 H         0.255802    6.443056   -3.527109
 H         1.272197    5.306909   -4.416787
 H        -4.577924    2.997239    2.434555
 H        -2.996329    3.560700   -0.432859
 H        -3.719796    2.000045   -0.800629
 H        -4.601253    3.165683    0.198729
 H        -1.591526    0.822437    4.594092
 H        -4.272945    3.238121    5.009444
 H        -4.804575    1.556721    5.051648
 H        -3.285990    2.016257    5.831881
 H         0.270276    0.022293    3.634571
 H        -0.198723   -0.939678    2.224362
 H         0.799918    0.487534    2.015744
 H         1.484694   -1.295453   -2.168602
 H         3.060309   -3.070226   -2.816895
 H         2.681286   -5.425802   -2.071873
 H         0.699220   -5.948400   -0.655915
 H        -0.888216   -4.171807   -0.031160
 H        -5.427592   -0.772359   -2.204962
 H        -6.620724   -1.257007   -0.980719
 H        -5.749748    0.276652   -0.816601
 H        -4.784904   -0.174113    1.402585
 H        -5.779461   -1.645531    1.482450
 H        -4.028966   -1.723832    1.781846
 H        -4.145975   -4.262793   -2.412043
 H        -5.626432   -3.282705   -2.407538
 H        -4.066990   -2.546559   -2.838013
 H        -4.689309   -3.881452    1.233345
 H        -6.068762   -3.903783    0.113679
 H        -4.699327   -4.999917   -0.138402
 C         3.645447    1.011792    0.436840
 C         3.374609   -0.193672    0.346438
 C         3.985755    2.396455    0.534325
 C         3.894108    3.251845   -0.586087
 C         4.430731    2.955516    1.753062
 C         4.232977    4.599865   -0.489122
 H         3.545972    2.840573   -1.528709
 C         4.766892    4.304305    1.844739
 H         4.506990    2.310766    2.624028
 C         4.671066    5.136056    0.725346
 H         4.153860    5.236566   -1.367447
 H         5.106564    4.709602    2.795329
 H         4.935124    6.188018    0.798414
 O         3.158476   -3.529668    1.650445
 C         4.456085   -4.033100    1.949324
 H         5.026199   -3.281277    2.514717
 H         4.383610   -4.950230    2.552735
 C         5.147405   -4.329716    0.631809
 H         4.636091   -5.142453    0.094822
 H         6.188365   -4.630983    0.820615
 O         5.104507   -3.133745   -0.135108
 C         5.872357   -3.169327   -1.330779
 H         5.515650   -3.957971   -2.008227
 H         5.756718   -2.192927   -1.804122
 H         6.932723   -3.341257   -1.102235
 C         2.413012   -3.164582    2.811981
 H         2.259216   -4.040987    3.456134
 H         2.928937   -2.375453    3.373270
 H         1.449984   -2.791416    2.463136
100
5''(dme), -1893.58329216 a.u. 
 Li       -0.950286    1.597408   -0.329764
 B        -1.145749   -1.073834    0.211025
 C         0.079980   -0.323960    0.189264
 C         1.298806    0.253163    0.240965
 C        -1.423844   -1.994792    1.508232
 C        -2.200965   -1.030197   -1.013300
 C         2.546071   -0.457924   -0.194469
 C        -1.591688   -3.396141    1.340159
 C        -1.822135   -4.227319    2.442373
 C        -1.890240   -3.728658    3.745406
 C        -1.714977   -2.355321    3.914740
 C        -1.477606   -1.495448    2.833603
 C        -1.516450   -4.044683   -0.027722
 C        -1.280274   -0.027107    3.147367
 C        -2.114073   -4.646255    4.925631
 C        -3.599695   -0.891562   -0.779886
 C        -4.505822   -0.833935   -1.848693
 C        -4.092684   -0.934383   -3.179676
 C        -1.788939   -1.148642   -2.371081
 C        -4.183339   -0.832584    0.619312
 C        -2.725089   -1.094079   -3.413603
 C        -5.090489   -0.923546   -4.315441
 C        -0.341433   -1.382883   -2.749179
 C         2.588933   -1.856786   -0.312445
 C         3.727512   -2.530113   -0.737037
 C         4.911818   -1.832199   -1.067967
 C         4.871852   -0.426213   -0.963052
 C         3.722140    0.231676   -0.529362
 B         1.379220    1.652070    0.898912
 O         0.237999    2.472123    0.997053
 O         2.467250    2.273636    1.466829
 C         2.010205    3.432297    2.211862
 C         0.645801    3.777506    1.500164
 C        -0.451326    4.310034    2.420045
 C         0.812608    4.701098    0.286021
 C         1.841615    2.986690    3.671482
 C         3.081513    4.518600    2.119774
 H        -1.948391   -5.296997    2.276840
 H        -1.762147   -1.937422    4.919956
 H        -2.339916   -3.731005   -0.679242
 H        -0.587923   -3.778606   -0.546960
 H        -1.551321   -5.136685    0.055836
 H        -1.545724    0.188367    4.189343
 H        -0.238807    0.276692    2.993348
 H        -1.884276    0.620050    2.500082
 H        -2.491791   -4.095893    5.794708
 H        -2.834520   -5.438633    4.689932
 H        -1.182851   -5.141571    5.234562
 H        -5.568482   -0.725593   -1.631485
 H        -4.134603   -1.809055    1.112801
 H        -3.644888   -0.137004    1.270093
 H        -5.235909   -0.526146    0.587866
 H        -2.374517   -1.198820   -4.439981
 H        -5.499300   -1.926714   -4.499190
 H        -5.941703   -0.266657   -4.100354
 H        -4.630960   -0.587232   -5.251908
 H        -0.247488   -1.575144   -3.824544
 H         0.295553   -0.530709   -2.499556
 H         0.079349   -2.237989   -2.210790
 H         1.697878   -2.423298   -0.057227
 H         3.692396   -3.611630   -0.802514
 H         5.742530    0.169096   -1.213603
 H         3.750812    1.314651   -0.444855
 H        -0.695146    3.595766    3.209267
 H        -0.143845    5.254031    2.884381
 H        -1.359971    4.502100    1.839308
 H        -0.131013    4.737649   -0.267716
 H         1.071432    5.720393    0.591348
 H         1.593137    4.334474   -0.387991
 H         2.791327    2.572300    4.022893
 H         1.568368    3.824659    4.321883
 H         1.080249    2.206747    3.767195
 H         3.331565    4.755974    1.083102
 H         2.753517    5.436591    2.621167
 H         3.994005    4.170900    2.614166
 O        -2.589614    2.758862   -0.711882
 C        -2.800479    2.706933   -2.127469
 H        -3.163523    1.710692   -2.408683
 H        -3.545091    3.459323   -2.425652
 C        -1.476477    3.017568   -2.797950
 H        -1.192542    4.068930   -2.635324
 H        -1.564227    2.843966   -3.880488
 O        -0.492092    2.163078   -2.233092
 C         0.784378    2.272067   -2.856613
 H         1.161598    3.302657   -2.794088
 H         1.456785    1.598223   -2.324514
 H         0.721713    1.973818   -3.911351
 C        -3.810993    2.739010    0.028236
 H        -4.386262    3.654341   -0.167132
 H        -4.411654    1.862337   -0.235781
 H        -3.542797    2.696713    1.085448
 N         6.073532   -2.507452   -1.458752
 C         7.156459   -1.742863   -2.050216
 H         7.987144   -2.415921   -2.276065
 H         6.867471   -1.225329   -2.981689
 H         7.528736   -0.987738   -1.348464
 C         5.972704   -3.907638   -1.832823
 H         5.296240   -4.082190   -2.687068
 H         6.965589   -4.277447   -2.100012
 H         5.614341   -4.511309   -0.991584
122
TS_5''(dme)-6(2c'')(dme),  -2335.91165173 a.u.
 H        -0.470301   -0.083392    0.017231
 Li       -0.363574   -1.456296    1.671372
 B         0.925402    1.729007    0.010599
 C         1.007540    0.262280   -0.211857
 C         1.722595   -0.847357   -0.509242
 C         0.598053    2.207283    1.516917
 C         0.961447    2.778720   -1.200300
 C         3.205084   -0.844101   -0.724314
 C        -0.628986    2.868406    1.799169
 C        -0.951074    3.240451    3.110953
 C        -0.086779    3.003218    4.183774
 C         1.119596    2.356932    3.906702
 C         1.468921    1.957183    2.608062
 C        -1.624374    3.201515    0.705380
 C         2.823450    1.310199    2.412722
 C        -0.429396    3.465795    5.582135
 C         1.661446    4.010946   -1.057988
 C         1.727555    4.923595   -2.118884
 C         1.111878    4.683062   -3.345986
 C         0.353727    2.527175   -2.464363
 C         2.387419    4.402695    0.216038
 C         0.427130    3.475460   -3.490714
 C         1.206297    5.672974   -4.483755
 C        -0.396577    1.247846   -2.773740
 C         3.933775    0.336398   -0.953419
 C         5.307808    0.333050   -1.156189
 C         6.053693   -0.868282   -1.132275
 C         5.328250   -2.060728   -0.929394
 C         3.949409   -2.036169   -0.732279
 B         0.975649   -2.208131   -0.705066
 O         0.236453   -2.811325    0.321529
 O         0.943832   -2.968067   -1.843760
 C        -0.072058   -3.997202   -1.701759
 C        -0.221560   -4.125022   -0.134683
 C        -1.647235   -4.347649    0.367542
 C         0.727395   -5.155662    0.490384
 C        -1.334838   -3.469369   -2.396543
 C         0.423968   -5.259503   -2.407411
 H        -1.899462    3.744151    3.295855
 H         1.818742    2.167623    4.721218
 H        -1.209402    3.918943   -0.010472
 H        -1.915422    2.311497    0.138286
 H        -2.534353    3.639512    1.131983
 H         3.243929    0.982699    3.370923
 H         2.772671    0.451963    1.741312
 H         3.542322    2.012668    1.970838
 H        -1.503651    3.380396    5.784572
 H         0.106071    2.884276    6.341469
 H        -0.158555    4.519777    5.733176
 H         2.275812    5.853771   -1.975296
 H         1.698764    4.588060    1.046604
 H         3.083536    3.625226    0.549025
 H         2.970917    5.316104    0.055707
 H        -0.065007    3.258212   -4.437904
 H         0.265769    5.732938   -5.044184
 H         1.448022    6.678366   -4.121453
 H         1.988945    5.388221   -5.200806
 H        -0.939380    1.344198   -3.721083
 H         0.287650    0.397028   -2.866152
 H        -1.119803    0.984659   -1.997382
 H         3.398969    1.280173   -0.999291
 H         5.800408    1.279671   -1.346446
 H         5.832927   -3.020027   -0.930902
 H         3.439477   -2.989096   -0.601756
 H        -2.302623   -3.520255    0.089162
 H        -2.057901   -5.281048   -0.034799
 H        -1.647814   -4.427806    1.460782
 H         0.700082   -5.052898    1.580253
 H         0.429306   -6.178410    0.236877
 H         1.760021   -5.004585    0.161024
 H        -1.091180   -3.241676   -3.438947
 H        -2.138822   -4.213906   -2.386031
 H        -1.694536   -2.550461   -1.924421
 H         1.396584   -5.583776   -2.029988
 H        -0.290952   -6.082175   -2.289404
 H         0.531058   -5.055535   -3.477332
 C        -2.874066   -0.407025   -0.171925
 C        -1.706643   -0.497844    0.219642
 C        -4.244314   -0.300685   -0.555400
 C        -5.064123    0.734003   -0.058944
 C        -4.846610   -1.225209   -1.432601
 C        -6.401570    0.841666   -0.413874
 H        -4.633139    1.466097    0.617900
 C        -6.182876   -1.126998   -1.794868
 H        -4.248076   -2.037172   -1.835582
 C        -7.000642   -0.081777   -1.303417
 H        -6.982176    1.656233    0.002752
 H        -6.590818   -1.870411   -2.469590
 O        -1.531089   -1.444902    3.385019
 C        -0.705657   -1.054775    4.481430
 H        -0.484379    0.019464    4.417724
 H        -1.214322   -1.259446    5.435636
 C         0.570589   -1.864338    4.400638
 H         0.367325   -2.933358    4.571462
 H         1.278360   -1.518043    5.168289
 O         1.115122   -1.677708    3.101649
 C         2.376970   -2.315264    2.925798
 H         2.283902   -3.403598    3.048928
 H         2.718065   -2.083708    1.917845
 H         3.102601   -1.928685    3.653556
 C        -2.810776   -0.805603    3.413391
 H        -3.365716   -1.121972    4.307540
 H        -2.695535    0.285135    3.414034
 H        -3.336698   -1.109790    2.510296
 N        -8.330323    0.038704   -1.685816
 N         7.442583   -0.872128   -1.294465
 C        -9.184378    0.997561   -1.006801
 H       -10.181625    0.964729   -1.450209
 H        -9.280212    0.796224    0.072606
 H        -8.803526    2.018892   -1.127254
 C        -8.956864   -1.034887   -2.436993
 H        -9.988781   -0.758545   -2.662789
 H        -8.443045   -1.199345   -3.391873
 H        -8.968317   -1.991145   -1.888859
 C         8.106584   -2.136366   -1.559707
 H         7.757309   -2.625114   -2.485306
 H         9.181820   -1.963328   -1.647660
 H         7.954808   -2.837697   -0.731116
 C         8.089819    0.329357   -1.794409
 H         7.917529    1.173920   -1.118225
 H         9.168573    0.160706   -1.837664
 H         7.744337    0.623645   -2.799860
122
6(2c'')(dme), -2335.94510223  a.u.
 H         0.093707   -0.583962    0.104548
 Li       -0.716763   -2.848650    0.377785
 B         0.716220    1.373977    0.829955
 C         0.996880    0.040979    0.043268
 C         2.050676   -0.517529   -0.615551
 C         0.688565    1.153463    2.409675
 C         0.291735    2.731403    0.149751
 C         3.333180    0.198725   -0.873895
 C        -0.565702    1.130639    3.075188
 C        -0.616858    0.885508    4.453280
 C         0.535686    0.679040    5.216145
 C         1.764749    0.697144    4.551639
 C         1.857014    0.911970    3.171171
 C        -1.867590    1.345370    2.330020
 C         3.230048    0.882300    2.533313
 C         0.456968    0.480615    6.712658
 C         0.564943    3.993179    0.763822
 C         0.181199    5.181880    0.135358
 C        -0.500658    5.194493   -1.082105
 C        -0.397530    2.748633   -1.104449
 C         1.284748    4.143070    2.090809
 C        -0.786746    3.964639   -1.675545
 C        -0.894700    6.491920   -1.746193
 C        -0.774831    1.495482   -1.867969
 C         3.386249    1.575495   -1.150774
 C         4.586539    2.242316   -1.375193
 C         5.823454    1.561270   -1.327906
 C         5.775132    0.171560   -1.079822
 C         4.564496   -0.478410   -0.864112
 B         1.877420   -1.940906   -1.226536
 O         0.941603   -2.900051   -0.813384
 O         2.640386   -2.411560   -2.265996
 C         2.047903   -3.639269   -2.760342
 C         1.269304   -4.159254   -1.501015
 C        -0.020773   -4.914519   -1.809308
 C         2.140458   -4.966932   -0.530299
 C         1.126413   -3.251023   -3.925545
 C         3.165855   -4.557086   -3.251493
 H        -1.588755    0.869945    4.944563
 H         2.679846    0.541638    5.121767
 H        -1.865428    2.290091    1.775805
 H        -2.064908    0.543083    1.606236
 H        -2.711486    1.370168    3.028086
 H         4.016828    0.926134    3.294263
 H         3.384267   -0.031190    1.947614
 H         3.394439    1.714304    1.839618
 H        -0.453834   -0.057012    7.000218
 H         1.317582   -0.083063    7.090008
 H         0.442982    1.442721    7.242999
 H         0.414353    6.128828    0.618830
 H         0.683777    3.769558    2.925228
 H         2.234845    3.602056    2.116839
 H         1.503054    5.199117    2.281220
 H        -1.332211    3.947275   -2.616998
 H        -1.848245    6.396224   -2.277142
 H        -0.989525    7.303722   -1.017138
 H        -0.143169    6.802612   -2.485028
 H        -1.407990    1.755478   -2.722729
 H         0.110622    0.981139   -2.256575
 H        -1.328523    0.769474   -1.263353
 H         2.463844    2.143085   -1.212975
 H         4.550556    3.301454   -1.601596
 H         6.686622   -0.414238   -1.056904
 H         4.582840   -1.550018   -0.685789
 H        -0.744573   -4.281546   -2.328512
 H         0.192385   -5.789057   -2.435163
 H        -0.477194   -5.273031   -0.881662
 H         1.596141   -5.097321    0.410223
 H         2.373139   -5.958447   -0.932576
 H         3.081099   -4.451121   -0.312625
 H         1.712637   -2.700975   -4.668027
 H         0.694819   -4.132928   -4.410513
 H         0.310787   -2.603333   -3.589024
 H         3.917697   -4.730075   -2.477960
 H         2.763842   -5.524898   -3.572651
 H         3.665007   -4.096249   -4.109731
 C        -3.318806   -1.046957   -0.382902
 C        -2.266635   -1.641445   -0.104057
 C        -4.529982   -0.357652   -0.706677
 C        -5.414960    0.097916    0.291331
 C        -4.909493   -0.106210   -2.040732
 C        -6.595869    0.764206   -0.016190
 H        -5.164741   -0.082350    1.333294
 C        -6.088220    0.558392   -2.360492
 H        -4.260307   -0.449690   -2.841502
 C        -6.962757    1.026178   -1.354721
 H        -7.233807    1.083164    0.800158
 H        -6.324048    0.712373   -3.407320
 O        -1.900247   -4.637456    1.092132
 C        -2.130390   -4.106995    2.394971
 H        -2.651069   -3.143139    2.309714
 H        -2.747121   -4.799974    2.988578
 C        -0.786132   -3.922768    3.069818
 H        -0.285193   -4.892636    3.214915
 H        -0.929873   -3.452927    4.054079
 O         0.010743   -3.091722    2.236922
 C         1.269786   -2.745358    2.802071
 H         1.865369   -3.647877    3.004316
 H         1.780463   -2.119312    2.070533
 H         1.134777   -2.175706    3.729318
 C        -3.125262   -4.856791    0.385503
 H        -3.766326   -5.552869    0.945446
 H        -3.637517   -3.904065    0.213321
 H        -2.861517   -5.305332   -0.574375
 N        -8.130949    1.732093   -1.669385
 N         7.033662    2.229557   -1.511945
 C        -9.127172    1.922943   -0.630155
 H        -9.962726    2.496887   -1.038253
 H        -9.522914    0.975143   -0.225736
 H        -8.713205    2.498108    0.205740
 C        -8.609058    1.706628   -3.040469
 H        -9.516621    2.310953   -3.113053
 H        -7.869320    2.145637   -3.719476
 H        -8.839720    0.689981   -3.403235
 C         8.239788    1.450491   -1.731747
 H         8.186559    0.814328   -2.631219
 H         9.087965    2.129904   -1.842482
 H         8.448860    0.802663   -0.872536
 C         7.014095    3.591811   -2.017123
 H         6.458189    4.250467   -1.340271
 H         8.038639    3.967180   -2.070333
 H         6.562112    3.676050   -3.019591
100
5b''(dme),  -1893.56885446 a.u.
 Li       -0.949257   -1.579658    0.588134
 B         1.611866   -0.497939    0.009864
 C         0.286137    0.072189   -0.110855
 C        -0.707582    0.968367   -0.279825
 C         2.227937   -1.405760   -1.177655
 C         2.467964   -0.184330    1.341691
 C        -2.157803    0.579055   -0.187610
 C         2.859957   -2.653673   -0.907024
 C         3.377843   -3.438575   -1.946043
 C         3.309717   -3.041313   -3.282415
 C         2.687749   -1.822532   -3.554728
 C         2.153973   -1.010911   -2.543888
 C         2.974760   -3.216423    0.496564
 C         1.506277    0.287251   -2.976937
 C         3.915293   -3.880423   -4.384134
 C         3.671350    0.561259    1.198933
 C         4.446343    0.887203    2.316853
 C         4.081483    0.510786    3.612496
 C         2.092356   -0.540659    2.657749
 C         4.135025    1.056452   -0.155710
 C         2.893060   -0.202902    3.757921
 C         4.934717    0.879985    4.804405
 C         0.807570   -1.289921    2.939672
 C        -2.676346   -0.460911   -0.978641
 C        -4.018335   -0.848599   -0.927561
 C        -4.926701   -0.204575   -0.063088
 C        -4.420023    0.868892    0.707801
 C        -3.082133    1.244333    0.640171
 B        -0.359563    2.457924   -0.559649
 O         0.910992    2.930711   -0.829477
 O        -1.291739    3.482898   -0.532373
 C        -0.644960    4.690380   -1.009440
 C         0.878224    4.376921   -0.747054
 C         1.848810    4.946044   -1.781349
 C         1.339401    4.751999    0.669201
 C        -0.991086    4.819480   -2.500091
 C        -1.207947    5.883009   -0.236904
 H         3.852246   -4.388279   -1.700119
 H         2.619308   -1.483822   -4.588025
 H         3.523487   -2.548461    1.165970
 H         1.988026   -3.376591    0.949751
 H         3.488890   -4.184175    0.483901
 H         1.769256    0.520295   -4.015544
 H         0.412346    0.231862   -2.914898
 H         1.798547    1.128185   -2.344417
 H         3.393319   -3.731833   -5.336413
 H         4.970479   -3.622808   -4.551306
 H         3.880677   -4.949149   -4.142264
 H         5.363762    1.456643    2.169410
 H         4.342802    0.232384   -0.846740
 H         3.366289    1.682348   -0.623499
 H         5.048640    1.654329   -0.059882
 H         2.576726   -0.507080    4.755448
 H         5.981967    0.586468    4.658346
 H         4.930348    1.963512    4.985468
 H         4.576327    0.393047    5.718061
 H         0.759276   -1.613358    3.986629
 H        -0.067851   -0.655631    2.752747
 H         0.713398   -2.187216    2.313937
 H        -2.017478   -0.945656   -1.698142
 H        -4.354244   -1.635905   -1.593077
 H        -5.077997    1.428758    1.362691
 H        -2.744238    2.092557    1.228589
 H         1.625377    4.583046   -2.787271
 H         1.816670    6.042040   -1.788461
 H         2.870017    4.639410   -1.532334
 H         2.325654    4.313199    0.848307
 H         1.411703    5.837528    0.799656
 H         0.656050    4.354623    1.426388
 H        -2.080126    4.818601   -2.611664
 H        -0.600429    5.748340   -2.930049
 H        -0.592193    3.976035   -3.072197
 H        -1.103981    5.748997    0.842405
 H        -0.699812    6.811158   -0.523915
 H        -2.273746    5.997331   -0.462062
 O        -2.316392   -2.272015    1.932713
 C        -2.295484   -3.694927    1.950862
 H        -1.479861   -4.051097    2.597486
 H        -3.247097   -4.087228    2.337737
 C        -2.096610   -4.162104    0.521762
 H        -2.976261   -3.909910   -0.088179
 H        -1.949706   -5.251758    0.500760
 O        -0.949443   -3.494879    0.007427
 C        -0.585843   -3.917052   -1.312015
 H        -1.409856   -3.732578   -2.014570
 H         0.292481   -3.339045   -1.598535
 H        -0.341600   -4.986895   -1.309128
 C        -2.730684   -1.686269    3.165321
 H        -3.742528   -2.024824    3.423456
 H        -2.037757   -1.945708    3.976179
 H        -2.739839   -0.607087    3.011150
 N        -6.265256   -0.606228    0.032507
 C        -6.790149   -1.497895   -0.988218
 H        -7.832066   -1.731128   -0.756427
 H        -6.748190   -1.070300   -2.004703
 H        -6.237729   -2.444260   -0.997915
 C        -7.219282    0.304190    0.647218
 H        -7.292012    1.273941    0.126655
 H        -8.207264   -0.162262    0.644914
 H        -6.954346    0.500092    1.691720
122
TS_5b''(dme)-6(2b'')(dme), -2335.90082614 a.u.
 H        -0.249898   -0.075936    0.174396
 Li       -1.609772    2.233629    0.583378
 B         1.383385   -1.782275   -0.027291
 C         1.258777   -0.316124   -0.201324
 C         1.902119    0.845661   -0.471037
 C         0.680547   -2.731867   -1.119232
 C         2.070015   -2.387093    1.290437
 C         1.196602    2.167804   -0.542387
 C        -0.303952   -3.675272   -0.717209
 C        -0.943076   -4.485050   -1.663928
 C        -0.643832   -4.411390   -3.025376
 C         0.311936   -3.475983   -3.423391
 C         0.962908   -2.639658   -2.507372
 C        -0.725807   -3.831083    0.731259
 C         1.962438   -1.646557   -3.062896
 C        -1.309635   -5.328756   -4.025451
 C         3.078477   -3.378600    1.146030
 C         3.745919   -3.885945    2.269379
 C         3.454103   -3.458176    3.564662
 C         1.790064   -1.940274    2.608830
 C         3.495104   -3.908749   -0.211865
 C         2.465819   -2.481954    3.707885
 C         4.194142   -4.007036    4.762887
 C         0.757077   -0.867898    2.884482
 C         0.044391    2.334784   -1.334838
 C        -0.606257    3.566677   -1.465479
 C        -0.121662    4.723453   -0.813868
 C         1.047597    4.568587   -0.043129
 C         1.677863    3.330531    0.085695
 B         3.443640    0.820160   -0.668794
 O         4.189621   -0.324886   -0.879754
 O         4.253853    1.945653   -0.604433
 C         5.598156    1.556717   -0.984987
 C         5.588150    0.007414   -0.696372
 C         6.421795   -0.839222   -1.657663
 C         5.942375   -0.343787    0.756663
 C         5.754316    1.897223   -2.474701
 C         6.593510    2.368641   -0.156760
 H        -1.696994   -5.194625   -1.324573
 H         0.560954   -3.390101   -4.480747
 H         0.102535   -4.159908    1.366620
 H        -1.094620   -2.885916    1.145829
 H        -1.533659   -4.566223    0.819820
 H         2.212467   -1.890699   -4.102171
 H         1.558196   -0.626777   -3.047551
 H         2.887691   -1.613124   -2.482986
 H        -1.364462   -4.868516   -5.018802
 H        -0.757092   -6.272400   -4.137200
 H        -2.328868   -5.588381   -3.716241
 H         4.513525   -4.645111    2.122871
 H         2.688666   -4.463709   -0.701877
 H         3.777507   -3.092281   -0.884967
 H         4.356470   -4.579943   -0.115887
 H         2.211739   -2.128145    4.706966
 H         4.656478   -4.974903    4.539111
 H         4.997478   -3.330720    5.087946
 H         3.525510   -4.144276    5.621273
 H         0.609494   -0.738816    3.963673
 H         1.070074    0.095280    2.465058
 H        -0.214741   -1.095846    2.435333
 H        -0.333738    1.479358   -1.887330
 H        -1.469067    3.621737   -2.121070
 H         1.490269    5.420236    0.460237
 H         2.592156    3.272054    0.667512
 H         6.085505   -0.726386   -2.691074
 H         7.481977   -0.564985   -1.602247
 H         6.331755   -1.896412   -1.387729
 H         5.685010   -1.390621    0.942088
 H         7.010090   -0.203361    0.959802
 H         5.369984    0.266146    1.462685
 H         5.540266    2.961164   -2.619185
 H         6.769747    1.697129   -2.834106
 H         5.049469    1.325254   -3.086144
 H         6.417495    2.250257    0.914917
 H         7.624416    2.066898   -0.376332
 H         6.493763    3.431851   -0.400627
 C        -2.651836   -0.259717    0.324397
 C        -1.490177    0.155433    0.394902
 C        -4.005107   -0.704346    0.248186
 C        -4.654004   -0.869059   -0.993115
 C        -4.750644   -1.007431    1.405568
 C        -5.971553   -1.298949   -1.076796
 H        -4.097730   -0.675107   -1.906008
 C        -6.068489   -1.436797    1.332797
 H        -4.274082   -0.912294    2.377125
 C        -6.724051   -1.586117    0.087069
 H        -6.412063   -1.423472   -2.058868
 H        -6.587971   -1.666369    2.255528
 O        -1.253824    3.319465    2.220976
 C        -2.440587    3.964662    2.668236
 H        -3.012379    3.285250    3.317591
 H        -2.193207    4.872309    3.238391
 C        -3.251605    4.329788    1.438953
 H        -2.732631    5.089005    0.836203
 H        -4.232929    4.719144    1.746290
 O        -3.409573    3.130276    0.681621
 C        -4.358127    3.222325   -0.376561
 H        -4.047731    3.966558   -1.122990
 H        -4.415134    2.233359   -0.833415
 H        -5.345054    3.496571    0.018804
 C        -0.379355    2.926079    3.277957
 H        -0.050222    3.806246    3.846144
 H        -0.877149    2.217092    3.951997
 H         0.480957    2.447184    2.811465
 N        -8.051477   -1.990455    0.010740
 C        -8.709484   -2.495275    1.204454
 H        -8.735221   -1.731840    1.991124
 H        -9.742962   -2.750170    0.961161
 H        -8.220252   -3.392278    1.617219
 C        -8.609312   -2.355802   -1.280910
 H        -8.086195   -3.204770   -1.749775
 H        -9.658631   -2.629047   -1.151913
 H        -8.572998   -1.509744   -1.977413
 N        -0.794621    5.962349   -0.918291
 C        -1.558057    6.201919   -2.139429
 H        -2.003353    7.198900   -2.088468
 H        -0.942956    6.139187   -3.052613
 H        -2.379762    5.485934   -2.235802
 C        -0.103250    7.139546   -0.408325
 H         0.843842    7.352669   -0.933207
 H        -0.758810    8.007857   -0.514611
 H         0.117296    7.021265    0.656630
122
6(2b'')(dme), -2335.93859409  a.u.
 H         0.047741    0.360510   -0.286864
 Li        0.713742    3.350380    0.929090
 B        -0.287979   -1.812953   -0.178223
 C         0.646686   -0.561364   -0.307924
 C         1.990225   -0.405900   -0.474820
 C        -1.394367   -1.930795   -1.318012
 C        -0.294897   -2.754787    1.091637
 C         2.560390    0.957000   -0.698835
 C        -2.766927   -1.811973   -0.967067
 C        -3.750097   -1.855540   -1.962125
 C        -3.434944   -2.036637   -3.310406
 C        -2.085672   -2.144191   -3.651104
 C        -1.069631   -2.074496   -2.691144
 C        -3.222414   -1.600148    0.464168
 C         0.362330   -2.161171   -3.181162
 C        -4.518192   -2.132854   -4.359683
 C        -0.498954   -4.158814    0.964012
 C        -0.513862   -4.975306    2.099297
 C        -0.361264   -4.457552    3.388610
 C        -0.129947   -2.229028    2.402626
 C        -0.688650   -4.838676   -0.378485
 C        -0.180952   -3.080230    3.513982
 C        -0.374437   -5.361901    4.598683
 C         0.074584   -0.751517    2.681236
 C         1.809694    1.973547   -1.323451
 C         2.323867    3.249198   -1.550773
 C         3.640709    3.589314   -1.167852
 C         4.402072    2.572726   -0.558267
 C         3.874495    1.302436   -0.333675
 B         2.918351   -1.661383   -0.464682
 O         2.449975   -2.950416   -0.619874
 O         4.288459   -1.633691   -0.296489
 C         4.804480   -2.968017   -0.555850
 C         3.536491   -3.866989   -0.298547
 C         3.422267   -5.096134   -1.197856
 C         3.366390   -4.269063    1.172347
 C         5.277059   -2.982212   -2.016461
 C         5.984765   -3.220437    0.380887
 H        -4.792134   -1.737734   -1.670849
 H        -1.811374   -2.276618   -4.696840
 H        -3.014461   -2.473768    1.091054
 H        -2.730176   -0.737189    0.925540
 H        -4.298371   -1.404650    0.497247
 H         0.396015   -2.559460   -4.201431
 H         0.835400   -1.171395   -3.197785
 H         0.987555   -2.795383   -2.547430
 H        -4.153928   -1.816637   -5.343488
 H        -4.883749   -3.163857   -4.464922
 H        -5.382237   -1.510010   -4.101837
 H        -0.663430   -6.046778    1.973748
 H        -1.646512   -4.573270   -0.836642
 H         0.093953   -4.561362   -1.091329
 H        -0.664412   -5.927766   -0.260307
 H        -0.077209   -2.649800    4.508736
 H        -1.076873   -6.193311    4.470412
 H         0.615980   -5.802141    4.779484
 H        -0.657335   -4.815141    5.504571
 H        -0.078708   -0.542771    3.746066
 H         1.093492   -0.439095    2.424682
 H        -0.599528   -0.097205    2.119091
 H         0.802255    1.762377   -1.666529
 H         1.693269    3.965616   -2.065301
 H         5.427400    2.756957   -0.259282
 H         4.512167    0.554078    0.122007
 H         3.396157   -4.824348   -2.255669
 H         4.266371   -5.775898   -1.032941
 H         2.501789   -5.640388   -0.964637
 H         2.374099   -4.705248    1.314221
 H         4.119306   -5.005412    1.474158
 H         3.444512   -3.400129    1.833264
 H         6.011970   -2.183967   -2.160440
 H         5.746869   -3.935679   -2.280441
 H         4.444825   -2.802817   -2.704300
 H         5.709155   -3.072211    1.427466
 H         6.367050   -4.240820    0.261792
 H         6.797539   -2.526049    0.143069
 C        -2.316184    2.364804    0.630314
 C        -1.099062    2.567817    0.744481
 C        -3.724640    2.154322    0.503633
 C        -4.313861    1.777462   -0.720182
 C        -4.599771    2.309472    1.598150
 C        -5.683815    1.573356   -0.847435
 H        -3.673899    1.627212   -1.584586
 C        -5.970588    2.106528    1.482572
 H        -4.184095    2.589104    2.562382
 C        -6.556905    1.744150    0.249625
 H        -6.069713    1.276548   -1.815936
 H        -6.585491    2.233335    2.366380
 O         2.298524    3.514097    2.175831
 C         2.393514    4.839755    2.685958
 H         1.720896    4.953528    3.549215
 H         3.423171    5.053405    3.009529
 C         1.986574    5.789067    1.572541
 H         2.718608    5.769789    0.751952
 H         1.916152    6.813279    1.968639
 O         0.719030    5.338411    1.112929
 C         0.046865    6.208515    0.211324
 H         0.647059    6.383668   -0.692990
 H        -0.885884    5.707215   -0.052246
 H        -0.167632    7.171939    0.693693
 C         2.668571    2.512120    3.117834
 H         3.713281    2.646646    3.429627
 H         2.015122    2.543933    4.000167
 H         2.561049    1.551249    2.614298
 N        -7.942910    1.578273    0.116498
 C        -8.743819    1.460397    1.322300
 H        -8.661480    2.365930    1.933721
 H        -9.794718    1.350441    1.043119
 H        -8.460653    0.599559    1.952708
 C        -8.446616    0.906771   -1.068486
 H        -8.066622   -0.123820   -1.181148
 H        -9.537653    0.866634   -1.019428
 H        -8.180583    1.463168   -1.974241
 N         4.155227    4.884118   -1.374704
 C         3.556009    5.685187   -2.436831
 H         4.062266    6.652795   -2.478950
 H         3.627653    5.209231   -3.428970
 H         2.499389    5.880515   -2.231216
 C         5.589913    5.072886   -1.205390
 H         6.194208    4.469741   -1.904301
 H         5.829803    6.127356   -1.363777
 H         5.893250    4.816372   -0.185836 
122
TS_5''(dme)-6(2c''-d1)(dme), -2335.91165173 a.u.
 H(Iso=2) -0.470301   -0.083392    0.017231
 Li       -0.363574   -1.456296    1.671372
 B         0.925402    1.729007    0.010599
 C         1.007540    0.262280   -0.211857
 C         1.722595   -0.847357   -0.509242
 C         0.598053    2.207283    1.516917
 C         0.961447    2.778720   -1.200300
 C         3.205084   -0.844101   -0.724314
 C        -0.628986    2.868406    1.799169
 C        -0.951074    3.240451    3.110953
 C        -0.086779    3.003218    4.183774
 C         1.119596    2.356932    3.906702
 C         1.468921    1.957183    2.608062
 C        -1.624374    3.201515    0.705380
 C         2.823450    1.310199    2.412722
 C        -0.429396    3.465795    5.582135
 C         1.661446    4.010946   -1.057988
 C         1.727555    4.923595   -2.118884
 C         1.111878    4.683062   -3.345986
 C         0.353727    2.527175   -2.464363
 C         2.387419    4.402695    0.216038
 C         0.427130    3.475460   -3.490714
 C         1.206297    5.672974   -4.483755
 C        -0.396577    1.247846   -2.773740
 C         3.933775    0.336398   -0.953419
 C         5.307808    0.333050   -1.156189
 C         6.053693   -0.868282   -1.132275
 C         5.328250   -2.060728   -0.929394
 C         3.949409   -2.036169   -0.732279
 B         0.975649   -2.208131   -0.705066
 O         0.236453   -2.811325    0.321529
 O         0.943832   -2.968067   -1.843760
 C        -0.072058   -3.997202   -1.701759
 C        -0.221560   -4.125022   -0.134683
 C        -1.647235   -4.347649    0.367542
 C         0.727395   -5.155662    0.490384
 C        -1.334838   -3.469369   -2.396543
 C         0.423968   -5.259503   -2.407411
 H        -1.899462    3.744151    3.295855
 H         1.818742    2.167623    4.721218
 H        -1.209402    3.918943   -0.010472
 H        -1.915422    2.311497    0.138286
 H        -2.534353    3.639512    1.131983
 H         3.243929    0.982699    3.370923
 H         2.772671    0.451963    1.741312
 H         3.542322    2.012668    1.970838
 H        -1.503651    3.380396    5.784572
 H         0.106071    2.884276    6.341469
 H        -0.158555    4.519777    5.733176
 H         2.275812    5.853771   -1.975296
 H         1.698764    4.588060    1.046604
 H         3.083536    3.625226    0.549025
 H         2.970917    5.316104    0.055707
 H        -0.065007    3.258212   -4.437904
 H         0.265769    5.732938   -5.044184
 H         1.448022    6.678366   -4.121453
 H         1.988945    5.388221   -5.200806
 H        -0.939380    1.344198   -3.721083
 H         0.287650    0.397028   -2.866152
 H        -1.119803    0.984659   -1.997382
 H         3.398969    1.280173   -0.999291
 H         5.800408    1.279671   -1.346446
 H         5.832927   -3.020027   -0.930902
 H         3.439477   -2.989096   -0.601756
 H        -2.302623   -3.520255    0.089162
 H        -2.057901   -5.281048   -0.034799
 H        -1.647814   -4.427806    1.460782
 H         0.700082   -5.052898    1.580253
 H         0.429306   -6.178410    0.236877
 H         1.760021   -5.004585    0.161024
 H        -1.091180   -3.241676   -3.438947
 H        -2.138822   -4.213906   -2.386031
 H        -1.694536   -2.550461   -1.924421
 H         1.396584   -5.583776   -2.029988
 H        -0.290952   -6.082175   -2.289404
 H         0.531058   -5.055535   -3.477332
 C        -2.874066   -0.407025   -0.171925
 C        -1.706643   -0.497844    0.219642
 C        -4.244314   -0.300685   -0.555400
 C        -5.064123    0.734003   -0.058944
 C        -4.846610   -1.225209   -1.432601
 C        -6.401570    0.841666   -0.413874
 H        -4.633139    1.466097    0.617900
 C        -6.182876   -1.126998   -1.794868
 H        -4.248076   -2.037172   -1.835582
 C        -7.000642   -0.081777   -1.303417
 H        -6.982176    1.656233    0.002752
 H        -6.590818   -1.870411   -2.469590
 O        -1.531089   -1.444902    3.385019
 C        -0.705657   -1.054775    4.481430
 H        -0.484379    0.019464    4.417724
 H        -1.214322   -1.259446    5.435636
 C         0.570589   -1.864338    4.400638
 H         0.367325   -2.933358    4.571462
 H         1.278360   -1.518043    5.168289
 O         1.115122   -1.677708    3.101649
 C         2.376970   -2.315264    2.925798
 H         2.283902   -3.403598    3.048928
 H         2.718065   -2.083708    1.917845
 H         3.102601   -1.928685    3.653556
 C        -2.810776   -0.805603    3.413391
 H        -3.365716   -1.121972    4.307540
 H        -2.695535    0.285135    3.414034
 H        -3.336698   -1.109790    2.510296
 N        -8.330323    0.038704   -1.685816
 N         7.442583   -0.872128   -1.294465
 C        -9.184378    0.997561   -1.006801
 H       -10.181625    0.964729   -1.450209
 H        -9.280212    0.796224    0.072606
 H        -8.803526    2.018892   -1.127254
 C        -8.956864   -1.034887   -2.436993
 H        -9.988781   -0.758545   -2.662789
 H        -8.443045   -1.199345   -3.391873
 H        -8.968317   -1.991145   -1.888859
 C         8.106584   -2.136366   -1.559707
 H         7.757309   -2.625114   -2.485306
 H         9.181820   -1.963328   -1.647660
 H         7.954808   -2.837697   -0.731116
 C         8.089819    0.329357   -1.794409
 H         7.917529    1.173920   -1.118225
 H         9.168573    0.160706   -1.837664
 H         7.744337    0.623645   -2.799860
122
6(2c''-d1)(dme),  -2335.94510236 a.u.
 H(Iso=2)  0.093772   -0.584379    0.104386
 Li       -0.715908   -2.849366    0.377677
 B         0.715609    1.373822    0.829762
 C         0.996728    0.040844    0.043203
 C         2.050839   -0.517358   -0.615379
 C         0.687878    1.153305    2.409500
 C         0.290731    2.731126    0.149571
 C         3.333167    0.199267   -0.873591
 C        -0.566535    1.129967    3.074787
 C        -0.617854    0.884957    4.452864
 C         0.534663    0.679055    5.215981
 C         1.763812    0.697613    4.551711
 C         1.856251    0.912376    3.171215
 C        -1.868355    1.344095    2.329321
 C         3.229416    0.883250    2.533623
 C         0.455643    0.480648    6.712483
 C         0.563227    3.992972    0.763794
 C         0.179134    5.181557    0.135294
 C        -0.502413    5.193958   -1.082326
 C        -0.398208    2.748157   -1.104840
 C         1.282582    4.143139    2.090993
 C        -0.787805    3.964012   -1.675945
 C        -0.896923    6.491231   -1.746439
 C        -0.774682    1.494893   -1.868569
 C         3.385939    1.576111   -1.150176
 C         4.586066    2.243254   -1.374484
 C         5.823138    1.562471   -1.327412
 C         5.775130    0.172697   -1.079621
 C         4.564645   -0.477583   -0.864004
 B         1.878154   -1.940840   -1.226303
 O         0.942810   -2.900388   -0.812980
 O         2.641045   -2.411156   -2.265963
 C         2.048902   -3.639043   -2.760247
 C         1.270880   -4.159415   -1.500715
 C        -0.018940   -4.915265   -1.808682
 C         2.142658   -4.966744   -0.530277
 C         1.126948   -3.251058   -3.925165
 C         3.167075   -4.556407   -3.251780
 H        -1.589839    0.869004    4.943968
 H         2.678869    0.542569    5.122025
 H        -1.866769    2.289141    1.775651
 H        -2.064849    0.542049    1.605056
 H        -2.712487    1.367833    3.027143
 H         4.016040    0.927136    3.294732
 H         3.384000   -0.030072    1.947742
 H         3.393695    1.715462    1.840153
 H        -0.452409   -0.061996    6.999387
 H         1.319035   -0.078103    7.090772
 H         0.435697    1.442814    7.242515
 H         0.411762    6.128573    0.618881
 H         0.681460    3.769481    2.925239
 H         2.232828    3.602415    2.117356
 H         1.500490    5.199264    2.281429
 H        -1.333009    3.946478   -2.617549
 H        -1.851537    6.395790   -2.275528
 H        -0.989891    7.303516   -1.017691
 H        -0.146632    6.801002   -2.486914
 H        -1.407669    1.754651   -2.723531
 H         0.111129    0.980967   -2.256904
 H        -1.328241    0.768587   -1.264190
 H         2.463423    2.143534   -1.212245
 H         4.549823    3.302436   -1.600643
 H         6.686753   -0.412903   -1.056844
 H         4.583267   -1.549223   -0.685891
 H        -0.743155   -4.282624   -2.327716
 H         0.194453   -5.789714   -2.434572
 H        -0.474955   -5.273964   -0.880903
 H         1.598635   -5.097569    0.410357
 H         2.375779   -5.958097   -0.932710
 H         3.083071   -4.450464   -0.312734
 H         1.712791   -2.700759   -4.667760
 H         0.695559   -4.133103   -4.410066
 H         0.311161   -2.603686   -3.588404
 H         3.919158   -4.729158   -2.478425
 H         2.765351   -5.524339   -3.572917
 H         3.665828   -4.095284   -4.110093
 C        -3.318018   -1.048004   -0.384091
 C        -2.265852   -1.642727   -0.105733
 C        -4.529222   -0.358572   -0.707498
 C        -5.414215    0.096482    0.290733
 C        -4.908755   -0.106515   -2.041427
 C        -6.595161    0.762853   -0.016462
 H        -5.163987   -0.084277    1.332610
 C        -6.087524    0.558175   -2.360862
 H        -4.259550   -0.449563   -2.842364
 C        -6.962083    1.025421   -1.354872
 H        -7.233117    1.081364    0.800043
 H        -6.323349    0.712661   -3.407619
 O        -1.899085   -4.637456    1.092352
 C        -2.130047   -4.106282    2.394774
 H        -2.650923   -3.142608    2.308656
 H        -2.746918   -4.799069    2.988446
 C        -0.786208   -3.921330    3.070233
 H        -0.284991   -4.890960    3.215967
 H        -0.930646   -3.451170    4.054244
 O         0.010813   -3.090339    2.237430
 C         1.270233   -2.744969    2.802336
 H         1.864857   -3.648010    3.005085
 H         1.781551   -2.119906    2.070413
 H         1.135835   -2.174632    3.729251
 C        -3.123718   -4.857633    0.385331
 H        -3.764591   -5.553931    0.945221
 H        -3.636425   -3.905234    0.212716
 H        -2.859375   -5.306231   -0.574349
 N        -8.130329    1.731391   -1.669254
 N         7.033173    2.231016   -1.511418
 C        -9.126510    1.921893   -0.629920
 H        -9.962000    2.496121   -1.037753
 H        -9.522366    0.973969   -0.225890
 H        -8.712450    2.496652    0.206201
 C        -8.608601    1.706012   -3.040293
 H        -9.516342    2.310091   -3.112673
 H        -7.869069    2.145321   -3.719334
 H        -8.839021    0.689351   -3.403166
 C         8.239502    1.452277   -1.731183
 H         8.186416    0.816059   -2.630621
 H         9.087494    2.131905   -1.841992
 H         8.448773    0.804527   -0.871953
 C         7.013371    3.593542   -2.015814
 H         6.457520    4.251775   -1.338495
 H         8.037863    3.969051   -2.069027
 H         6.561186    3.678298   -3.018146 
122
TS_5b''(dme)-6(2b''-d1)(dme), -2335.90082614 a.u.
 H(Iso=2) -0.249898   -0.075936    0.174396
 Li       -1.609772    2.233629    0.583378
 B         1.383385   -1.782275   -0.027291
 C         1.258777   -0.316124   -0.201324
 C         1.902119    0.845661   -0.471037
 C         0.680547   -2.731867   -1.119232
 C         2.070015   -2.387093    1.290437
 C         1.196602    2.167804   -0.542387
 C        -0.303952   -3.675272   -0.717209
 C        -0.943076   -4.485050   -1.663928
 C        -0.643832   -4.411390   -3.025376
 C         0.311936   -3.475983   -3.423391
 C         0.962908   -2.639658   -2.507372
 C        -0.725807   -3.831083    0.731259
 C         1.962438   -1.646557   -3.062896
 C        -1.309635   -5.328756   -4.025451
 C         3.078477   -3.378600    1.146030
 C         3.745919   -3.885945    2.269379
 C         3.454103   -3.458176    3.564662
 C         1.790064   -1.940274    2.608830
 C         3.495104   -3.908749   -0.211865
 C         2.465819   -2.481954    3.707885
 C         4.194142   -4.007036    4.762887
 C         0.757077   -0.867898    2.884482
 C         0.044391    2.334784   -1.334838
 C        -0.606257    3.566677   -1.465479
 C        -0.121662    4.723453   -0.813868
 C         1.047597    4.568587   -0.043129
 C         1.677863    3.330531    0.085695
 B         3.443640    0.820160   -0.668794
 O         4.189621   -0.324886   -0.879754
 O         4.253853    1.945653   -0.604433
 C         5.598156    1.556717   -0.984987
 C         5.588150    0.007414   -0.696372
 C         6.421795   -0.839222   -1.657663
 C         5.942375   -0.343787    0.756663
 C         5.754316    1.897223   -2.474701
 C         6.593510    2.368641   -0.156760
 H        -1.696994   -5.194625   -1.324573
 H         0.560954   -3.390101   -4.480747
 H         0.102535   -4.159908    1.366620
 H        -1.094620   -2.885916    1.145829
 H        -1.533659   -4.566223    0.819820
 H         2.212467   -1.890699   -4.102171
 H         1.558196   -0.626777   -3.047551
 H         2.887691   -1.613124   -2.482986
 H        -1.364462   -4.868516   -5.018802
 H        -0.757092   -6.272400   -4.137200
 H        -2.328868   -5.588381   -3.716241
 H         4.513525   -4.645111    2.122871
 H         2.688666   -4.463709   -0.701877
 H         3.777507   -3.092281   -0.884967
 H         4.356470   -4.579943   -0.115887
 H         2.211739   -2.128145    4.706966
 H         4.656478   -4.974903    4.539111
 H         4.997478   -3.330720    5.087946
 H         3.525510   -4.144276    5.621273
 H         0.609494   -0.738816    3.963673
 H         1.070074    0.095280    2.465058
 H        -0.214741   -1.095846    2.435333
 H        -0.333738    1.479358   -1.887330
 H        -1.469067    3.621737   -2.121070
 H         1.490269    5.420236    0.460237
 H         2.592156    3.272054    0.667512
 H         6.085505   -0.726386   -2.691074
 H         7.481977   -0.564985   -1.602247
 H         6.331755   -1.896412   -1.387729
 H         5.685010   -1.390621    0.942088
 H         7.010090   -0.203361    0.959802
 H         5.369984    0.266146    1.462685
 H         5.540266    2.961164   -2.619185
 H         6.769747    1.697129   -2.834106
 H         5.049469    1.325254   -3.086144
 H         6.417495    2.250257    0.914917
 H         7.624416    2.066898   -0.376332
 H         6.493763    3.431851   -0.400627
 C        -2.651836   -0.259717    0.324397
 C        -1.490177    0.155433    0.394902
 C        -4.005107   -0.704346    0.248186
 C        -4.654004   -0.869059   -0.993115
 C        -4.750644   -1.007431    1.405568
 C        -5.971553   -1.298949   -1.076796
 H        -4.097730   -0.675107   -1.906008
 C        -6.068489   -1.436797    1.332797
 H        -4.274082   -0.912294    2.377125
 C        -6.724051   -1.586117    0.087069
 H        -6.412063   -1.423472   -2.058868
 H        -6.587971   -1.666369    2.255528
 O        -1.253824    3.319465    2.220976
 C        -2.440587    3.964662    2.668236
 H        -3.012379    3.285250    3.317591
 H        -2.193207    4.872309    3.238391
 C        -3.251605    4.329788    1.438953
 H        -2.732631    5.089005    0.836203
 H        -4.232929    4.719144    1.746290
 O        -3.409573    3.130276    0.681621
 C        -4.358127    3.222325   -0.376561
 H        -4.047731    3.966558   -1.122990
 H        -4.415134    2.233359   -0.833415
 H        -5.345054    3.496571    0.018804
 C        -0.379355    2.926079    3.277957
 H        -0.050222    3.806246    3.846144
 H        -0.877149    2.217092    3.951997
 H         0.480957    2.447184    2.811465
 N        -8.051477   -1.990455    0.010740
 C        -8.709484   -2.495274    1.204454
 H        -8.735221   -1.731839    1.991124
 H        -9.742962   -2.750169    0.961161
 H        -8.220252   -3.392278    1.617219
 C        -8.609312   -2.355801   -1.280910
 H        -8.086195   -3.204770   -1.749775
 H        -9.658631   -2.629046   -1.151913
 H        -8.572998   -1.509743   -1.977413
 N        -0.794621    5.962349   -0.918291
 C        -1.558057    6.201919   -2.139429
 H        -2.003353    7.198900   -2.088468
 H        -0.942956    6.139187   -3.052613
 H        -2.379762    5.485934   -2.235802
 C        -0.103250    7.139546   -0.408325
 H         0.843842    7.352669   -0.933207
 H        -0.758810    8.007857   -0.514611
 H         0.117296    7.021265    0.656630
122
6(2b''-d1)(dme), -2335.93859216  a.u. 
 H(Iso=2)  0.048424    0.361336   -0.287433
 Li        0.722675    3.351100    0.926494
 B        -0.293166   -1.811313   -0.178126
 C         0.644791   -0.562213   -0.308196
 C         1.988819   -0.410521   -0.474561
 C        -1.400162   -1.926981   -1.317503
 C        -0.302173   -2.752784    1.092014
 C         2.562921    0.950764   -0.698279
 C        -2.772295   -1.805699   -0.966213
 C        -3.755858   -1.847494   -1.961123
 C        -3.441457   -2.029165   -3.309376
 C        -2.092360   -2.139130   -3.650500
 C        -1.076046   -2.071281   -2.690866
 C        -3.227281   -1.593165    0.465087
 C         0.355673   -2.160598   -3.181141
 C        -4.524888   -2.123788   -4.358608
 C        -0.509770   -4.156272    0.964776
 C        -0.527135   -4.972385    2.100362
 C        -0.373540   -4.454640    3.389506
 C        -0.136055   -2.227033    2.402910
 C        -0.700868   -4.836124   -0.377534
 C        -0.189596   -3.077713    3.514489
 C        -0.389156   -5.358384    4.599997
 C         0.072409   -0.749985    2.681026
 C         1.815680    1.969296   -1.323796
 C         2.333666    3.243475   -1.550836
 C         3.651085    3.579959   -1.166711
 C         4.408968    2.561364   -0.556155
 C         3.877601    1.292610   -0.331839
 B         2.913549   -1.668523   -0.464418
 O         2.441812   -2.956249   -0.620169
 O         4.283698   -1.644466   -0.296058
 C         4.796290   -2.979994   -0.555998
 C         3.525927   -3.875812   -0.299289
 C         3.408515   -5.104149   -1.199305
 C         3.354742   -4.278312    1.171361
 C         5.269032   -2.994704   -2.016546
 C         5.975771   -3.235943    0.380783
 H        -4.797595   -1.727803   -1.669610
 H        -1.818554   -2.271960   -4.696327
 H        -3.021517   -2.467514    1.091687
 H        -2.732947   -0.731611    0.926810
 H        -4.302752   -1.395016    0.498155
 H         0.388352   -2.557774   -4.201873
 H         0.831000   -1.171898   -3.196610
 H         0.979504   -2.796992   -2.548200
 H        -4.167208   -1.785300   -5.337475
 H        -4.874641   -3.158351   -4.481279
 H        -5.397747   -1.518698   -4.088766
 H        -0.679454   -6.043500    1.975117
 H        -1.658399   -4.569264   -0.835548
 H         0.082028   -4.560265   -1.090607
 H        -0.678411   -5.925227   -0.259104
 H        -0.084971   -2.647234    4.509136
 H        -1.086212   -6.193679    4.467961
 H         0.602593   -5.792934    4.787212
 H        -0.680510   -4.812649    5.503850
 H        -0.080136   -0.540488    3.745817
 H         1.092081   -0.440334    2.424172
 H        -0.600051   -0.094043    2.118790
 H         0.808006    1.760822   -1.667850
 H         1.705611    3.961574   -2.066136
 H         5.434494    2.742757   -0.256132
 H         4.512721    0.542573    0.124643
 H         3.383286   -4.831734   -2.256978
 H         4.250743   -5.786308   -1.034651
 H         2.486523   -5.646023   -0.966517
 H         2.361384   -4.712139    1.312961
 H         4.105837   -5.016678    1.472774
 H         3.434960   -3.409958    1.832787
 H         6.006132   -2.198385   -2.160010
 H         5.736283   -3.949311   -2.280948
 H         4.437385   -2.812701   -2.704411
 H         5.700370   -3.087590    1.427398
 H         6.355474   -4.257232    0.261186
 H         6.790349   -2.543493    0.143484
 C        -2.309317    2.370831    0.630564
 C        -1.091912    2.571843    0.745233
 C        -3.718069    2.162528    0.503633
 C        -4.307796    1.787729   -0.720576
 C        -4.593004    2.317834    1.598281
 C        -5.678026    1.585692   -0.848073
 H        -3.668018    1.637408   -1.585105
 C        -5.964103    2.116908    1.482468
 H        -4.176966    2.595908    2.562807
 C        -6.550897    1.756595    0.249147
 H        -6.064304    1.290381   -1.816878
 H        -6.578839    2.243644    2.366402
 O         2.306319    3.511572    2.175309
 C         2.403072    4.837170    2.685216
 H         1.728503    4.952849    3.546694
 H         3.432397    5.048551    3.011345
 C         2.001140    5.787018    1.570445
 H         2.734955    5.765485    0.751512
 H         1.932418    6.811563    1.965969
 O         0.733463    5.339460    1.108101
 C         0.064826    6.211796    0.206095
 H         0.666661    6.385947   -0.697323
 H        -0.868932    5.713197   -0.059024
 H        -0.147846    7.175502    0.688710
 C         2.670755    2.509003    3.118884
 H         3.714693    2.641191    3.434259
 H         2.014315    2.542590    3.998920
 H         2.562697    1.548252    2.615230
 N        -7.937138    1.592784    0.115817
 C        -8.738255    1.475204    1.321514
 H        -8.654590    2.380184    1.933569
 H        -9.789302    1.366968    1.042222
 H        -8.456348    0.613499    1.951301
 C        -8.441715    0.922674   -1.069584
 H        -8.063187   -0.108402   -1.182788
 H        -9.532814    0.884069   -1.020630
 H        -8.174836    1.479190   -1.975012
 N         4.169503    4.873269   -1.373347
 C         3.573902    5.675658   -2.436516
 H         4.082634    6.642000   -2.478006
 H         3.645857    5.199366   -3.428475
 H         2.517476    5.873653   -2.232511
 C         5.604570    5.057929   -1.202618
 H         6.207824    4.452928   -1.900822
 H         5.847643    6.111679   -1.360949
 H         5.906133    4.800729   -0.182719









































































