    6
ethylene: E=-78.6266986532 hartree, G_corr=0.028681 hartree, no imaginary frequencies.
 C    -0.291421     0.596125     0.000017
 C     0.291421    -0.596125    -0.000017
 H    -1.339509     0.718168     0.249202
 H     0.256033     1.498147    -0.249209
 H    -0.256033    -1.498147     0.249209
 H     1.339509    -0.718168    -0.249202

   18
hexene: E=-235.964714754 hartree, G_corr=0.132116 hartree, no imaginary frequencies
 C     2.033862    -0.193135    -0.396281
 C     3.067810    -0.187668     0.440078
 H     2.074802    -0.825224    -1.281701
 H     3.950180    -0.790493     0.260182
 H     3.066887     0.425131     1.336202
 C     0.772678     0.594856    -0.214355
 H     0.858960     1.228987     0.673231
 H     0.635771     1.264016    -1.073121
 C    -0.470293    -0.298794    -0.094075
 H    -0.534210    -0.949943    -0.973282
 H    -0.353931    -0.959011     0.771890
 C    -1.765852     0.500925     0.040501
 H    -1.871693     1.161750    -0.826781
 H    -1.696476     1.153223     0.917676
 C    -3.001154    -0.389889     0.160886
 H    -3.913054     0.203711     0.257418
 H    -3.109102    -1.029657    -0.719167
 H    -2.930439    -1.040264     1.036926

   15
toluene: E=-271.696032095 hartree, G_corr=0.098170 hartree, -30.5320 cm^(-1)
 C    -2.417818     0.002592     0.001071
 C    -0.911289     0.003738    -0.001343
 H    -2.811359     1.018958    -0.038773
 H    -2.808705    -0.477001     0.902549
 H    -2.812339    -0.549160    -0.856087
 C    -0.196468    -1.197924    -0.001044
 C     1.193593    -1.203323     0.000257
 H    -0.736561    -2.138904    -0.002243
 C     1.898979    -0.002190     0.000991
 H     1.728003    -2.146181     0.000177
 C     1.200425     1.200038     0.000280
 H     2.982310    -0.004922     0.001624
 C    -0.192291     1.199521    -0.001077
 H     1.738116     2.141001     0.000262
 H    -0.730259     2.141494    -0.002317

   22
coboltocenium bromide: E=-4343.30452077 hartree, G_Corr=0.129300 hartree, no imaginary frequencies
 C     0.860513     1.616477     1.174563
 C    -0.060777     1.597189     0.086322
 C     0.698732     1.616853    -1.120023
 C     2.084416     1.647225    -0.779891
 C     2.185173     1.646712     0.643030
 H     3.100348     1.627553     1.213266
 H     0.598310     1.558022     2.218835
 H    -1.137154     1.455440     0.152770
 H     0.289961     1.558078    -2.116021
 H     2.910346     1.628635    -1.472999
 C     2.038281    -1.651112    -0.824584
 C     0.637853    -1.614747    -1.095996
 C     2.208840    -1.652692     0.591646
 H     2.829253    -1.634888    -1.557344
 C    -0.061261    -1.593506     0.146201
 C     0.912108    -1.617842     1.188128
 H     0.178803    -1.552240    -2.069592
 H     3.151062    -1.637727     1.116056
 H    -1.133230    -1.449639     0.258595
 H     0.703054    -1.560619     2.244384
Co     1.191504    -0.000480    -0.001747
Br    -3.219561     0.001515     0.000081

  81
1: E=-8163.01370128 hartree
Ni     0.000009    -1.700009     0.000341
 N     1.343267    -0.179098     0.000086
Br     0.000125    -2.682260    -2.132799
 N    -1.343266    -0.179106     0.000049
Br    -0.000099    -2.681042     2.134047
 C    -2.779723    -0.206303    -0.000168
 C     2.779724    -0.206286    -0.000105
 C     1.187635     2.352317     0.000028
 C    -0.000016     4.533253    -0.000150
 C    -1.187651     2.352309    -0.000026
 C    -3.453958    -0.199415     1.231343
 C    -0.745741     0.959004     0.000074
 C     3.453922    -0.199451     1.231425
 C     4.847312    -0.150234    -1.201729
 H     5.393007    -0.135771    -2.137380
 C     3.453537    -0.199605    -1.231853
 C     2.719962    -0.214991    -2.559411
 H     1.669436    -0.429597    -2.363654
 C     4.847689    -0.150089     1.200863
 H     5.393672    -0.135510     2.136345
 C     0.745735     0.959009     0.000097
 C    -3.453502    -0.199678    -1.231935
 C     2.410676     2.989659    -0.000009
 H     3.338690     2.435196     0.000019
 C    -2.410697     2.989641    -0.000136
 H    -3.338707     2.435171    -0.000146
 C    -4.847277    -0.150321    -1.201855
 H    -5.392947    -0.135901    -2.137522
 C    -2.427813     4.403004    -0.000245
 H    -3.386159     4.906523    -0.000331
 C    -0.000011     3.129337    -0.000040
 C    -5.541652    -0.116882    -0.000691
 C     3.240499    -1.331134    -3.472967
 H     6.624151    -0.074845    -0.000717
 C     2.720770    -0.214674     2.559215
 C     3.241348    -1.330960     3.472575
 H     1.670131    -0.429041     2.363802
 C     2.811507     1.147975     3.262449
 C     2.810163     1.147688    -3.262662
 C     1.271698     5.160175    -0.000164
 H     1.336487     6.241715    -0.000230
 C    -4.847725    -0.150064     1.200736
 H    -5.393734    -0.135452     2.136202
 C    -2.719881    -0.215094    -2.559467
 C    -3.240341    -1.331294    -3.472995
 H    -1.669354    -0.429652    -2.363666
 C    -1.271735     5.160166    -0.000251
 H    -1.336532     6.241706    -0.000342
 C     5.541652    -0.116845    -0.000543
 C    -2.720856    -0.214592     2.559162
 H    -1.670218    -0.429012     2.363804
 C    -3.241519    -1.330808     3.472560
 C     2.427782     4.403022    -0.000096
 H     3.386123     4.906548    -0.000114
 C    -2.811572     1.148095     3.262325
 H    -2.265933     1.118617     4.208396
 H    -3.852103     1.404229     3.478932
 H    -2.389417     1.946409     2.649906
 H    -6.624152    -0.074890    -0.000899
 C    -2.810104     1.147556    -3.262773
 H    -2.264103     1.117924    -4.208631
 H    -2.388069     1.945852    -2.650250
 H    -3.850514     1.403830    -3.479797
 H    -2.637335    -1.375664    -4.382129
 H    -4.278966    -1.157326    -3.765338
 H    -3.175407    -2.299903    -2.977162
 H    -3.176124    -2.299454     2.976860
 H    -4.280330    -1.157033     3.764365
 H    -2.638952    -1.374945     4.381997
 H     2.389406     1.946333     2.650049
 H     3.852038     1.404061     3.479113
 H     2.265825     1.118471     4.208495
 H     4.280151    -1.157246     3.764440
 H     3.175940    -2.299577     2.976817
 H     2.638735    -1.375127     4.381980
 H     2.637544    -1.375472    -4.382136
 H     3.175563    -2.299769    -2.977186
 H     4.279136    -1.157123    -3.765245
 H     2.264197     1.118069    -4.208540
 H     3.850571     1.404009    -3.479642
 H     2.388076     1.945948    -2.650126

   84
nonreduced dipp-BIANNiBrMe: E=-5628.76243444 hartree
 N    -1.330035    -0.508174    -0.081135
 N     1.231252    -0.045846    -0.059831
 C     2.648164     0.118833     0.012370
 C    -2.737440    -0.779647    -0.019928
 C    -1.662889     2.025078     0.001219
 C    -0.878960     4.383355     0.105624
 C     0.675455     2.448436    -0.001664
 C     3.382593     0.275715    -1.168739
 C     0.476957     1.000179    -0.056726
 C    -3.468634    -0.855099    -1.211321
 C    -4.702935    -1.124337     1.295127
 H    -5.189209    -1.251164     2.254573
 C    -3.320246    -0.953217     1.243925
 C    -2.471536    -0.955612     2.503074
 C    -4.849412    -1.026877    -1.107117
 H    -5.448677    -1.077230    -2.008123
 C    -0.971827     0.741899    -0.061764
 C     3.247882     0.091393     1.279169
 C    -2.978481     2.438023     0.049264
 H    -3.795162     1.729419     0.035761
 C     1.766785     3.289614     0.038526
 H     2.778103     2.906463     0.021082
 C     4.623063     0.307175     1.346428
 H     5.117407     0.300827     2.310495
 C     1.534087     4.683317     0.106511
 H     2.388675     5.347652     0.136306
 C    -0.631048     3.004755     0.031137
 C     5.371261     0.518238     0.194582
 H    -6.538882    -1.267735     0.193290
 C    -2.785366    -0.756448    -2.563286
 C    -3.218023    -1.890814    -3.500566
 H    -1.711001    -0.863926    -2.393766
 C    -3.027646     0.610172    -3.221136
 C    -2.531528     0.395050     3.232249
 C    -2.241724     4.775623     0.146660
 H    -2.496008     5.827350     0.203174
 C     4.756366     0.486606    -1.050121
 H     5.352171     0.617943    -1.945762
 C     2.421611    -0.160117     2.526568
 C     3.065076    -1.211385     3.436602
 H     1.459961    -0.563565     2.200807
 C     0.263060     5.224364     0.139310
 H     0.135695     6.299081     0.194423
 C    -5.464598    -1.141258     0.132901
 C     2.718299     0.195347    -2.529777
 C    -3.244248     3.825193     0.119724
 H    -4.276720     4.149737     0.155684
 C     3.358388    -0.900503    -3.391731
 H     2.829584    -0.984740    -4.344325
 H     3.314388    -1.863628    -2.882205
 H     4.404904    -0.672353    -3.608360
 H     6.439301     0.685604     0.266615
 C     2.149087     1.144339     3.290463
 H     1.524250     0.949128     4.165811
 H     1.637832     1.875523     2.661755
 H     3.084932     1.593042     3.633599
 H     2.404276    -1.427131     4.279551
 H     4.017878    -0.863781     3.843390
 H     3.239687    -2.137449     2.887394
 H    -1.896660     0.371612     4.121240
 H    -3.554251     0.615523     3.549216
 H    -2.194444     1.211917     2.593323
 H    -2.664409     1.426457    -2.595680
 H    -4.095294     0.768257    -3.395509
 H    -2.515251     0.661945    -4.184728
 H    -4.275597    -1.811639    -3.762723
 H    -3.054285    -2.866676    -3.040658
 H    -2.642041    -1.846672    -4.427453
 C    -2.851953    -2.098953     3.450343
 H    -1.436688    -1.120783     2.192056
 H    -3.853241    -1.962252     3.865542
 H    -2.149853    -2.135502     4.286033
 H    -2.824166    -3.061570     2.937033
 C     2.740320     1.550201    -3.252109
 H     1.675040    -0.085412    -2.372054
 H     3.767811     1.875874    -3.434091
 H     2.241265     2.323070    -2.664662
 H     2.235192     1.474163    -4.218227
Ni     0.116616    -1.757542    -0.123897
Br     1.933634    -3.147972    -0.135127
 C    -1.100122    -3.244855    -0.196393
 H    -1.743594    -3.077097    -1.064015
 H    -0.600612    -4.206779    -0.271930
 H    -1.702270    -3.197839     0.715049

   87
nonreduced dipp-BIANNiMe2: E=-3094.50749598 hartree
 N    -1.301939    -0.456376     0.169968
 N     1.297364    -0.456446     0.165641
 C     2.722088    -0.519053     0.194165
 C    -2.725747    -0.530425     0.177514
 C    -1.190177     1.962032    -0.663345
 C    -0.002707     4.021469    -1.392240
 C     1.184265     1.970202    -0.640542
 C     3.369132    -1.206599    -0.841908
 C     0.731044     0.655458    -0.188628
 C    -3.346571    -1.260974    -0.845885
 C    -4.837854    -0.033744     1.183256
 H    -5.428084     0.426515     1.964879
 C    -3.448790     0.081359     1.215548
 C    -2.727668     0.792159     2.347023
 C    -4.738599    -1.342488    -0.836295
 H    -5.246006    -1.896755    -1.615564
 C    -0.736905     0.652686    -0.195010
 C     3.418650     0.063925     1.266458
 C    -2.411469     2.556297    -0.904378
 H    -3.340586     2.030231    -0.733467
 C     2.406017     2.573797    -0.854315
 H     3.335098     2.053965    -0.665099
 C     4.809131    -0.037636     1.258181
 H     5.379566     0.400707     2.066678
 C     2.423565     3.904899    -1.333724
 H     3.382877     4.379212    -1.500393
 C    -0.002969     2.704252    -0.911715
 C     5.476875    -0.692892     0.229625
 H    -6.560500    -0.803171     0.160465
 C    -2.501955    -1.909541    -1.924502
 C    -3.109530    -3.203695    -2.467809
 H    -1.545015    -2.164301    -1.455227
 C    -2.210784    -0.921698    -3.065417
 C    -3.592397     1.829655     3.064702
 C    -1.274336     4.606405    -1.625474
 H    -1.338078     5.622932    -1.995485
 C     4.761473    -1.275168    -0.807688
 H     5.289760    -1.795687    -1.596396
 C     2.668335     0.732203     2.405093
 C     2.097221    -0.327773     3.360950
 H     1.821116     1.269495     1.972413
 C     1.269262     4.616420    -1.596908
 H     1.333260     5.633847    -1.964346
 C    -5.479478    -0.730490     0.165312
 C     2.554491    -1.821404    -1.963116
 C    -2.428657     3.886176    -1.387063
 H    -3.387671     4.352769    -1.575770
 C     3.173511    -3.104363    -2.520601
 H     2.485414    -3.566502    -3.231943
 H     3.376052    -3.822097    -1.723848
 H     4.108385    -2.906894    -3.051495
 H     6.558425    -0.755973     0.243614
 C     3.506668     1.759240     3.168009
 H     2.877292     2.278376     3.893780
 H     3.938409     2.504227     2.495730
 H     4.320612     1.285781     3.722350
 H     1.509590     0.149076     4.149504
 H     2.907424    -0.893240     3.827816
 H     1.453460    -1.031116     2.828827
 H    -2.983369     2.378500     3.786023
 H    -4.410446     1.361912     3.617868
 H    -4.021016     2.548693     2.362806
 H    -1.727565    -0.015615    -2.696984
 H    -3.137890    -0.628922    -3.565291
 H    -1.551843    -1.380820    -3.806647
 H    -4.025569    -3.016511    -3.034228
 H    -3.341001    -3.899787    -1.659732
 H    -2.400859    -3.687409    -3.143630
 C    -2.160113    -0.233608     3.341540
 H    -1.879414     1.327748     1.914762
 H    -2.970710    -0.796436     3.810757
 H    -1.590866     0.271640     4.125854
 H    -1.499885    -0.942432     2.838796
 C     2.307222    -0.801766    -3.086275
 H     1.581754    -2.081309    -1.533448
 H     3.252404    -0.498169    -3.544048
 H     1.812984     0.094986    -2.709930
 H     1.674654    -1.238117    -3.863388
Ni     0.002017    -1.890963     0.644764
 C    -1.296051    -3.220077     1.168525
 H    -2.304695    -2.871385     0.926636
 H    -1.115797    -4.178772     0.674644
 H    -1.229369    -3.381646     2.248834
 C     1.320724    -3.239047     1.056525
 H     1.382133    -3.912536     0.193795
 H     2.296485    -2.767091     1.204730
 H     1.073135    -3.838358     1.934604

   81
1red: E=-8163.13188210 hartree
Ni     0.000113    -1.569580     0.114198
 N     1.317597    -0.079884     0.009807
Br    -0.000653    -3.344929    -1.511642
 N    -1.317457    -0.079850     0.009833
Br     0.000030    -2.534935     2.311432
 C    -2.732389    -0.136649    -0.090113
 C     2.732505    -0.136824    -0.090335
 C     1.180587     2.484897     0.003616
 C     0.000123     4.675177    -0.079488
 C    -1.180384     2.484926     0.003707
 C    -3.524935    -0.089845     1.068144
 C    -0.720865     1.094756     0.040996
 C     3.525242    -0.090151     1.067802
 C     4.691336    -0.230857    -1.477424
 H     5.151695    -0.300578    -2.456042
 C     3.301484    -0.246550    -1.372849
 C     2.418696    -0.354480    -2.602918
 C     4.911659    -0.077249     0.911879
 H     5.542390    -0.028191     1.792405
 C     0.721049     1.094751     0.040958
 C    -3.301587    -0.246259    -1.372543
 C     2.401666     3.124310    -0.048297
 H     3.331276     2.571029    -0.051002
 C    -2.401453     3.124362    -0.048104
 H    -3.331075     2.571099    -0.050727
 C    -4.691451    -0.230321    -1.476899
 H    -5.151976    -0.299957    -2.455446
 C    -2.422822     4.541253    -0.102873
 H    -3.385385     5.038156    -0.139034
 C     0.000108     3.278975    -0.014765
 C    -5.494546    -0.130088    -0.346848
 H     6.573926    -0.114742    -0.448101
 C     2.902954    -0.061262     2.450597
 C     3.448333    -1.196991     3.324204
 H     1.833177    -0.237098     2.333901
 C     3.100601     1.298462     3.134896
 C     2.264274     1.006402    -3.298636
 C     1.274077     5.305417    -0.116546
 H     1.340087     6.386555    -0.162205
 C    -4.911376    -0.076690     0.912439
 H    -5.541957    -0.027516     1.793066
 C    -2.419018    -0.354293    -2.602756
 C    -2.915295    -1.419605    -3.583843
 H    -1.431772    -0.669338    -2.261091
 C    -1.273820     5.305442    -0.116443
 H    -1.339811     6.386582    -0.162094
 C     5.494625    -0.130761    -0.347501
 C    -2.902433    -0.061096     2.450845
 C     2.423062     4.541201    -0.103071
 H     3.385634     5.038081    -0.139312
 C    -3.447825    -1.196814     3.324460
 H    -2.938762    -1.200307     4.291132
 H    -3.271138    -2.161809     2.848837
 H    -4.520765    -1.084373     3.506114
 H    -6.573860    -0.113872    -0.447279
 C    -2.264434     1.006603    -3.298415
 H    -1.593815     0.918725    -4.157459
 H    -1.852591     1.754543    -2.619532
 H    -3.232014     1.371639    -3.656101
 H    -2.205812    -1.519772    -4.408665
 H    -3.888094    -1.160032    -4.011331
 H    -2.996395    -2.389360    -3.091286
 H     1.593484     0.918620    -4.157557
 H     3.231869     1.371211    -3.656514
 H     1.852710     1.754469    -2.619723
 H     2.656080     2.106112     2.551457
 H     4.164513     1.519368     3.265095
 H     2.632913     1.293748     4.122944
 H     4.521320    -1.084697     3.505668
 H     3.271420    -2.161998     2.848690
 H     2.939439    -1.200332     4.290965
 C     2.914591    -1.419970    -3.584007
 H     1.431434    -0.669291    -2.261076
 H     3.887367    -1.160628    -4.011684
 H     2.204949    -1.520062    -4.408700
 H     2.995588    -2.389703    -3.091387
 C    -3.099806     1.298608     3.135259
 H    -1.832695    -0.237061     2.333982
 H    -4.163671     1.519646     3.265618
 H    -2.655259     2.106238     2.551812
 H    -2.631985     1.293767     4.123243

   84
reduced dipp-BIANNiBrMe: E=-5628.86601805 hartree
 N    -1.341634    -0.542874     0.000258
 N     1.227514    -0.061458     0.000244
 C     2.628922     0.128485    -0.000047
 C    -2.732583    -0.816345     0.000009
 C    -1.679162     2.017770     0.000220
 C    -0.920885     4.394566     0.000035
 C     0.638168     2.452316     0.000188
 C     3.314030     0.206001    -1.223831
 C     0.431927     1.001414     0.000282
 C    -3.409178    -0.946937    -1.225001
 C    -4.793996    -1.115267     1.202196
 H    -5.336705    -1.198985     2.136980
 C    -3.409610    -0.947049     1.224749
 C    -2.640942    -0.895699     2.531674
 C    -4.793558    -1.115143    -1.202963
 H    -5.335928    -1.198830    -2.137950
 C    -0.967689     0.745095     0.000297
 C     3.314489     0.206293     1.223455
 C    -2.998169     2.430328     0.000148
 H    -3.813563     1.718589     0.000187
 C     1.723205     3.304941     0.000049
 H     2.738580     2.929936     0.000056
 C     4.688964     0.438700     1.201359
 H     5.231478     0.512173     2.137657
 C     1.486622     4.704849    -0.000075
 H     2.343650     5.369094    -0.000163
 C    -0.665876     3.023738     0.000178
 C     5.374398     0.569188    -0.000624
 H    -6.564816    -1.300568    -0.000717
 C    -2.640064    -0.895502    -2.531643
 C    -3.062372    -2.012186    -3.492817
 H    -1.588929    -1.051060    -2.277657
 C    -2.762116     0.477920    -3.207405
 C    -2.763398     0.477587     3.207615
 C    -2.290816     4.785967    -0.000014
 H    -2.553962     5.837828    -0.000113
 C     4.688511     0.438411    -1.202318
 H     5.230672     0.511671    -2.138840
 C     2.567577     0.042121     2.532773
 C     3.213188    -1.023466     3.425440
 H     1.564853    -0.306014     2.279155
 C     0.218530     5.248471    -0.000079
 H     0.087243     6.324868    -0.000182
 C    -5.487370    -1.179226    -0.000509
 C     2.566617     0.041647    -2.532828
 C    -3.277639     3.821913     0.000046
 H    -4.316325     4.133746     0.000004
 C     3.211776    -1.024211    -3.425487
 H     2.619912    -1.161138    -4.334901
 H     3.263775    -1.978009    -2.898928
 H     4.223759    -0.738195    -3.726530
 H     6.443049     0.752953    -0.000851
 C     2.430389     1.379572     3.274230
 H     1.858282     1.247692     4.197228
 H     1.918969     2.119953     2.657127
 H     3.413382     1.780933     3.539423
 H     2.621628    -1.160323     4.335066
 H     4.225204    -0.737211     3.726120
 H     3.265235    -1.977359     2.899063
 H    -2.171134     0.502709     4.126619
 H    -3.805243     0.688606     3.467697
 H    -2.411258     1.272746     2.550434
 H    -2.410097     1.272918    -2.549963
 H    -3.803836     0.689129    -3.467835
 H    -2.169509     0.503103    -4.126186
 H    -4.094625    -1.884874    -3.830954
 H    -2.978841    -2.991216    -3.017192
 H    -2.421150    -2.005853    -4.377984
 C    -3.063402    -2.012604     3.492539
 H    -1.589708    -1.051073     2.277987
 H    -4.095781    -1.885505     3.830361
 H    -2.422463    -2.006316     4.377909
 H    -2.979564    -2.991537     3.016773
 C     2.429328     1.378963    -3.274493
 H     1.563943    -0.306316    -2.278780
 H     3.412275     1.780189    -3.540067
 H     1.918162     2.119508    -2.657372
 H     1.856922     1.246953    -4.197285
Ni     0.139772    -1.758284     0.000247
Br     2.024532    -3.144661     0.000273
 C    -1.063092    -3.272135     0.000071
 H    -1.700030    -3.197431    -0.887979
 H    -0.538948    -4.227559     0.000136
 H    -1.700302    -3.197453     0.887924

   87
reduced dipp_BIANNiMe2: E=-3094.59885301 hartree
 N    -1.305991    -0.581144    -0.000250
 N     1.306020    -0.581049    -0.000350
 C     2.717161    -0.624085     0.000522
 C    -2.717123    -0.624281     0.000543
 C    -1.178070     2.001819    -0.002032
 C    -0.000189     4.199766    -0.003496
 C     1.177884     2.001919    -0.002260
 C     3.410549    -0.660456    -1.223085
 C     0.710427     0.616970    -0.001304
 C    -3.410473    -0.659914    -1.223100
 C    -4.803270    -0.631151     1.203866
 H    -5.351360    -0.639320     2.139715
 C    -3.409003    -0.657954     1.225082
 C    -2.637039    -0.718138     2.529570
 C    -4.804716    -0.633111    -1.200259
 H    -5.353913    -0.642777    -2.135441
 C    -0.710497     0.616912    -0.001223
 C     3.409012    -0.657029     1.225102
 C    -2.399746     2.647802    -0.002205
 H    -3.331979     2.097710    -0.001693
 C     2.399506     2.648011    -0.002778
 H     3.331788     2.097996    -0.002489
 C     4.803284    -0.630282     1.203895
 H     5.351349    -0.637917     2.139764
 C     2.421630     4.067807    -0.003655
 H     3.386325     4.563666    -0.004039
 C    -0.000128     2.806549    -0.002678
 C     5.501042    -0.598313     0.002225
 H    -6.584994    -0.569637     0.002829
 C    -2.640065    -0.722010    -2.528406
 C    -3.238285    -1.737212    -3.507858
 H    -1.631198    -1.054194    -2.272335
 C    -2.524192     0.661267    -3.185341
 C    -2.520408     0.666055     3.184445
 C    -1.276053     4.835028    -0.003683
 H    -1.342143     5.917445    -0.004308
 C     4.804789    -0.633688    -1.200228
 H     5.354012    -0.643952    -2.135385
 C     2.637098    -0.716504     2.529664
 C     3.233526    -1.730708     3.511250
 H     1.628248    -1.048319     2.273055
 C     1.275621     4.835140    -0.003997
 H     1.341617     5.917562    -0.004635
 C    -5.500998    -0.598436     0.002194
 C     2.640127    -0.723302    -2.528345
 C    -2.421995     4.067596    -0.003044
 H    -3.386732     4.563372    -0.003169
 C     3.238677    -1.738559    -3.507526
 H     2.596673    -1.832258    -4.387458
 H     3.330054    -2.722490    -3.043526
 H     4.229813    -1.431528    -3.853717
 H     6.585039    -0.569567     0.002868
 C     2.521624     0.667819     3.184472
 H     1.932614     0.606431     4.104273
 H     2.038484     1.379778     2.515328
 H     3.511743     1.058790     3.439191
 H     2.590687    -1.821973     4.390833
 H     4.224771    -1.424270     3.857650
 H     3.324047    -2.715618     3.049173
 H    -1.931275     0.604168     4.104133
 H    -3.510187     1.057756     3.439366
 H    -2.036857     1.377693     2.515257
 H    -2.039827     1.373801    -2.517693
 H    -3.514263     1.052651    -3.439605
 H    -1.936159     0.598111    -4.105648
 H    -4.229585    -1.430476    -3.853838
 H    -3.329210    -2.721330    -3.044169
 H    -2.596332    -1.830357    -4.387887
 C    -3.234103    -1.731949     3.511166
 H    -1.628474    -1.050700     2.272793
 H    -4.225028    -1.424750     3.857807
 H    -2.591161    -1.823815     4.390609
 H    -3.325508    -2.716742     3.049013
 C     2.523643     0.659725    -3.185694
 H     1.631404    -1.055806    -2.272101
 H     3.513534     1.051415    -3.440193
 H     2.039082     1.372273    -2.518206
 H     1.935524     0.596057    -4.105910
Ni     0.000063    -2.066191     0.000597
 C    -1.384841    -3.417328     0.001539
 H    -2.016663    -3.251037    -0.881898
 H    -1.056450    -4.459945     0.002301
 H    -2.016841    -3.249791     0.884613
 C     1.385048    -3.417255     0.001330
 H     2.016675    -3.251022    -0.882262
 H     2.017231    -3.249599     0.884250
 H     1.056715    -4.459890     0.002255

   98
A1-toluene: E=-3326.13121885 hartree
 N    -1.217248    -0.639464     0.089003
 N     1.077676     0.636733     0.064405
 C     2.354751     1.290568     0.067679
 C    -2.465978    -1.351340     0.061389
 C    -2.336824     1.629719    -0.181085
 C    -2.358696     4.108284    -0.358830
 C    -0.262040     2.795383    -0.143430
 C     2.985437     1.560542    -1.157062
 C     0.021605     1.369672    -0.029298
 C    -2.951225    -1.784962    -1.179315
 C    -4.397771    -2.173466     1.194327
 H    -4.960430    -2.344812     2.103480
 C    -3.144727    -1.565049     1.267717
 C    -2.544553    -1.153127     2.600134
 C    -4.207351    -2.390027    -1.197928
 H    -4.621592    -2.729993    -2.138897
 C    -1.271617     0.648052    -0.033875
 C     2.923416     1.626939     1.307101
 C    -3.714101     1.587527    -0.264771
 H    -4.257227     0.653551    -0.230159
 C     0.493696     3.949814    -0.169493
 H     1.572215     3.924618    -0.099301
 C     4.145433     2.297820     1.293326
 H     4.608562     2.580481     2.230091
 C    -0.178530     5.185973    -0.291656
 H     0.410410     6.093808    -0.312689
 C    -1.677000     2.888655    -0.233911
 C     4.777057     2.608872     0.096030
 H    -5.909549    -3.031682    -0.061595
 C    -2.141539    -1.602842    -2.450837
 C    -2.056765    -2.900933    -3.262590
 H    -1.123776    -1.336188    -2.152758
 C    -2.692631    -0.456962    -3.313092
 C    -3.204826     0.120008     3.151162
 C    -3.772425     4.031694    -0.441131
 H    -4.353594     4.940571    -0.539198
 C     4.207011     2.233310    -1.112621
 H     4.717817     2.466752    -2.038444
 C     2.220904     1.292970     2.612888
 C     3.188579     0.752673     3.672535
 H     1.487977     0.508377     2.399943
 C    -1.554822     5.276216    -0.386435
 H    -2.024700     6.247631    -0.481368
 C    -4.932067    -2.566863    -0.025943
 C     2.372335     1.160959    -2.489661
 C    -4.413531     2.807676    -0.396522
 H    -5.493450     2.777466    -0.461838
 C     3.377492     0.417999    -3.381430
 H     2.878875     0.061153    -4.284836
 H     3.819980    -0.438590    -2.869346
 H     4.191404     1.075817    -3.691983
 H     5.723513     3.134880     0.106040
 C     1.447411     2.502800     3.160586
 H     0.950641     2.239199     4.096858
 H     0.690011     2.848490     2.456804
 H     2.128415     3.333776     3.358129
 H     2.628518     0.412034     4.545477
 H     3.883070     1.524759     4.008569
 H     3.776899    -0.084651     3.291890
 H    -2.743213     0.403129     4.099698
 H    -4.269904    -0.046134     3.329203
 H    -3.106286     0.956399     2.458451
 H    -2.698244     0.488352    -2.768936
 H    -3.717432    -0.670288    -3.626306
 H    -2.083014    -0.333253    -4.210991
 H    -3.036137    -3.200545    -3.640841
 H    -1.662015    -3.720572    -2.659532
 H    -1.399761    -2.758216    -4.123190
 C    -2.617736    -2.287095     3.630414
 H    -1.487319    -0.932955     2.428966
 H    -3.651041    -2.518588     3.896658
 H    -2.099528    -1.991532     4.545005
 H    -2.154679    -3.199552     3.250700
 C     1.802714     2.376336    -3.237779
 H     1.538802     0.481927    -2.287346
 H     2.594290     3.096650    -3.456829
 H     1.035007     2.884616    -2.654649
 H     1.361255     2.059910    -4.185287
Ni     0.567007    -1.331582     0.217621
 C    -0.153449    -3.085372     0.416480
 H    -0.758407    -3.293440    -0.467094
 H     0.633261    -3.823644     0.531896
 H    -0.796061    -3.060369     1.298580
 C     2.514582    -1.959376    -0.568201
 C     2.621672    -1.850599     0.831755
 C     2.616423    -3.219287    -1.183959
 C     2.847555    -3.014008     1.592754
 H     2.537166    -1.071597    -1.185504
 C     2.849357    -4.360566    -0.435073
 H     2.545408    -3.288043    -2.262964
 H     2.958755    -2.937120     2.666873
 C     2.968710    -4.235585     0.967675
 H     2.746528    -0.882701     1.296379
 C     2.969898    -5.710021    -1.082575
 H     3.164140    -5.123034     1.558585
 H     3.013029    -5.626081    -2.167982
 H     2.111615    -6.335761    -0.822538
 H     3.865617    -6.229481    -0.735807

   98
A1red-toluene: E=-3326.28622753 hartree
 N    -1.210281    -0.670666     0.067392
 N     1.093344     0.600080     0.046482
 C     2.351511     1.257699     0.040384
 C    -2.455263    -1.357561     0.056706
 C    -2.327118     1.640806    -0.137373
 C    -2.355285     4.126810    -0.292951
 C    -0.264137     2.785528    -0.135487
 C     2.991853     1.521625    -1.185894
 C    -0.001109     1.348406    -0.036992
 C    -3.002869    -1.757429    -1.173296
 C    -4.378769    -2.189030     1.228405
 H    -4.914833    -2.374051     2.151877
 C    -3.113944    -1.603393     1.272928
 C    -2.463913    -1.232545     2.593017
 C    -4.269980    -2.339943    -1.171069
 H    -4.721184    -2.641729    -2.109155
 C    -1.248236     0.660409    -0.031148
 C     2.938947     1.627281     1.266239
 C    -3.706198     1.609848    -0.185289
 H    -4.256114     0.679086    -0.145007
 C     0.493999     3.937829    -0.173114
 H     1.574673     3.909635    -0.129125
 C     4.159125     2.301753     1.239020
 H     4.620975     2.606563     2.170600
 C    -0.171821     5.186138    -0.272229
 H     0.429746     6.086955    -0.301673
 C    -1.680497     2.908601    -0.194967
 C     4.788865     2.595290     0.036274
 H    -5.950348    -2.984132     0.000229
 C    -2.235863    -1.552857    -2.466314
 C    -2.206581    -2.824794    -3.321795
 H    -1.207303    -1.312924    -2.187816
 C    -2.791319    -0.369559    -3.272757
 C    -3.039489     0.072772     3.161723
 C    -3.775421     4.061055    -0.340494
 H    -4.356257     4.972862    -0.417215
 C     4.211087     2.198761    -1.162508
 H     4.713059     2.423713    -2.096280
 C     2.243994     1.330111     2.584167
 C     3.204860     0.761114     3.635649
 H     1.477139     0.578158     2.380655
 C    -1.545947     5.295643    -0.332006
 H    -2.010968     6.271764    -0.407609
 C    -4.962373    -2.539072     0.016908
 C     2.362872     1.112220    -2.506897
 C    -4.409962     2.836975    -0.287906
 H    -5.492472     2.803779    -0.324728
 C     3.357424     0.383287    -3.420715
 H     2.844024     0.014080    -4.311653
 H     3.823060    -0.465452    -2.915350
 H     4.155828     1.050980    -3.753241
 H     5.733582     3.125945     0.033916
 C     1.528011     2.574364     3.131771
 H     1.021178     2.336319     4.070493
 H     0.786057     2.946964     2.425956
 H     2.245991     3.375901     3.325706
 H     2.647458     0.458203     4.525001
 H     3.942796     1.504186     3.946700
 H     3.746099    -0.108677     3.257081
 H    -2.539574     0.330157     4.099256
 H    -4.108643    -0.034104     3.364822
 H    -2.909350     0.900505     2.464599
 H    -2.757320     0.554523    -2.695122
 H    -3.831007    -0.551949    -3.558673
 H    -2.208399    -0.226504    -4.186486
 H    -3.204727    -3.093081    -3.676671
 H    -1.809699    -3.670745    -2.757185
 H    -1.574442    -2.669844    -4.199726
 C    -2.568244    -2.362896     3.623359
 H    -1.404315    -1.065901     2.384903
 H    -3.603878    -2.538645     3.924835
 H    -2.003740    -2.102033     4.521936
 H    -2.168517    -3.297705     3.225412
 C     1.755574     2.317814    -3.240134
 H     1.544989     0.425273    -2.275835
 H     2.529514     3.052504    -3.478495
 H     0.996041     2.809265    -2.632926
 H     1.292823     1.995890    -4.176534
Ni     0.569529    -1.344264     0.175468
 C    -0.162962    -3.110099     0.327403
 H    -0.756630    -3.308050    -0.567901
 H     0.615808    -3.859667     0.437965
 H    -0.824589    -3.123850     1.196541
 C     2.526581    -1.940231    -0.544214
 C     2.576707    -1.839421     0.861108
 C     2.665873    -3.202469    -1.158801
 C     2.779864    -3.010730     1.622838
 H     2.599329    -1.051987    -1.153989
 C     2.869018    -4.344188    -0.409803
 H     2.643905    -3.266536    -2.240838
 H     2.849352    -2.937896     2.701410
 C     2.929378    -4.227520     1.000404
 H     2.698333    -0.876329     1.333581
 C     3.017840    -5.692055    -1.058443
 H     3.101726    -5.118550     1.594026
 H     3.102116    -5.601498    -2.141649
 H     2.151870    -6.322861    -0.837600
 H     3.902084    -6.213093    -0.683452

   83
A1: E=-3054.39795224 hartree, G_corr=0.632667 hartree, no imaginary frequencies
 N    -1.208379    -0.561509     0.169755
 N     1.391378    -0.524526     0.088470
 C     2.804221    -0.695551     0.134933
 C    -2.638289    -0.678156     0.165455
 C    -1.145177     1.915498    -0.405224
 C    -0.009928     4.059605    -0.939570
 C     1.237084     1.966316    -0.462226
 C     3.403377    -1.403102    -0.917771
 C     0.824628     0.609702    -0.136204
 C    -3.279056    -0.929141    -1.055901
 C    -4.716206    -0.581109     1.333455
 H    -5.283811    -0.462867     2.247404
 C    -3.323857    -0.533940     1.380190
 C    -2.578474    -0.316192     2.683907
 C    -4.673119    -0.967510    -1.044944
 H    -5.205149    -1.149320    -1.970523
 C    -0.659579     0.581944    -0.099942
 C     3.518194    -0.228074     1.253653
 C    -2.384838     2.512522    -0.515579
 H    -3.298860     1.955324    -0.363753
 C     2.443398     2.608719    -0.648140
 H     3.385693     2.088196    -0.543103
 C     4.891542    -0.461787     1.267504
 H     5.480974    -0.119731     2.107284
 C     2.422507     3.981225    -0.983182
 H     3.365544     4.491136    -1.131615
 C     0.026758     2.696408    -0.613190
 C     5.518164    -1.134428     0.223671
 H    -6.467921    -0.811010     0.117334
 C    -2.508217    -1.164453    -2.341977
 C    -2.873357    -2.519278    -2.965175
 H    -1.444075    -1.194710    -2.098827
 C    -2.728768    -0.026060    -3.348814
 C    -2.519448     1.175113     3.051139
 C    -1.297735     4.644228    -1.044798
 H    -1.390426     5.694978    -1.290714
 C     4.781421    -1.604527    -0.854888
 H     5.282101    -2.133594    -1.654985
 C     2.796871     0.435327     2.414858
 C     1.998761    -0.607081     3.216655
 H     2.079991     1.150930     2.003320
 C     1.245731     4.693284    -1.125391
 H     1.281902     5.745186    -1.381611
 C    -5.385543    -0.782374     0.132307
 C     2.569751    -1.859384    -2.100309
 C    -2.435952     3.886719    -0.835493
 H    -3.405032     4.360756    -0.921767
 C     3.079432    -3.153556    -2.737729
 H     2.376102    -3.490391    -3.501533
 H     3.189253    -3.947836    -1.996901
 H     4.044817    -3.007399    -3.226424
 H     6.587717    -1.299976     0.258383
 C     3.726306     1.220403     3.341916
 H     3.133453     1.751322     4.088483
 H     4.316780     1.954719     2.790599
 H     4.412271     0.559880     3.876533
 H     1.453114    -0.126304     4.031193
 H     2.666869    -1.357952     3.643187
 H     1.266727    -1.121136     2.584043
 H    -1.957707     1.313038     3.977518
 H    -3.526083     1.572304     3.201005
 H    -2.039735     1.764275     2.268454
 H    -2.428828     0.937625    -2.934985
 H    -3.781537     0.040718    -3.632346
 H    -2.146356    -0.206832    -4.254830
 H    -3.922457    -2.545531    -3.266570
 H    -2.703917    -3.337482    -2.263117
 H    -2.265701    -2.696946    -3.854969
 C    -3.171117    -1.133349     3.836985
 H    -1.551243    -0.660091     2.534165
 H    -4.167205    -0.779841     4.110389
 H    -2.536221    -1.039158     4.720158
 H    -3.246470    -2.190902     3.577898
 C     2.460578    -0.738502    -3.147667
 H     1.553074    -2.050117    -1.731280
 H     3.446888    -0.502288    -3.553085
 H     2.047597     0.175439    -2.717076
 H     1.816956    -1.051054    -3.972777
Ni     0.038629    -1.902694     0.480097
 C    -1.192302    -3.262735     0.884904
 H    -1.873347    -3.460259     0.056603
 H    -0.515172    -4.118173     1.040953
 H    -1.759739    -3.057562     1.793072

   83
A1red: E=-3054.56765728 hartree, G_corr=0.625631 hartree, no imaginary frequencies
 N    -1.317695    -0.439196    -0.144742
 N     1.295021    -0.544634    -0.197334
 C     2.706180    -0.690132    -0.290552
 C    -2.727974    -0.533332    -0.194653
 C    -1.089775     1.916858     0.842275
 C     0.182590     3.870086     1.700681
 C     1.275212     1.837001     0.764846
 C     3.417804    -0.018897    -1.302320
 C     0.762754     0.578832     0.236827
 C    -3.465187     0.225872    -1.124116
 C    -4.725194    -1.615109     0.586923
 H    -5.220897    -2.328520     1.232837
 C    -3.340538    -1.473951     0.650905
 C    -2.484592    -2.269044     1.615786
 C    -4.847585     0.048122    -1.149401
 H    -5.443510     0.619109    -1.849456
 C    -0.693351     0.625254     0.272137
 C     3.337266    -1.564081     0.611020
 C    -2.284197     2.526960     1.160938
 H    -3.234631     2.045558     0.973282
 C     2.521871     2.380455     1.001959
 H     3.429272     1.845194     0.757441
 C     4.718553    -1.725129     0.510618
 H     5.230684    -2.387374     1.196865
 C     2.598635     3.671051     1.580852
 H     3.579450     4.093901     1.762150
 C     0.124706     2.597990     1.119645
 C     5.445650    -1.049137    -0.460285
 H    -6.552470    -0.973143    -0.338874
 C    -2.765460     1.147148    -2.109482
 C    -2.131585     0.327921    -3.245518
 H    -1.953290     1.649893    -1.581739
 C    -3.673028     2.241574    -2.673320
 C    -2.151131    -1.441279     2.867467
 C    -1.063004     4.477192     2.008984
 H    -1.083458     5.464031     2.456618
 C     4.797054    -0.212548    -1.361022
 H     5.373233     0.293754    -2.124744
 C     2.516190    -2.272535     1.670998
 C     3.129669    -3.594073     2.135422
 H     1.543184    -2.497692     1.215589
 C     1.480255     4.404744     1.922850
 H     1.589958     5.387952     2.364902
 C    -5.476158    -0.854820    -0.299983
 C     2.689554     0.824740    -2.334074
 C    -2.246522     3.815590     1.746194
 H    -3.184661     4.296352     1.995113
 C     2.104197    -0.079329    -3.432283
 H     1.534774     0.514395    -4.151498
 H     1.436139    -0.831515    -3.007128
 H     2.904743    -0.595734    -3.967706
 H     6.519107    -1.182133    -0.523384
 C     2.251699    -1.347759     2.870213
 H     1.608156    -1.845115     3.600138
 H     1.764416    -0.422743     2.561050
 H     3.192096    -1.087203     3.362603
 H     2.431573    -4.111434     2.797010
 H     4.053567    -3.434251     2.697183
 H     3.351450    -4.250082     1.291332
 H    -1.474202    -1.996116     3.522053
 H    -3.062069    -1.216194     3.428039
 H    -1.672994    -0.496686     2.605803
 H    -4.154909     2.814121    -1.877607
 H    -4.452706     1.827763    -3.317666
 H    -3.081303     2.931168    -3.278888
 H    -2.903752    -0.195674    -3.814508
 H    -1.437201    -0.415552    -2.852303
 H    -1.586360     0.984830    -3.928232
 C    -3.091938    -3.616769     2.004728
 H    -1.538368    -2.469765     1.095572
 H    -3.990281    -3.492842     2.615020
 H    -2.372905    -4.188757     2.595214
 H    -3.354561    -4.203648     1.122556
 C     3.557356     1.927116    -2.943854
 H     1.850945     1.314368    -1.836499
 H     4.359483     1.516205    -3.561823
 H     4.007269     2.554402    -2.171240
 H     2.944699     2.563298    -3.586151
Ni    -0.005318    -1.855088    -0.767955
 C    -0.910779    -3.215290    -1.858891
 H    -1.478492    -2.778840    -2.686885
 H    -0.225828    -3.961088    -2.281284
 H    -1.632924    -3.752681    -1.228572

   89
I-1n-pr: E=-3133.07499211 hartree, G_corr=0.682693 hartree, no imaginary frequencies
 N    -1.315947    -0.526171    -0.061145
 N     1.318126    -0.450332    -0.046611
 C     2.749934    -0.484500     0.012734
 C    -2.748849    -0.602273    -0.022830
 C    -1.261251     2.012147    -0.029761
 C    -0.141479     4.226541     0.075976
 C     1.119035     2.087966     0.017986
 C     3.488967    -0.412021    -1.177632
 C     0.718708     0.688438    -0.039857
 C    -3.452036    -0.647444    -1.233604
 C    -4.771011    -0.609800     1.244842
 H    -5.293267    -0.613654     2.193507
 C    -3.376570    -0.626424     1.230077
 C    -2.577825    -0.674270     2.521146
 C    -4.845001    -0.631596    -1.163216
 H    -5.423926    -0.652854    -2.077836
 C    -0.771024     0.643144    -0.057339
 C     3.348543    -0.605954     1.277795
 C    -2.505731     2.610559    -0.026805
 H    -3.415933     2.027666    -0.057839
 C     2.319720     2.764154     0.089420
 H     3.265584     2.240800     0.102345
 C     4.741333    -0.593267     1.331656
 H     5.238668    -0.675557     2.289484
 C     2.289618     4.175021     0.148735
 H     3.229163     4.709211     0.203767
 C    -0.095626     2.825614     0.017256
 C     5.500746    -0.479522     0.173783
 H    -6.580855    -0.572918     0.094885
 C    -2.729994    -0.706016    -2.568102
 C    -3.313458    -1.789141    -3.483778
 H    -1.687973    -0.972699    -2.367831
 C    -2.734952     0.659795    -3.271568
 C    -2.593784     0.677875     3.250046
 C    -1.433215     4.811400     0.071036
 H    -1.532833     5.889256     0.109454
 C     4.879980    -0.404428    -1.065454
 H     5.483540    -0.339750    -1.962122
 C     2.504993    -0.726134     2.536610
 C     3.076612    -1.746633     3.527131
 H     1.514061    -1.079233     2.231405
 C     1.108374     4.893508     0.140243
 H     1.136510     5.975376     0.187797
 C    -5.498684    -0.593393     0.061814
 C     2.819181    -0.332607    -2.539295
 C    -2.566531     4.020117     0.020464
 H    -3.538945     4.495164     0.020304
 C     3.407377    -1.350278    -3.526466
 H     2.836532    -1.337358    -4.456903
 H     3.388245    -2.365490    -3.125599
 H     4.443491    -1.109297    -3.771296
 H     6.581619    -0.466311     0.237296
 C     2.314825     0.636097     3.222316
 H     1.690753     0.525584     4.111787
 H     1.840501     1.360268     2.559723
 H     3.279450     1.045128     3.531310
 H     2.375517    -1.895005     4.350556
 H     4.018889    -1.401869     3.957216
 H     3.257730    -2.712539     3.051622
 H    -2.000524     0.620473     4.165395
 H    -3.614753     0.952889     3.524817
 H    -2.186646     1.475550     2.627637
 H    -2.256830     1.427483    -2.661766
 H    -3.758974     0.981449    -3.475332
 H    -2.202954     0.597519    -4.223433
 H    -4.335238    -1.549954    -3.784873
 H    -3.326533    -2.762109    -2.989191
 H    -2.712729    -1.871328    -4.391769
 C    -3.070805    -1.793578     3.447041
 H    -1.539654    -0.898758     2.261087
 H    -4.086025    -1.601236     3.799386
 H    -2.423768    -1.863520     4.323919
 H    -3.068348    -2.759378     2.938605
 C     2.906809     1.083026    -3.130250
 H     1.760688    -0.570711    -2.404020
 H     3.950378     1.373491    -3.272276
 H     2.436267     1.820802    -2.480518
 H     2.410919     1.115603    -4.102624
Ni     0.001910    -1.979531    -0.084344
 C    -1.400632    -3.272082    -0.088108
 C     1.272368    -3.327892    -0.924596
 C     1.355863    -3.413604     0.446306
 H     1.985833    -2.726924    -1.474168
 H     0.678863    -4.023031    -1.503550
 H     2.140190    -2.885824     0.974019
 H     0.828418    -4.179245     0.999842
 H    -1.066371    -4.307499    -0.133550
 H    -2.037139    -3.040195    -0.944591
 H    -1.957491    -3.092351     0.835322

   89
(I-1n_pr)red: E=-3133.23732262 hartree, G_corr=0.679870 hartree, no imaginary frequencies
 N    -1.331615    -0.538816    -0.030202
 N     1.291152    -0.485272    -0.021424
 C     2.706718    -0.508287     0.074782
 C    -2.744188    -0.586672     0.108213
 C    -1.244144     2.009445    -0.394373
 C    -0.108216     4.209489    -0.669415
 C     1.115773     2.060640    -0.388320
 C     3.478610    -0.708071    -1.084639
 C     0.678158     0.675076    -0.208556
 C    -3.525787    -1.018275    -0.975063
 C    -4.709542    -0.277521     1.452504
 H    -5.182676     0.015430     2.381097
 C    -3.322305    -0.206622     1.335404
 C    -2.451833     0.272975     2.486237
 C    -4.910217    -1.073714    -0.809928
 H    -5.534638    -1.401721    -1.631828
 C    -0.750270     0.646824    -0.213187
 C     3.306615    -0.349436     1.339587
 C    -2.478861     2.620745    -0.475797
 H    -3.398789     2.055828    -0.405780
 C     2.324025     2.722346    -0.455377
 H     3.265793     2.195850    -0.373762
 C     4.699089    -0.347479     1.412468
 H     5.182382    -0.215971     2.373289
 C     2.317537     4.129276    -0.632441
 H     3.269565     4.643902    -0.684895
 C    -0.079705     2.823924    -0.496370
 C     5.476871    -0.510045     0.272917
 H    -6.575871    -0.756733     0.505499
 C    -2.871082    -1.355812    -2.301310
 C    -3.554135    -2.514859    -3.031239
 H    -1.843077    -1.652746    -2.079440
 C    -2.800288    -0.111948    -3.201745
 C    -3.186134     1.208867     3.448479
 C    -1.395317     4.808852    -0.750498
 H    -1.484576     5.880564    -0.884723
 C     4.868186    -0.697396    -0.961156
 H     5.482394    -0.836592    -1.842929
 C     2.460615    -0.158137     2.587232
 C     2.952632    -1.007566     3.765341
 H     1.446754    -0.480693     2.339100
 C     1.152977     4.862304    -0.738059
 H     1.197967     5.936972    -0.871160
 C    -5.499103    -0.709477     0.392788
 C     2.819305    -0.894783    -2.439910
 C    -2.528335     4.026489    -0.656148
 H    -3.500656     4.500440    -0.720202
 C     3.437447    -2.051804    -3.234799
 H     2.868304    -2.219775    -4.151959
 H     3.441585    -2.980011    -2.659507
 H     4.468429    -1.832827    -3.522726
 H     6.557738    -0.500613     0.348494
 C     2.388082     1.321108     2.995783
 H     1.754612     1.437485     3.878941
 H     1.977607     1.935639     2.195252
 H     3.384222     1.700968     3.238463
 H     2.251306    -0.927270     4.599080
 H     3.928614    -0.670432     4.122618
 H     3.040851    -2.061454     3.493719
 H    -2.477220     1.624856     4.167819
 H    -3.958267     0.684503     4.017434
 H    -3.656912     2.037358     2.914987
 H    -2.255235     0.697302    -2.714622
 H    -3.805050     0.249322    -3.437157
 H    -2.294352    -0.350230    -4.141049
 H    -4.556052    -2.243452    -3.372988
 H    -3.642025    -3.392311    -2.387169
 H    -2.972997    -2.792977    -3.913567
 C    -1.830556    -0.907553     3.248875
 H    -1.627608     0.842873     2.052887
 H    -2.609472    -1.535778     3.688292
 H    -1.188890    -0.540948     4.054428
 H    -1.223858    -1.527222     2.585774
 C     2.863665     0.399213    -3.267486
 H     1.768503    -1.130950    -2.255268
 H     3.898441     0.699841    -3.453173
 H     2.359508     1.217341    -2.753664
 H     2.375194     0.246941    -4.233270
Ni    -0.035931    -1.953272     0.183769
 C    -1.440274    -3.268582     0.330924
 C     1.264910    -3.421087    -0.279568
 C     1.259716    -3.203121     1.088055
 H     2.037878    -2.973193    -0.890732
 H     0.712945    -4.237776    -0.726153
 H     2.030587    -2.588653     1.535094
 H     0.703903    -3.841195     1.762356
 H    -2.175221    -2.919480     1.058064
 H    -1.080029    -4.258914     0.616737
 H    -1.916131    -3.329217    -0.651077

   89
I-2n-pr: E=-3133.09135344 hartree, G_corr=0.687666 hartree, no imaginary frequencies
 N    -1.275918    -0.359829     0.034176
 N     1.326227    -0.237237     0.120596
 C     2.748921    -0.349141     0.127768
 C    -2.692682    -0.558377     0.000863
 C    -1.273386     2.181378    -0.161490
 C    -0.184464     4.411648    -0.268549
 C     1.104125     2.299813    -0.053937
 C     3.463039    -0.157688    -1.067797
 C     0.722182     0.897614     0.023490
 C    -3.244947    -1.088842    -1.173684
 C    -4.826127    -0.501596     1.067417
 H    -5.451101    -0.285148     1.923268
 C    -3.455525    -0.257708     1.141802
 C    -2.801774     0.265344     2.410304
 C    -4.621122    -1.311311    -1.193989
 H    -5.084260    -1.715670    -2.084344
 C    -0.763605     0.825865    -0.028847
 C     3.359712    -0.729255     1.331562
 C    -2.522863     2.756738    -0.275248
 H    -3.424267     2.159446    -0.277081
 C     2.294692     2.996589    -0.035386
 H     3.246815     2.490644     0.048223
 C     4.745013    -0.885442     1.331598
 H     5.251346    -1.169342     2.244742
 C     2.244928     4.405286    -0.130885
 H     3.175837     4.957114    -0.115044
 C    -0.119986     3.014382    -0.165104
 C     5.481677    -0.681013     0.172691
 H    -6.471966    -1.198085    -0.117602
 C    -2.364438    -1.352850    -2.379817
 C    -2.860495    -2.505678    -3.254748
 H    -1.375329    -1.630370    -1.996526
 C    -2.183976    -0.075655    -3.216768
 C    -3.773451     1.000445     3.335122
 C    -1.481851     4.972833    -0.382622
 H    -1.595163     6.046936    -0.465760
 C     4.845383    -0.328494    -1.012184
 H     5.433711    -0.189292    -1.909070
 C     2.521860    -0.908133     2.582993
 C     3.091330    -1.946058     3.551457
 H     1.533827    -1.262542     2.260179
 C     1.055299     5.100189    -0.246391
 H     1.068907     6.180739    -0.320462
 C    -5.404320    -1.019664    -0.085629
 C     2.742973     0.148642    -2.370559
 C    -2.602247     4.162312    -0.388046
 H    -3.579680     4.618386    -0.478211
 C     2.043081    -1.112605    -2.905260
 H     1.495246    -0.883250    -3.821813
 H     1.330999    -1.513549    -2.178661
 H     2.776079    -1.891181    -3.126606
 H     6.557469    -0.803776     0.188602
 C     2.302080     0.439089     3.290660
 H     1.653056     0.309396     4.159478
 H     1.841345     1.171670     2.625856
 H     3.255250     0.848444     3.632570
 H     2.380702    -2.124232     4.360652
 H     4.023249    -1.603279     4.005934
 H     3.286927    -2.895605     3.049381
 H    -3.220378     1.447968     4.162732
 H    -4.513295     0.322143     3.765759
 H    -4.303347     1.796420     2.807985
 H    -1.765101     0.739295    -2.624542
 H    -3.144846     0.258594    -3.614206
 H    -1.512819    -0.266160    -4.057202
 H    -3.793979    -2.254306    -3.762539
 H    -3.026526    -3.411972    -2.668855
 H    -2.119875    -2.726023    -4.025876
 C    -2.093561    -0.872708     3.161949
 H    -2.036725     0.988853     2.117946
 H    -2.814808    -1.630717     3.474811
 H    -1.591026    -0.485643     4.050937
 H    -1.345231    -1.355453     2.529210
 C     3.654218     0.749612    -3.441685
 H     1.968098     0.890242    -2.162089
 H     4.394482     0.027205    -3.792418
 H     4.182593     1.629515    -3.069516
 H     3.056228     1.050198    -4.303617
Ni     0.046013    -1.711614     0.201562
 C    -0.970977    -3.301217     0.325359
 H     1.168062    -2.854777     0.345746
 C     0.415213    -3.797972     0.315641
 C     0.881948    -4.585764    -0.905858
 H     0.448115    -5.585803    -0.870417
 H     1.967740    -4.680617    -0.931379
 H     0.554198    -4.102537    -1.827229
 H    -1.525913    -3.357436     1.257345
 H    -1.578115    -3.503950    -0.552044
 H     0.727720    -4.251493     1.257446

   89
(I-2n-pr)red: E=-3133.24776592 hartree, G_corr=0.682220 hartree, no imaginary frequencies
 N    -1.286498    -0.360184     0.172407
 N     1.327040    -0.310548     0.104656
 C     2.736579    -0.427287     0.079679
 C    -2.693360    -0.511510     0.086250
 C    -1.213260     2.199032    -0.126102
 C    -0.086623     4.398379    -0.434671
 C     1.146434     2.250100    -0.181297
 C     3.339283    -0.979679    -1.065341
 C     0.715039     0.865673     0.005544
 C    -3.321064    -0.436006    -1.171989
 C    -4.802337    -0.933264     1.159506
 H    -5.385511    -1.125288     2.051675
 C    -3.422044    -0.762142     1.261081
 C    -2.705412    -0.790437     2.596461
 C    -4.703999    -0.605612    -1.223299
 H    -5.214320    -0.545740    -2.176366
 C    -0.713944     0.837055     0.033678
 C     3.495836    -0.052187     1.204524
 C    -2.450325     2.808107    -0.178637
 H    -3.367205     2.240718    -0.088407
 C     2.351678     2.909639    -0.303696
 H     3.295230     2.381670    -0.261453
 C     4.879407    -0.214105     1.144809
 H     5.487770     0.073474     1.992901
 C     2.338850     4.316221    -0.489647
 H     3.288569     4.829375    -0.584577
 C    -0.052298     3.014995    -0.253480
 C     5.492530    -0.745505     0.015879
 H    -6.515389    -0.981364    -0.133636
 C    -2.499993    -0.218121    -2.431491
 C    -1.870741    -1.540976    -2.895812
 H    -1.679520     0.454860    -2.177242
 C    -3.286619     0.437513    -3.567715
 C    -2.585066     0.629121     3.174096
 C    -1.376394     4.996893    -0.484328
 H    -1.469937     6.067788    -0.622520
 C     4.725253    -1.131159    -1.076043
 H     5.211611    -1.550288    -1.948064
 C     2.800454     0.456655     2.455317
 C     2.180100    -0.718292     3.229926
 H     1.979514     1.102675     2.138155
 C     1.172193     5.050434    -0.553163
 H     1.212827     6.124153    -0.695271
 C    -5.441230    -0.852137    -0.070895
 C     2.477802    -1.351384    -2.256705
 C    -2.505914     4.214189    -0.357866
 H    -3.479991     4.687362    -0.398146
 C     3.074543    -2.461255    -3.123334
 H     2.349702    -2.768956    -3.880385
 H     3.339500    -3.337329    -2.527765
 H     3.971718    -2.124409    -3.648976
 H     6.569461    -0.863332    -0.009653
 C     3.706028     1.286068     3.366640
 H     3.116614     1.710378     4.182175
 H     4.175090     2.108062     2.821491
 H     4.495725     0.677974     3.815375
 H     1.635380    -0.354618     4.104916
 H     2.958280    -1.407015     3.568943
 H     1.480352    -1.270469     2.597893
 H    -2.021051     0.613283     4.110540
 H    -3.575605     1.044798     3.377755
 H    -2.074239     1.295417     2.478144
 H    -3.759220     1.365617    -3.239272
 H    -4.064464    -0.223041    -3.959401
 H    -2.611272     0.671861    -4.393472
 H    -2.646301    -2.268171    -3.150042
 H    -1.244773    -1.964897    -2.107679
 H    -1.247160    -1.377960    -3.778516
 C    -3.347861    -1.736674     3.612602
 H    -1.689682    -1.143965     2.397349
 H    -4.329236    -1.380050     3.935653
 H    -2.718350    -1.807264     4.502668
 H    -3.471945    -2.740357     3.199878
 C     2.163457    -0.110686    -3.108602
 H     1.523208    -1.710287    -1.855011
 H     3.082668     0.303711    -3.530864
 H     1.682764     0.665879    -2.513531
 H     1.495309    -0.373481    -3.932820
Ni     0.007563    -1.716888     0.304929
 C    -1.031320    -3.282061     0.533360
 H     1.122813    -2.873792     0.419275
 C     0.352867    -3.795899     0.468238
 C     0.735436    -4.644427    -0.742444
 H     0.272790    -5.629044    -0.655264
 H     1.815849    -4.775990    -0.818774
 H     0.379128    -4.180242    -1.663287
 H    -1.538545    -3.340604     1.492935
 H    -1.681610    -3.516814    -0.306335
 H     0.704094    -4.231907     1.405364

   89
I-2i-pr: E=-3133.09259951 hartree, G_corr=0.685902 hartree, no imaginary frequencies.
 N     1.213465    -0.275618     0.171853
 N    -1.386751    -0.421111     0.039843
 C    -2.786185    -0.678844    -0.034609
 C     2.641649    -0.312966     0.095205
 C     0.965522     2.251119    -0.028435
 C    -0.326948     4.354787    -0.304910
 C    -1.409896     2.124836    -0.157637
 C    -3.613925    -0.369214     1.058409
 C    -0.898240     0.771364     0.003314
 C     3.363768    -0.533896     1.278485
 C     4.645660    -0.283155    -1.202582
 H     5.152585    -0.198306    -2.156165
 C     3.253650    -0.186220    -1.162359
 C     2.472141     0.012378    -2.450587
 C     4.750664    -0.617236     1.180244
 H     5.340297    -0.781339     2.072634
 C     0.585692     0.851375     0.072683
 C    -3.254839    -1.316006    -1.193558
 C     2.152709     2.954359    -0.003215
 H     3.105474     2.455461     0.106074
 C    -2.658975     2.692955    -0.301697
 H    -3.558990     2.093302    -0.299624
 C    -4.617363    -1.600960    -1.267171
 H    -5.017263    -2.081231    -2.150442
 C    -2.741659     4.095490    -0.450426
 H    -3.719293     4.545867    -0.564258
 C    -0.259695     2.960407    -0.167959
 C    -5.466413    -1.278691    -0.216719
 H     6.466697    -0.563596    -0.107066
 C     2.644915    -0.617369     2.611496
 C     3.308678    -1.584257     3.594989
 H     1.633164    -0.985594     2.411057
 C     2.500449     0.779627     3.238585
 C     2.899661     1.293165    -3.181534
 C     0.909862     5.048078    -0.279436
 H     0.921195     6.126732    -0.377325
 C    -4.966830    -0.680867     0.935037
 H    -5.640312    -0.458822     1.751811
 C    -2.291278    -1.634195    -2.320697
 C    -2.705285    -2.850370    -3.150149
 H    -1.323688    -1.866321    -1.852659
 C    -1.624178     4.909464    -0.449499
 H    -1.739122     5.981046    -0.559087
 C     5.387661    -0.493188    -0.049230
 C    -3.029377     0.197811     2.340640
 C     2.099665     4.360257    -0.128046
 H     3.028562     4.915303    -0.108377
 C    -2.286918    -0.905029     3.115151
 H    -1.836971    -0.496640     4.022573
 H    -1.488135    -1.345159     2.510365
 H    -2.976640    -1.702311     3.400209
 H    -6.522962    -1.504984    -0.288901
 C    -2.068179    -0.408473    -3.221868
 H    -1.329884    -0.635386    -3.994326
 H    -1.712643     0.451680    -2.652509
 H    -3.001375    -0.123852    -3.712849
 H    -1.911695    -3.101337    -3.856550
 H    -3.607973    -2.652330    -3.731923
 H    -2.891497    -3.720901    -2.518152
 H     2.294744     1.427407    -4.080685
 H     3.946322     1.238831    -3.488079
 H     2.775742     2.174247    -2.551205
 H     1.974129     1.465830     2.573318
 H     3.483541     1.205656     3.451927
 H     1.943713     0.717887     4.176321
 H     4.281899    -1.216482     3.926509
 H     3.454086    -2.571098     3.150878
 H     2.683254    -1.694981     4.482837
 C     2.615920    -1.203053    -3.378820
 H     1.413720     0.109476    -2.206213
 H     3.658535    -1.352933    -3.667231
 H     2.032898    -1.048035    -4.289300
 H     2.265589    -2.115519    -2.896401
 C    -4.065719     0.882621     3.232848
 H    -2.293263     0.957963     2.069551
 H    -4.785129     0.168380     3.639259
 H    -4.616673     1.651423     2.687138
 H    -3.564200     1.358208     4.077486
Ni     0.030642    -1.758668     0.283423
 C     1.156767    -3.250805     0.630858
 H    -1.027920    -2.988708     0.381754
 C    -0.211258    -3.816643     0.623426
 H    -0.581385    -4.175081     1.582117
 C     2.138547    -3.670294    -0.430705
 H     1.600056    -3.144737     1.618748
 H    -0.414893    -4.525432    -0.178207
 H     1.658729    -3.776004    -1.405676
 H     2.586385    -4.638198    -0.176823
 H     2.953079    -2.949767    -0.517369

   89
(I-2i-pr)red: E=-3133.24802604 hartree, G_corr=0.679917 hartree, no imaginary frequencies
 N     1.232297    -0.312753     0.186344
 N    -1.380170    -0.462913     0.108568
 C    -2.773338    -0.696183     0.059096
 C     2.647511    -0.329613     0.096758
 C     0.966005     2.219297    -0.219471
 C    -0.318874     4.306711    -0.660506
 C    -1.388126     2.082600    -0.331692
 C    -3.603861    -0.277191     1.116852
 C    -0.857500     0.748165    -0.055701
 C     3.410834    -0.265812     1.274940
 C     4.644645    -0.384892    -1.237123
 H     5.134600    -0.447805    -2.201703
 C     3.251917    -0.430116    -1.170343
 C     2.415474    -0.604450    -2.426370
 C     4.799967    -0.229981     1.159449
 H     5.409793    -0.166489     2.052640
 C     0.569309     0.830110    -0.008842
 C    -3.285788    -1.412314    -1.038880
 C     2.152107     2.923181    -0.268569
 H     3.108348     2.435032    -0.133913
 C    -2.636586     2.637869    -0.522194
 H    -3.537450     2.039671    -0.480265
 C    -4.653679    -1.679154    -1.076868
 H    -5.070091    -2.224342    -1.914761
 C    -2.727606     4.030269    -0.778296
 H    -3.710839     4.461476    -0.925516
 C    -0.250409     2.934835    -0.412426
 C    -5.491764    -1.248987    -0.055952
 H     6.495013    -0.232202    -0.159204
 C     2.724357    -0.211011     2.626292
 C     3.436434    -1.057613     3.685824
 H     1.721277    -0.621918     2.484419
 C     2.562870     1.239100     3.107079
 C     2.273310     0.707973    -3.211685
 C     0.920492     5.003749    -0.704557
 H     0.933671     6.071121    -0.891992
 C    -4.966782    -0.558413     1.030296
 H    -5.628739    -0.239226     1.825221
 C    -2.349707    -1.832235    -2.156172
 C    -2.820661    -3.070763    -2.919463
 H    -1.388022    -2.071389    -1.685818
 C    -1.620209     4.850751    -0.844717
 H    -1.739546     5.910183    -1.039987
 C     5.414447    -0.270454    -0.086535
 C    -3.004778     0.404677     2.334456
 C     2.103244     4.319707    -0.510556
 H     3.038523     4.865734    -0.547836
 C    -2.317599    -0.634546     3.236373
 H    -1.841648    -0.145379     4.090141
 H    -1.547844    -1.177016     2.682568
 H    -3.046268    -1.356431     3.614328
 H    -6.554159    -1.457490    -0.102287
 C    -2.092427    -0.662621    -3.120208
 H    -1.362918    -0.949898    -3.882127
 H    -1.706558     0.208117    -2.589713
 H    -3.018360    -0.372493    -3.623789
 H    -2.047857    -3.386914    -3.623874
 H    -3.726088    -2.870374    -3.498082
 H    -3.028154    -3.902789    -2.242727
 H     1.659633     0.548780    -4.102195
 H     3.253677     1.069235    -3.534550
 H     1.807529     1.486750    -2.609571
 H     1.994801     1.831204     2.389241
 H     3.540716     1.710585     3.238179
 H     2.039046     1.266285     4.066234
 H     4.416231    -0.646726     3.941756
 H     3.580933    -2.084171     3.342292
 H     2.842825    -1.082191     4.602766
 C     2.969827    -1.703753    -3.341565
 H     1.417435    -0.908863    -2.102334
 H     3.931312    -1.417358    -3.774790
 H     2.277479    -1.879747    -4.168466
 H     3.107602    -2.641541    -2.802012
 C    -4.012762     1.231483     3.133197
 H    -2.229489     1.088996     1.985220
 H    -4.767179     0.601045     3.610965
 H    -4.525610     1.956643     2.497536
 H    -3.495108     1.778591     3.923986
Ni     0.043008    -1.746167     0.445906
 C     1.183962    -3.195783     0.886352
 H    -1.014301    -2.957098     0.682574
 C    -0.187021    -3.758657     0.972578
 H    -0.523226    -4.037981     1.970208
 C     2.122791    -3.719710    -0.172511
 H     1.666722    -3.033553     1.849353
 H    -0.412663    -4.542348     0.248726
 H     1.613404    -3.844479    -1.131234
 H     2.544120    -4.693390     0.109023
 H     2.958150    -3.032843    -0.318420

   95
I-3n-pr: E=-3211.74048509 hartree, G_corr=0.737787 hartree, no imaginary frequencies
 N    -1.243190    -0.000266    -0.080899
 N     1.355385    -0.483490    -0.034359
 C     2.743734    -0.816179     0.072934
 C    -2.658951     0.221321    -0.143620
 C    -0.648173     2.467885     0.001182
 C     0.902911     4.385514     0.290005
 C     1.681131     2.027920     0.223310
 C     3.585391    -0.693768    -1.041134
 C     1.000673     0.750673     0.048410
 C    -3.270051     0.191710    -1.406193
 C    -4.741866     0.676205     0.931724
 H    -5.325270     0.846589     1.828398
 C    -3.373384     0.425373     1.044808
 C    -2.712905     0.363270     2.411010
 C    -4.638355     0.447755    -1.463536
 H    -5.142625     0.442826    -2.421238
 C    -0.461922     1.024419    -0.032119
 C     3.189498    -1.293435     1.316709
 C    -1.729906     3.321373    -0.081792
 H    -2.736461     2.950220    -0.215552
 C     2.986388     2.426525     0.427118
 H     3.796120     1.712491     0.483065
 C     4.544805    -1.585321     1.448800
 H     4.924681    -1.945233     2.396096
 C     3.250512     3.807988     0.559817
 H     4.273167     4.124775     0.718564
 C     0.655070     3.009740     0.171503
 C     5.414639    -1.424335     0.376133
 H    -6.428663     0.902445    -0.372090
 C    -2.456939    -0.090092    -2.656301
 C    -3.202498    -0.982118    -3.653813
 H    -1.559817    -0.632798    -2.341394
 C    -1.997717     1.213490    -3.327844
 C    -2.719104     1.731775     3.108105
 C    -0.228065     5.236306     0.203233
 H    -0.098181     6.308897     0.282905
 C     4.935138    -0.999267    -0.854710
 H     5.617706    -0.909727    -1.690953
 C     2.210620    -1.455107     2.465220
 C     2.507347    -2.681821     3.331015
 H     1.217721    -1.602053     2.018788
 C     2.255060     4.764495     0.487432
 H     2.507808     5.813008     0.586704
 C    -5.366550     0.701602    -0.307201
 C     3.073385    -0.288485    -2.412166
 C    -1.493291     4.710039     0.017266
 H    -2.338058     5.383373    -0.048572
 C     3.385590    -1.374039    -3.453740
 H     2.936812    -1.112600    -4.414311
 H     3.004133    -2.349336    -3.146192
 H     4.462469    -1.472249    -3.604102
 H     6.466580    -1.651353     0.496117
 C     2.142946    -0.182935     3.323935
 H     1.402216    -0.300345     4.117965
 H     1.874324     0.692443     2.730514
 H     3.112726     0.012424     3.787262
 H     1.710066    -2.819137     4.063999
 H     3.442177    -2.566180     3.883046
 H     2.579137    -3.587548     2.726077
 H    -2.222156     1.662845     4.078173
 H    -3.742702     2.073320     3.277409
 H    -2.205253     2.486595     2.512331
 H    -1.402583     1.827869    -2.650652
 H    -2.860384     1.804328    -3.644282
 H    -1.393278     0.992998    -4.210594
 H    -4.069107    -0.473563    -4.080726
 H    -3.548747    -1.903335    -3.181135
 H    -2.539554    -1.247113    -4.479889
 C    -3.381316    -0.693958     3.301961
 H    -1.671125     0.066071     2.270793
 H    -4.418235    -0.427912     3.516244
 H    -2.852043    -0.770363     4.254053
 H    -3.379531    -1.676156     2.826193
 C     3.646762     1.060968    -2.869001
 H     1.987333    -0.186170    -2.351502
 H     4.736171     1.015528    -2.934823
 H     3.381396     1.864005    -2.181490
 H     3.260818     1.315782    -3.858231
Ni    -0.258481    -1.720275    -0.121902
 C    -1.931842    -2.654837     0.043637
 H    -2.507546    -2.329961    -0.828134
 C    -2.063479    -4.147735     0.264653
 H    -2.311331    -2.107944     0.915093
 C     0.394109    -3.046101    -1.487363
 C     0.880229    -3.401293    -0.243596
 H     0.990900    -2.444993    -2.163667
 H    -0.457473    -3.546305    -1.929268
 H     1.879804    -3.110418     0.055219
 H     0.419516    -4.195065     0.326903
 H    -1.542512    -4.446817     1.178785
 H    -1.619885    -4.717250    -0.557236
 C    -3.543613    -4.539329     0.387624
 H    -4.018051    -4.012838     1.218815
 H    -3.648354    -5.612683     0.560106
 H    -4.088826    -4.284537    -0.523990

   95
(I-3n-pr)red: E=-3211.90104995 hartree, G_corr=0.732037 hartree, no imaginary frequencies
 N     1.252748    -0.061725     0.107720
 N    -1.332694    -0.529824     0.091373
 C    -2.715206    -0.833147    -0.013652
 C     2.650849     0.185770     0.037718
 C     0.656498     2.443185     0.053944
 C    -0.894109     4.389771    -0.063724
 C    -1.665626     2.024760     0.007758
 C    -3.506400    -0.923330     1.145482
 C    -0.961380     0.742327     0.077923
 C     3.393290     0.292385     1.225058
 C     4.614134     0.630229    -1.273757
 H     5.099069     0.749604    -2.235738
 C     3.257038     0.313832    -1.223984
 C     2.458955     0.112741    -2.499254
 C     4.747911     0.610302     1.128362
 H     5.337305     0.715340     2.031653
 C     0.443866     0.998241     0.094392
 C    -3.260358    -1.048704    -1.295316
 C     1.744758     3.292489     0.044041
 H     2.759349     2.917885     0.075546
 C    -2.979999     2.435304    -0.068960
 H    -3.796925     1.726080    -0.081562
 C    -4.626528    -1.304837    -1.396862
 H    -5.069083    -1.464176    -2.372797
 C    -3.253697     3.825188    -0.134600
 H    -4.288282     4.142064    -0.191433
 C    -0.646314     3.016902     0.003129
 C    -5.430550    -1.358700    -0.264460
 H     6.404832     1.049134    -0.164887
 C     2.728964     0.083479     2.572665
 C     3.552113    -0.833226     3.484629
 H     1.771900    -0.406161     2.379014
 C     2.435623     1.421687     3.267395
 C     2.205899     1.442161    -3.224251
 C     0.247535     5.237718    -0.067718
 H     0.121554     6.313086    -0.115756
 C    -4.869986    -1.180028     0.992962
 H    -5.502180    -1.239141     1.871295
 C    -2.378180    -0.979293    -2.529517
 C    -2.699865    -2.078250    -3.548228
 H    -1.349560    -1.128613    -2.190160
 C    -2.259083     4.781786    -0.130299
 H    -2.516364     5.833309    -0.182742
 C     5.353115     0.794147    -0.108732
 C    -2.908457    -0.720758     2.526847
 C     1.513381     4.690236    -0.014431
 H     2.372173     5.351005    -0.020613
 C    -3.324006    -1.830550     3.501887
 H    -2.794071    -1.713244     4.449964
 H    -3.100069    -2.822408     3.103699
 H    -4.394813    -1.791617     3.715312
 H    -6.492156    -1.552441    -0.362318
 C    -2.446640     0.404274    -3.193873
 H    -1.782640     0.440089    -4.061519
 H    -2.149468     1.192287    -2.502508
 H    -3.463988     0.616970    -3.533385
 H    -1.967548    -2.057274    -4.358559
 H    -3.687067    -1.938273    -3.995206
 H    -2.674684    -3.069197    -3.089970
 H     1.607974     1.275752    -4.124104
 H     3.150281     1.904256    -3.524581
 H     1.673586     2.145615    -2.583318
 H     1.794666     2.054603     2.652759
 H     3.363958     1.966157     3.461133
 H     1.935564     1.251698     4.224460
 H     4.500005    -0.370648     3.770465
 H     3.774794    -1.781780     2.991798
 H     2.998039    -1.043301     4.402704
 C     3.131896    -0.899966    -3.434677
 H     1.489503    -0.298026    -2.210239
 H     4.095291    -0.532665    -3.796615
 H     2.498126    -1.084301    -4.305596
 H     3.302596    -1.851232    -2.926552
 C    -3.274389     0.654578     3.105663
 H    -1.822196    -0.752749     2.415363
 H    -4.358882     0.753117     3.204243
 H    -2.916753     1.462459     2.467838
 H    -2.831053     0.777647     4.097106
Ni     0.267869    -1.731605     0.110089
 C     1.960810    -2.688659     0.098484
 H     2.349416    -2.460257     1.099398
 C     2.128223    -4.169303    -0.203517
 H     2.559826    -2.115174    -0.613099
 C    -0.684681    -3.251235     1.006174
 C    -0.816704    -3.363633    -0.368486
 H    -1.479398    -2.804793     1.589697
 H     0.040461    -3.834438     1.558523
 H    -1.723335    -3.016230    -0.847713
 H    -0.203553    -4.044841    -0.940400
 H     1.846142    -4.376188    -1.241198
 H     1.482664    -4.791713     0.424581
 C     3.582565    -4.612031     0.005172
 H     4.258348    -4.032420    -0.628821
 H     3.716165    -5.671069    -0.232668
 H     3.888169    -4.455061     1.043046

   95
I-3i-pr: E=-3211.74085289 hartree, G_corr=0.739569 hartree, no imaginary frequencies
 N     1.301082    -0.329240    -0.002457
 N    -1.369812    -0.408042     0.037755
 C    -2.804724    -0.478720     0.028170
 C     2.733463    -0.247109    -0.095304
 C     1.064107     2.204570     0.007590
 C    -0.196405     4.340647     0.173865
 C    -1.301720     2.119308     0.227451
 C    -3.477540    -0.721742     1.234123
 C    -0.814405     0.750444     0.117517
 C     3.492078    -0.050939     1.069531
 C     4.699370    -0.221385    -1.459596
 H     5.177451    -0.292250    -2.428316
 C     3.315540    -0.357888    -1.367053
 C     2.458373    -0.582960    -2.597800
 C     4.873508     0.078010     0.920961
 H     5.487640     0.234627     1.799527
 C     0.670748     0.796082     0.038267
 C    -3.481986    -0.317859    -1.192735
 C     2.253079     2.893184    -0.127399
 H     3.197715     2.381322    -0.242820
 C    -2.540440     2.709958     0.375756
 H    -3.445664     2.122731     0.443409
 C    -4.875154    -0.389100    -1.170098
 H    -5.424491    -0.262361    -2.094853
 C    -2.605774     4.119833     0.428862
 H    -3.574703     4.587714     0.546404
 C    -0.145060     2.938380     0.141848
 C    -5.566617    -0.619727     0.010893
 H     6.547104     0.112321    -0.420195
 C     2.871124    -0.002325     2.455449
 C     3.523666    -1.032246     3.390165
 H     1.813393    -0.256357     2.360160
 C     2.963664     1.398225     3.079165
 C     2.167027     0.742383    -3.319176
 C     1.042433     5.017408     0.044164
 H     1.066279     6.100216     0.059769
 C    -4.869943    -0.788127     1.199499
 H    -5.413849    -0.969401     2.118420
 C    -2.759872    -0.066141    -2.505175
 C    -3.149420    -1.101717    -3.569929
 H    -1.687196    -0.158668    -2.325571
 C    -1.482040     4.918672     0.326197
 H    -1.583420     5.996680     0.361072
 C     5.473472     0.005022    -0.328577
 C    -2.737502    -0.906024     2.544524
 C     2.216987     4.305473    -0.107860
 H     3.149227     4.845373    -0.212200
 C    -2.926605    -2.333549     3.077266
 H    -2.337484    -2.483973     3.984655
 H    -2.618092    -3.073338     2.335872
 H    -3.974452    -2.521161     3.320701
 H    -6.648198    -0.670238     0.004477
 C    -3.022694     1.355507    -3.025847
 H    -2.477390     1.522656    -3.957299
 H    -2.709961     2.110452    -2.304359
 H    -4.086549     1.500101    -3.227157
 H    -2.555858    -0.949373    -4.474001
 H    -4.201661    -1.005093    -3.844532
 H    -2.985910    -2.121158    -3.217851
 H     1.528620     0.568562    -4.188592
 H     3.096098     1.201260    -3.665553
 H     1.665927     1.455690    -2.663148
 H     2.457228     2.145877     2.469544
 H     4.007696     1.700784     3.188175
 H     2.508280     1.397567     4.071851
 H     4.562061    -0.767229     3.597875
 H     3.519671    -2.033896     2.957136
 H     2.992673    -1.063931     4.343911
 C     3.070045    -1.601195    -3.565232
 H     1.505055    -0.987081    -2.251982
 H     3.985491    -1.222521    -4.024371
 H     2.364686    -1.815008    -4.370920
 H     3.307809    -2.538280    -3.058862
 C    -3.160031     0.137852     3.587249
 H    -1.672964    -0.756779     2.353778
 H    -4.218291     0.038134     3.837436
 H    -2.993267     1.151836     3.218834
 H    -2.585199     0.006496     4.506501
Ni    -0.025459    -1.922697    -0.025823
 C     1.098331    -3.398324     0.506983
 C     0.594301    -2.989994     1.864735
 H     0.636183    -4.312210     0.144104
 C     2.579254    -3.419281     0.252044
 C    -1.324763    -3.193297    -0.871406
 C    -0.360412    -2.796656    -1.798206
 H    -2.299614    -2.721716    -0.853558
 H    -1.277530    -4.168534    -0.402661
 H    -0.574877    -2.010596    -2.511287
 H     0.462526    -3.449078    -2.061280
 H    -0.000833    -3.761551     2.351531
 H    -0.125721    -2.112261     1.802938
 H     1.382601    -2.632343     2.523655
 H     2.797541    -3.543727    -0.809628
 H     3.013098    -4.282765     0.771899
 H     3.090311    -2.528936     0.608058

   95
(I-3i-pr)red: E=-3211.89575973 hartree, G_corr=0.734999 hartree, no imaginary frequencies.
 C    -2.173115     4.331392    -0.007769
 C    -2.207416     2.915711     0.066911
 C    -1.024395     2.215341    -0.060988
 C     0.177214     2.960408    -0.231901
 C     0.230414     4.353325    -0.323365
 C    -1.007481     5.042303    -0.205350
 C     1.321478     2.118273    -0.287278
 C     0.813064     0.757487    -0.109861
 C    -0.613503     0.807981    -0.039389
 C     2.556531     2.700797    -0.484487
 C     2.629392     4.112040    -0.601572
 C     1.517573     4.924978    -0.517437
 N     1.379995    -0.434901     0.007014
Ni    -0.008640    -1.872207     0.175293
 C     0.593778    -2.907055     1.751285
 C     1.391361    -3.237503     0.654703
 N    -1.273752    -0.348335     0.053011
 C    -2.689073    -0.233529     0.160529
 C    -3.471608    -0.017831    -0.987270
 C    -4.846430     0.158045    -0.823355
 C    -5.432551     0.108131     0.433485
 C    -4.647737    -0.141329     1.553797
 C    -3.271041    -0.319395     1.439160
 C    -2.871889    -0.002055    -2.382427
 C    -2.975988     1.377569    -3.047802
 C    -2.397715    -0.589374     2.649575
 C    -3.106680    -1.403375     3.734991
 C     2.795777    -0.516774    -0.049340
 C     3.393332    -0.927323    -1.257120
 C     4.783698    -0.972801    -1.328448
 C     5.566658    -0.635711    -0.229620
 C     4.961075    -0.278210     0.966685
 C     3.571105    -0.222413     1.085785
 C     2.517906    -1.288525    -2.440702
 C     2.200002    -0.052120    -3.295630
 C     2.936084     0.120119     2.421437
 C     3.272327     1.547093     2.875604
 C    -1.837296     0.715247     3.237082
 C    -3.534792    -1.061422    -3.275909
 C     3.354341    -0.892099     3.498769
 C     3.100917    -2.410370    -3.302907
 C    -1.208347    -3.341942    -0.307298
 C    -2.674502    -3.327327     0.071230
 C    -0.952871    -3.328320    -1.810054
 H    -5.115515    -0.199966     2.528774
 H    -5.466639     0.333351    -1.695155
 H    -3.153764     2.414392     0.215335
 H     3.461065     2.110336    -0.544922
 H     5.576804    -0.042835     1.827427
 H     3.601942     4.564474    -0.755100
 H    -6.501492     0.249865     0.540676
 H    -1.812995    -0.247595    -2.284804
 H    -1.031967     6.124221    -0.263999
 H     5.262632    -1.276826    -2.251148
 H     1.854027     0.055182     2.296375
 H     1.622922     6.000531    -0.600296
 H    -3.108065     4.870373     0.090104
 H     2.373320    -2.710996    -4.060320
 H     3.350112    -3.286148    -2.699872
 H     4.004636    -2.090726    -3.827767
 H     6.647237    -0.669066    -0.302725
 H     2.788894     1.761669     3.831986
 H     2.935093     2.284575     2.147587
 H     4.350640     1.667739     3.009502
 H     2.820242    -0.695151     4.431784
 H     4.425197    -0.822193     3.705403
 H     3.141449    -1.916224     3.187348
 H    -1.174656     0.498312     4.079322
 H    -2.648932     1.353434     3.596623
 H    -1.272752     1.274996     2.491824
 H    -2.462389     2.141955    -2.466259
 H    -4.022365     1.676241    -3.154814
 H    -2.531670     1.346957    -4.045931
 H    -4.580465    -0.808982    -3.467853
 H    -3.507756    -2.049381    -2.815001
 H    -3.022752    -1.116478    -4.239826
 H    -1.546986    -1.174547     2.289124
 H    -3.904241    -0.830808     4.215185
 H    -2.392487    -1.682092     4.513312
 H    -3.544491    -2.317274     3.327853
 H     1.570929    -1.645297    -2.024636
 H     3.115520     0.358683    -3.729581
 H     1.727994     0.729593    -2.700149
 H     1.523225    -0.317489    -4.112103
 H    -0.765607    -4.243453     0.121693
 H     2.368913    -2.789118     0.532518
 H     1.232491    -4.164162     0.116272
 H     0.928641    -2.167499     2.469756
 H    -0.194222    -3.565657     2.095733
 H     0.099064    -3.509917    -2.044947
 H    -1.243294    -2.379891    -2.266352
 H    -1.537805    -4.114950    -2.308695
 H    -2.810478    -3.234268     1.150609
 H    -3.136478    -4.275645    -0.235421
 H    -3.232107    -2.524425    -0.405326

   89
I-4: E=-3133.07372988 hartree, G_corr=0.684027 hartree, no imaginary frequenices
 N     1.248024    -0.323602    -0.063907
 N    -1.372831    -0.461948    -0.064726
 C    -2.787926    -0.662705    -0.002345
 C     2.677680    -0.342581     0.023603
 C     0.994985     2.202130     0.133161
 C    -0.309391     4.299816     0.384161
 C    -1.384650     2.074974     0.132927
 C    -3.301399    -1.215049     1.178964
 C    -0.866786     0.724110    -0.012601
 C     3.256448    -0.488132     1.294036
 C     4.820500    -0.213528    -1.023425
 H     5.437033    -0.125312    -1.909018
 C     3.431907    -0.240793    -1.154854
 C     2.767633    -0.163109    -2.519085
 C     4.648516    -0.454876     1.368038
 H     5.133919    -0.551883     2.330798
 C     0.623340     0.801646    -0.008632
 C    -3.584536    -0.341586    -1.112941
 C     2.182639     2.899554     0.222191
 H     3.139617     2.398837     0.174268
 C    -2.639987     2.641793     0.226251
 H    -3.537893     2.041783     0.172444
 C    -4.955683    -0.559128    -0.990379
 H    -5.607602    -0.326089    -1.821469
 C    -2.729239     4.040930     0.394005
 H    -3.711067     4.490602     0.465929
 C    -0.235196     2.909319     0.214190
 C    -5.499748    -1.077482     0.179577
 H     6.502361    -0.273280     0.305237
 C     2.398564    -0.658316     2.537116
 C     2.956345    -1.725882     3.485649
 H     1.408349    -0.991373     2.210090
 C     2.209874     0.672374     3.282352
 C     2.763595     1.271917    -3.067602
 C     0.927087     4.989762     0.460836
 H     0.932620     6.065583     0.587496
 C    -4.680037    -1.409850     1.249722
 H    -5.115925    -1.826964     2.147830
 C    -2.953906     0.144138    -2.406501
 C    -2.262668    -1.028877    -3.120667
 H    -2.181830     0.874799    -2.151744
 C    -1.612400     4.852766     0.468708
 H    -1.732633     5.921615     0.596314
 C     5.422918    -0.302496     0.224626
 C    -2.369306    -1.548979     2.326855
 C     2.123739     4.301355     0.382132
 H     3.052660     4.852646     0.448173
 C    -2.867678    -2.704732     3.195396
 H    -2.100672    -2.974238     3.924051
 H    -3.094657    -3.585868     2.592783
 H    -3.765058    -2.430563     3.754384
 H    -6.569148    -1.232368     0.251457
 C    -3.937862     0.847015    -3.342112
 H    -3.398539     1.258105    -4.197252
 H    -4.454470     1.666490    -2.838178
 H    -4.688423     0.155230    -3.730644
 H    -1.736913    -0.678540    -4.011626
 H    -2.999184    -1.775516    -3.424596
 H    -1.541719    -1.519846    -2.461842
 H     2.276659     1.300145    -4.044701
 H     3.785774     1.638444    -3.186991
 H     2.236004     1.955689    -2.402282
 H     1.739588     1.426217     2.650732
 H     3.174146     1.064719     3.613163
 H     1.581023     0.523906     4.162764
 H     3.897023    -1.406550     3.938201
 H     3.137392    -2.670427     2.968632
 H     2.247500    -1.906672     4.295924
 C     3.417253    -1.118909    -3.528204
 H     1.725531    -0.471376    -2.395786
 H     4.434142    -0.807354    -3.774489
 H     2.841215    -1.126154    -4.455485
 H     3.463584    -2.139814    -3.144508
 C    -2.076922    -0.309079     3.187562
 H    -1.418547    -1.866669     1.873733
 H    -2.990783     0.039179     3.674019
 H    -1.682159     0.516125     2.593063
 H    -1.346521    -0.549642     3.963428
Ni    -0.036724    -1.847048    -0.168761
 C     1.082724    -3.469814     0.346014
 H    -1.075687    -2.848476    -0.238067
 C     1.330351    -3.178854    -0.977911
 C     0.741886    -3.909443    -2.143233
 H     1.515888    -4.542409    -2.591042
 H     0.412157    -3.216770    -2.920610
 H    -0.097071    -4.537291    -1.846400
 H     1.729698    -3.069747     1.118644
 H     0.436386    -4.289649     0.630230
 H     2.172160    -2.529476    -1.196813

   89
(I-4)red: E=-3133.23667706 hartree, G_corr=0.677849 hartree, no imaginary frequencies
 N     1.253695    -0.351223     0.111986
 N    -1.360872    -0.501343     0.086156
 C    -2.770393    -0.636493     0.197068
 C     2.668056    -0.329711     0.213179
 C     0.994789     2.111672    -0.609654
 C    -0.298963     4.144028    -1.234016
 C    -1.362303     1.969857    -0.648004
 C    -3.436271    -0.050164     1.289481
 C    -0.825504     0.671487    -0.251748
 C     3.254098    -0.011944     1.453206
 C     4.839756    -0.581046    -0.786363
 H     5.463552    -0.808922    -1.642704
 C     3.451818    -0.648196    -0.911249
 C     2.804794    -1.038523    -2.228790
 C     4.645387     0.042021     1.529317
 H     5.118698     0.297779     2.469793
 C     0.603246     0.752009    -0.236176
 C    -3.457377    -1.378068    -0.777550
 C     2.180048     2.802420    -0.755006
 H     3.138352     2.331071    -0.579992
 C    -2.615302     2.512220    -0.846897
 H    -3.515029     1.928513    -0.706421
 C    -4.841279    -1.501109    -0.658417
 H    -5.394344    -2.065094    -1.399125
 C    -2.710790     3.871400    -1.240208
 H    -3.697423     4.291968    -1.394448
 C    -0.224799     2.803384    -0.851014
 C    -5.521215    -0.906835     0.396888
 H     6.513903    -0.173729     0.493958
 C     2.389132     0.286794     2.665013
 C     2.916073    -0.381257     3.940295
 H     1.397051    -0.120382     2.455539
 C     2.229304     1.799319     2.882590
 C     2.815283     0.126632    -3.229714
 C     0.939361     4.827427    -1.380295
 H     0.948528     5.870015    -1.676184
 C    -4.821105    -0.194097     1.363374
 H    -5.360950     0.251927     2.189030
 C    -2.687950    -1.993909    -1.928823
 C    -3.340012    -3.257955    -2.490939
 H    -1.708365    -2.273007    -1.526483
 C    -1.604091     4.673758    -1.430218
 H    -1.727285     5.708455    -1.728152
 C     5.434306    -0.226457     0.417622
 C    -2.648299     0.656930     2.378427
 C     2.126876     4.165055    -1.143476
 H     3.060734     4.702562    -1.257315
 C    -2.028712    -0.378263     3.331437
 H    -1.392128     0.114968     4.071014
 H    -1.422308    -1.099416     2.778356
 H    -2.812114    -0.926584     3.861180
 H    -6.597836    -1.005450     0.472027
 C    -2.451182    -0.961426    -3.042525
 H    -1.843985    -1.394337    -3.842155
 H    -1.935418    -0.079273    -2.661693
 H    -3.403000    -0.638646    -3.472872
 H    -2.679295    -3.716893    -3.230218
 H    -4.286413    -3.038799    -2.992296
 H    -3.532762    -3.989439    -1.703398
 H     2.333268    -0.172713    -4.163876
 H     3.841392     0.427705    -3.457651
 H     2.287466     0.994119    -2.834264
 H     1.790324     2.282565     2.010030
 H     3.200427     2.263331     3.075382
 H     1.583096     1.990932     3.743112
 H     3.868981     0.050320     4.255735
 H     3.064323    -1.454114     3.800175
 H     2.203810    -0.237771     4.756033
 C     3.458078    -2.279380    -2.850082
 H     1.760703    -1.277430    -2.012427
 H     4.485016    -2.076575    -3.162998
 H     2.899079    -2.590268    -3.735674
 H     3.481522    -3.115669    -2.148328
 C    -3.463237     1.693078     3.153817
 H    -1.824300     1.189736     1.900701
 H    -4.253518     1.227806     3.748287
 H    -3.923663     2.421055     2.482174
 H    -2.810150     2.231873     3.843795
Ni    -0.033387    -1.794200     0.494874
 C     1.142942    -3.051192     1.537910
 H    -1.085110    -2.760283     0.769024
 C     1.285245    -3.313494     0.184661
 C     0.663303    -4.473351    -0.534586
 H     1.423589    -5.242903    -0.714083
 H     0.273360    -4.174559    -1.510549
 H    -0.149303    -4.911749     0.044025
 H     1.857621    -2.409535     2.039928
 H     0.539382    -3.690258     2.170014
 H     2.106944    -2.827067    -0.330658

   89
TS-1n-pr: E=-3133.06945789 hartree, G_corr=0.684003 hartree, -72.9743 cm^(-1)
 N    -1.271413    -0.359739     0.057814
 N     1.350900    -0.330566     0.046614
 C     2.777907    -0.438139     0.046578
 C    -2.698003    -0.464048     0.045336
 C    -1.179743     2.145475    -0.385843
 C    -0.014515     4.292335    -0.836399
 C     1.202458     2.176109    -0.376688
 C     3.374253    -1.063027    -1.057208
 C     0.771355     0.811246    -0.116966
 C    -3.290921    -1.008774    -1.105776
 C    -4.825374    -0.209311     1.099172
 H    -5.429730     0.077203     1.950964
 C    -3.437860    -0.073686     1.171554
 C    -2.779708     0.413980     2.449722
 C    -4.679335    -1.115173    -1.128481
 H    -5.170346    -1.520677    -2.003410
 C    -0.717188     0.791382    -0.117643
 C     3.507052     0.033014     1.150510
 C    -2.409838     2.747610    -0.554760
 H    -3.331383     2.189314    -0.467141
 C     2.418148     2.813481    -0.520062
 H     3.353110     2.281330    -0.413114
 C     4.893034    -0.107607     1.097809
 H     5.494222     0.241520     1.926439
 C     2.416706     4.195135    -0.813046
 H     3.367571     4.700237    -0.923209
 C     0.001820     2.922778    -0.533116
 C     5.516341    -0.695934     0.003348
 H    -6.520378    -0.801162    -0.072127
 C    -2.426293    -1.425924    -2.279802
 C    -2.981714    -2.635261    -3.035087
 H    -1.449084    -1.711476    -1.870636
 C    -2.188841    -0.246979    -3.237647
 C    -3.371360     1.738818     2.947047
 C    -1.293750     4.885185    -0.989157
 H    -1.370708     5.940319    -1.221633
 C     4.763441    -1.177098    -1.059317
 H     5.260199    -1.648088    -1.897211
 C     2.802363     0.589011     2.376670
 C     2.199960    -0.561830     3.200165
 H     1.974547     1.217173     2.039163
 C     1.250000     4.921029    -0.967393
 H     1.301698     5.978837    -1.195107
 C    -5.441780    -0.711446    -0.038438
 C     2.512209    -1.561481    -2.199561
 C    -2.442383     4.127597    -0.853973
 H    -3.404822     4.605331    -0.984063
 C     3.120745    -2.749846    -2.945183
 H     2.396782    -3.146078    -3.659917
 H     3.399660    -3.550921    -2.258335
 H     4.008367    -2.457317    -3.510361
 H     6.595141    -0.788643    -0.014336
 C     3.697777     1.469471     3.249415
 H     3.102039     1.921185     4.044471
 H     4.157477     2.271804     2.668816
 H     4.492204     0.890290     3.724727
 H     1.651997    -0.169625     4.059781
 H     2.989399    -1.222018     3.565474
 H     1.513016    -1.160344     2.596615
 H    -2.837721     2.071009     3.839813
 H    -4.424741     1.629543     3.212308
 H    -3.290181     2.520358     2.190273
 H    -1.737095     0.604556    -2.726792
 H    -3.134710     0.085794    -3.671066
 H    -1.525644    -0.547984    -4.051361
 H    -3.905410    -2.389843    -3.563117
 H    -3.187429    -3.467803    -2.359744
 H    -2.258626    -2.968306    -3.782120
 C    -2.877436    -0.666758     3.538225
 H    -1.720941     0.583238     2.249180
 H    -3.920896    -0.860475     3.796106
 H    -2.357484    -0.343699     4.442612
 H    -2.436933    -1.607573     3.203269
 C     2.171329    -0.424743    -3.176676
 H     1.569409    -1.904159    -1.748537
 H     3.080754    -0.048862    -3.650879
 H     1.686343     0.413522    -2.673998
 H     1.501460    -0.786475    -3.959804
Ni     0.118911    -1.782486     0.294408
 C    -1.214665    -3.300110     0.450372
 H     1.256995    -2.644964     0.399877
 C    -0.332564    -3.441504     1.505994
 C     0.639577    -4.575102     1.667948
 H     0.171786    -5.329309     2.309836
 H     1.560496    -4.253923     2.153795
 H     0.880372    -5.039239     0.712051
 H    -2.156231    -2.781338     0.575632
 H    -1.133373    -3.960886    -0.406981
 H    -0.546334    -2.888909     2.419509

   89
(TS-1n-pr)red: E=-3133.22931950 hartree, G_corr=0.679069 hartree, -75.4115 cm^(-1)
 C    -2.463484     4.217257    -0.271669
 C    -2.424680     2.802882    -0.172796
 C    -1.196805     2.173890    -0.188947
 C    -0.027690     2.979810    -0.293687
 C    -0.044560     4.372180    -0.394777
 C    -1.325501     4.989808    -0.382507
 C     1.162408     2.197926    -0.273089
 C     0.714347     0.814051    -0.144411
 C    -0.713891     0.794248    -0.112241
 C     2.375203     2.848084    -0.371947
 C     2.378447     4.262025    -0.484160
 C     1.221063     5.013521    -0.493824
 N     1.329484    -0.361920    -0.035850
Ni     0.099347    -1.806305     0.095515
 C    -0.245163    -3.737479    -0.547156
 H    -0.375316    -3.542442    -1.610125
 N    -1.290563    -0.398211     0.008229
 C    -2.702598    -0.489889     0.096509
 C    -3.494157    -0.338437    -1.058597
 C    -4.877230    -0.458071    -0.924606
 C    -5.459722    -0.728626     0.308158
 C    -4.662631    -0.885887     1.434121
 C    -3.275535    -0.768927     1.350071
 C    -2.841920    -0.069098    -2.404130
 C    -3.795777     0.529560    -3.438249
 C    -2.386932    -0.892057     2.572884
 C    -2.930970    -1.860576     3.624418
 C     2.744094    -0.425773     0.070570
 C     3.479302    -0.931963    -1.013886
 C     4.867545    -0.994781    -0.898725
 C     5.506654    -0.567706     0.258310
 C     4.760802    -0.087713     1.328396
 C     3.369900    -0.014019     1.261945
 C     2.752827    -1.366501    -2.271122
 C     2.454654    -0.159611    -3.175001
 C     2.538292     0.431397     2.452270
 C     3.286174     1.357213     3.412381
 C    -2.121980     0.490603     3.190255
 C    -2.182090    -1.344849    -2.949225
 C     1.985655    -0.797550     3.192832
 C     3.483832    -2.460863    -3.050198
 C    -1.239317    -3.293633     0.315257
 H    -5.125199    -1.098651     2.389953
 H    -5.510243    -0.336438    -1.794182
 H    -3.348072     2.245852    -0.086977
 H     3.312121     2.307391    -0.363341
 H     5.269073     0.229465     2.230189
 H     3.333792     4.767444    -0.562133
 H    -6.536675    -0.817534     0.389144
 H    -2.044247     0.658841    -2.239802
 H    -1.405769     6.068080    -0.457130
 H     5.456329    -1.378844    -1.722429
 H     1.682265     0.989338     2.069934
 H     1.274378     6.092862    -0.576304
 H    -3.430876     4.705312    -0.259502
 H     2.852829    -2.817596    -3.867647
 H     3.727451    -3.310862    -2.409119
 H     4.412581    -2.092689    -3.493794
 H     6.586908    -0.615645     0.330155
 H     2.598269     1.729421     4.174808
 H     3.708783     2.216231     2.886692
 H     4.097354     0.838625     3.929914
 H     1.323403    -0.489423     4.005989
 H     2.802125    -1.387767     3.616973
 H     1.420253    -1.437748     2.511082
 H    -1.441549     0.403389     4.041135
 H    -3.055762     0.937552     3.541674
 H    -1.674920     1.168426     2.462498
 H    -4.284860     1.428735    -3.057285
 H    -4.570598    -0.182229    -3.734540
 H    -3.238423     0.800511    -4.337341
 H    -2.928304    -2.126400    -3.113005
 H    -1.436527    -1.716343    -2.244964
 H    -1.681004    -1.140565    -3.898739
 H    -1.423459    -1.277401     2.224720
 H    -3.836168    -1.475515     4.100821
 H    -2.187314    -2.009382     4.410628
 H    -3.166321    -2.832962     3.186394
 H     1.789651    -1.771527    -1.943789
 H     3.385206     0.296320    -3.523416
 H     1.883424     0.600739    -2.641550
 H     1.877362    -0.471193    -4.049587
 H     1.260214    -2.628067     0.292689
 H    -1.265694    -3.661693     1.336324
 H    -2.160828    -2.873444    -0.065063
 C     0.702045    -4.866498    -0.233286
 H     0.265714    -5.802134    -0.600728
 H     1.667632    -4.733386    -0.721796
 H     0.863196    -4.962886     0.840657

   89
TS-1i-pr: E=-3133.07265679 hartree, G_corr=0.685100 hartree, -55.9016 cm^(-1)
 N     1.231613    -0.302948     0.173120
 N    -1.384852    -0.421877     0.178849
 C    -2.795076    -0.650067     0.109714
 C     2.666524    -0.299133     0.147088
 C     0.999458     2.160142    -0.426039
 C    -0.278864     4.178708    -1.103302
 C    -1.378357     2.031084    -0.513761
 C    -3.645655    -0.100468     1.081713
 C    -0.875258     0.730334    -0.100044
 C     3.370993     0.054769     1.305296
 C     4.692614    -0.620192    -1.078949
 H     5.216399    -0.889899    -1.986768
 C     3.300092    -0.669896    -1.049726
 C     2.491211    -1.090846    -2.264117
 C     4.764139     0.086170     1.222418
 H     5.341119     0.361026     2.096991
 C     0.611557     0.801469    -0.073339
 C    -3.249132    -1.475405    -0.928877
 C     2.194542     2.833085    -0.583193
 H     3.145996     2.350626    -0.407387
 C    -2.623437     2.569967    -0.767522
 H    -3.527127     1.987160    -0.656256
 C    -4.619823    -1.713149    -1.010972
 H    -5.007898    -2.337686    -1.804770
 C    -2.696388     3.917737    -1.183161
 H    -3.671055     4.344728    -1.381038
 C    -0.221325     2.840935    -0.685472
 C    -5.492143    -1.158681    -0.083707
 H     6.500314    -0.198607    -0.002953
 C     2.667015     0.373721     2.611547
 C     3.128730    -0.574009     3.727902
 H     1.596303     0.215827     2.464441
 C     2.871484     1.837964     3.025429
 C     2.222961     0.095016    -3.205109
 C     0.964338     4.846123    -1.244611
 H     0.982548     5.882337    -1.559702
 C    -5.007635    -0.371302     0.954161
 H    -5.699602     0.033408     1.680415
 C    -2.260715    -2.046816    -1.925798
 C    -2.700481    -3.385955    -2.518552
 H    -1.326427    -2.225587    -1.372080
 C    -1.572525     4.706295    -1.346075
 H    -1.679092     5.735571    -1.666424
 C     5.418957    -0.233886     0.041545
 C    -3.091136     0.677138     2.263355
 C     2.151502     4.184717    -0.989891
 H     3.086132     4.717006    -1.110324
 C    -2.506968    -0.296492     3.300919
 H    -2.055837     0.255732     4.128325
 H    -1.743220    -0.937622     2.854581
 H    -3.293428    -0.938376     3.703515
 H    -6.555252    -1.349396    -0.162190
 C    -1.946160    -1.033415    -3.037942
 H    -1.184348    -1.431886    -3.711851
 H    -1.582474    -0.087318    -2.633697
 H    -2.844198    -0.823183    -3.622962
 H    -1.893742    -3.803970    -3.123901
 H    -3.570056    -3.271644    -3.169389
 H    -2.950987    -4.104129    -1.735855
 H     1.634763    -0.233033    -4.064726
 H     3.165560     0.506828    -3.572960
 H     1.679031     0.897305    -2.706454
 H     2.495660     2.524236     2.265456
 H     3.931314     2.051606     3.180871
 H     2.346458     2.041793     3.961061
 H     4.184610    -0.420725     3.959714
 H     2.998765    -1.619398     3.441382
 H     2.556041    -0.390533     4.639401
 C     3.152215    -2.236321    -3.038347
 H     1.520725    -1.443850    -1.899236
 H     4.061832    -1.902992    -3.541870
 H     2.471153    -2.604696    -3.808185
 H     3.414859    -3.067725    -2.382362
 C    -4.113631     1.611710     2.911745
 H    -2.271259     1.303998     1.905736
 H    -4.916913     1.054385     3.398088
 H    -4.559693     2.287517     2.179253
 H    -3.623337     2.214146     3.678417
Ni    -0.065121    -1.739861     0.646997
 C     1.382170    -3.168277     0.866509
 H    -1.141403    -2.614076     1.036833
 C     0.527946    -3.207412     1.954082
 H     0.730384    -2.617963     2.842416
 C     1.310876    -4.166998    -0.251052
 H     2.288527    -2.576119     0.933130
 H    -0.167847    -4.025183     2.085097
 H     0.377793    -4.730442    -0.223731
 H     2.144201    -4.871996    -0.164270
 H     1.403066    -3.687494    -1.226653

   89
(TS-1i-pr)red: E=-3133.23140265 hartree, G_corr=0.678556 hartree, -89.3061 cm^(-1)
 N     1.240513    -0.356212     0.141487
 N    -1.375123    -0.511406     0.121674
 C    -2.778230    -0.713909     0.063102
 C     2.659709    -0.317317     0.116297
 C     0.961122     2.168571    -0.308862
 C    -0.338797     4.237457    -0.788161
 C    -1.392481     2.013234    -0.409788
 C    -3.601164    -0.242507     1.101789
 C    -0.850555     0.691815    -0.100928
 C     3.359772    -0.144419     1.323201
 C     4.725410    -0.366197    -1.109453
 H     5.267159    -0.464860    -2.042423
 C     3.334171    -0.466338    -1.110175
 C     2.569118    -0.728722    -2.396313
 C     4.750989    -0.053829     1.275447
 H     5.307867     0.093929     2.193286
 C     0.574426     0.778098    -0.069686
 C    -3.304416    -1.420524    -1.032990
 C     2.142467     2.878520    -0.377464
 H     3.102729     2.399657    -0.238386
 C    -2.644813     2.556747    -0.609914
 H    -3.541316     1.953764    -0.555510
 C    -4.682245    -1.626883    -1.085640
 H    -5.110894    -2.166948    -1.920543
 C    -2.745306     3.942805    -0.893992
 H    -3.731835     4.363870    -1.048100
 C    -0.260051     2.871285    -0.511848
 C    -5.514384    -1.146300    -0.082239
 H     6.510902    -0.067516     0.045386
 C     2.611561    -0.035597     2.639246
 C     3.212579    -0.935929     3.724930
 H     1.588948    -0.372622     2.452084
 C     2.536277     1.421642     3.118751
 C     2.305435     0.560949    -3.189158
 C     0.895442     4.941266    -0.850031
 H     0.900603     6.004822    -1.058456
 C    -4.974345    -0.465439     1.001935
 H    -5.631256    -0.106324     1.784101
 C    -2.371530    -1.915144    -2.121153
 C    -2.907053    -3.129142    -2.881527
 H    -1.446005    -2.216943    -1.616370
 C    -1.643875     4.769416    -0.979676
 H    -1.770597     5.823825    -1.196103
 C     5.430481    -0.147419     0.067962
 C    -2.991787     0.431193     2.318467
 C     2.083663     4.269501    -0.646810
 H     3.015029     4.820936    -0.698269
 C    -2.477492    -0.634591     3.300179
 H    -1.969703    -0.164473     4.146596
 H    -1.774398    -1.306511     2.804074
 H    -3.308556    -1.231356     3.685049
 H    -6.584240    -1.308647    -0.141127
 C    -2.009160    -0.783553    -3.096552
 H    -1.286045    -1.136790    -3.836677
 H    -1.572719     0.067503    -2.573776
 H    -2.900021    -0.436842    -3.626939
 H    -2.137133    -3.511228    -3.555917
 H    -3.776839    -2.873423    -3.492521
 H    -3.194268    -3.932539    -2.199795
 H     1.761446     0.330775    -4.108880
 H     3.249628     1.039954    -3.462206
 H     1.718047     1.274693    -2.614472
 H     2.047691     2.055732     2.378180
 H     3.538608     1.820078     3.298125
 H     1.972213     1.485886     4.052805
 H     4.221285    -0.617825     3.999389
 H     3.266321    -1.975188     3.393491
 H     2.597217    -0.895345     4.626935
 C     3.276123    -1.748678    -3.297934
 H     1.598198    -1.139833    -2.106718
 H     4.189682    -1.333097    -3.730161
 H     2.621236    -2.027583    -4.126672
 H     3.547135    -2.654908    -2.752981
 C    -3.940326     1.406280     3.017860
 H    -2.127382     1.005690     1.982357
 H    -4.783855     0.889781     3.482719
 H    -4.335630     2.146356     2.318674
 H    -3.406271     1.937100     3.809123
Ni    -0.029829    -1.805112     0.520949
 C     1.454738    -3.151823     0.758832
 H    -1.111391    -2.735087     0.759753
 C     0.418698    -3.438068     1.641865
 H     0.427109    -3.037619     2.650670
 C     1.697010    -3.958732    -0.485005
 H     2.287116    -2.554282     1.111360
 H    -0.192579    -4.321470     1.506726
 H     0.798137    -4.499322    -0.786441
 H     2.495067    -4.690341    -0.314096
 H     2.013947    -3.325265    -1.313431

   95
TS-2n-pr: E=-3211.72284238 hartree, G_corr=0.736180 hartree, -27.4546 cm^(-1)
 N    -1.304329    -0.272685     0.156536
 N     1.317378    -0.269390     0.085518
 C     2.744335    -0.358761    -0.000236
 C    -2.736401    -0.361538     0.072265
 C    -1.200905     2.245567    -0.188033
 C    -0.040774     4.375585    -0.719297
 C     1.176311     2.244676    -0.326696
 C     3.283025    -0.901093    -1.181107
 C     0.746340     0.883769    -0.029176
 C    -3.295850    -0.627331    -1.188214
 C    -4.896561    -0.203052     1.076669
 H    -5.524489    -0.050989     1.946119
 C    -3.508845    -0.177010     1.224617
 C    -2.882009     0.030076     2.590110
 C    -4.686566    -0.648569    -1.279440
 H    -5.154690    -0.842082    -2.236138
 C    -0.738419     0.883892     0.029285
 C     3.549114     0.078505     1.064884
 C    -2.431537     2.864633    -0.273723
 H    -3.353133     2.317222    -0.133468
 C     2.382482     2.856657    -0.601536
 H     3.314265     2.308928    -0.580566
 C     4.932575    -0.016153     0.901003
 H     5.580747     0.309704     1.705493
 C     2.378866     4.233619    -0.917514
 H     3.324339     4.716900    -1.127403
 C    -0.020327     3.009049    -0.402559
 C     5.490446    -0.524433    -0.262209
 H    -6.560284    -0.435284    -0.256073
 C    -2.420188    -0.860438    -2.407244
 C    -2.941402    -1.995137    -3.295847
 H    -1.430118    -1.156035    -2.044231
 C    -2.246626     0.427122    -3.227901
 C    -3.128929     1.449420     3.122109
 C    -1.318560     4.987650    -0.780143
 H    -1.396015     6.043179    -1.010834
 C     4.669456    -0.970745    -1.290956
 H     5.113972    -1.374191    -2.191165
 C     2.990645     0.588213     2.382371
 C     3.418313    -0.332551     3.535825
 H     1.900692     0.574436     2.323154
 C     1.217155     4.980856    -0.969236
 H     1.265093     6.034433    -1.216540
 C    -5.481547    -0.423652    -0.162097
 C     2.371371    -1.331378    -2.314599
 C    -2.465141     4.246955    -0.560996
 H    -3.427648     4.738151    -0.622151
 C     2.949397    -2.474374    -3.151270
 H     2.195037    -2.839565    -3.850486
 H     3.271224    -3.308310    -2.524944
 H     3.806241    -2.142676    -3.741343
 H     6.566814    -0.582572    -0.365572
 C     3.424897     2.029678     2.685695
 H     3.005937     2.349808     3.642005
 H     3.089351     2.726099     1.918056
 H     4.512400     2.100081     2.757768
 H     2.942404    -0.019058     4.467258
 H     4.499784    -0.290063     3.680183
 H     3.147902    -1.370173     3.343044
 H    -2.661066     1.572531     4.101311
 H    -4.198877     1.639636     3.233688
 H    -2.719624     2.204869     2.450104
 H    -1.805486     1.227815    -2.634043
 H    -3.213505     0.777363    -3.596335
 H    -1.599723     0.242743    -4.088301
 H    -3.884632    -1.728990    -3.776627
 H    -3.100826    -2.911687    -2.724659
 H    -2.218826    -2.204785    -4.087152
 C    -3.390184    -1.017498     3.590145
 H    -1.803870    -0.104265     2.485118
 H    -4.458651    -0.895516     3.778633
 H    -2.870229    -0.911846     4.544718
 H    -3.231690    -2.031181     3.216874
 C     2.008580    -0.139940    -3.216240
 H     1.436763    -1.684723    -1.860866
 H     2.905760     0.259375    -3.694189
 H     1.541161     0.668325    -2.653140
 H     1.315068    -0.455814    -3.998634
Ni    -0.060886    -1.694363     0.220474
 C    -1.247136    -3.162031     0.196361
 C     0.035790    -3.811700    -0.123152
 H    -1.675531    -3.335407     1.179207
 C     0.977961    -3.238910     3.027276
 C     0.247967    -2.135614     3.161073
 H     2.039854    -3.204348     2.814888
 H     0.536890    -4.223799     3.129654
 H     0.687156    -1.148254     3.091818
 H    -0.808020    -2.182891     3.392366
 H     0.382745    -4.500682     0.647353
 H     0.911444    -3.000158     0.001674
 C     0.201218    -4.368740    -1.532491
 H     1.236988    -4.633044    -1.742680
 H    -0.410720    -5.266110    -1.632952
 H    -0.131507    -3.645337    -2.278153
 H    -1.987432    -3.106711    -0.596163

   95
(TS-2n-pr)red: E=-3211.87593687 hartree, G_corr=0.731039 hartree, -68.9350 cm^(-1)
 N    -1.316949    -0.300303     0.230458
 N     1.317860    -0.304229     0.110841
 C     2.731982    -0.380045     0.076593
 C    -2.732116    -0.384800     0.137452
 C    -1.203241     2.220688    -0.269111
 C    -0.068297     4.328264    -0.951233
 C     1.145363     2.203931    -0.481654
 C     3.336399    -1.026502    -1.023732
 C     0.707766     0.866643    -0.076522
 C    -3.314939    -0.653234    -1.116146
 C    -4.906011    -0.221758     1.149240
 H    -5.528750    -0.061156     2.022152
 C    -3.517516    -0.196591     1.284886
 C    -2.876450     0.034287     2.638531
 C    -4.706147    -0.673407    -1.204036
 H    -5.177733    -0.866919    -2.160145
 C    -0.717067     0.871587     0.008109
 C     3.516925     0.153570     1.120469
 C    -2.432809     2.842738    -0.343752
 H    -3.353371     2.308546    -0.149507
 C     2.339299     2.793375    -0.844215
 H     3.271094     2.243712    -0.831735
 C     4.905326     0.032005     1.029940
 H     5.521450     0.440495     1.823081
 C     2.334296     4.155852    -1.239029
 H     3.277760     4.612659    -1.513926
 C    -0.040358     2.987689    -0.563791
 C     5.510228    -0.602943    -0.043992
 H    -6.579387    -0.455537    -0.175733
 C    -2.447640    -0.903342    -2.336454
 C    -2.962857    -2.064718    -3.194049
 H    -1.454707    -1.173366    -1.964583
 C    -2.292852     0.362752    -3.192350
 C    -3.131559     1.458655     3.150814
 C    -1.348682     4.946338    -1.001346
 H    -1.434291     5.988263    -1.287295
 C     4.724286    -1.132036    -1.061331
 H     5.200493    -1.623992    -1.900130
 C     2.920008     0.839308     2.339795
 C     3.315804     0.120656     3.639015
 H     1.833812     0.806831     2.243453
 C     1.183512     4.915426    -1.285699
 H     1.228552     5.953909    -1.592665
 C    -5.499541    -0.445980    -0.085515
 C     2.474877    -1.529008    -2.166464
 C    -2.479215     4.214606    -0.701695
 H    -3.447773     4.697939    -0.753112
 C     3.096886    -2.694977    -2.936014
 H     2.375222    -3.093210    -3.652569
 H     3.397906    -3.503942    -2.266592
 H     3.976665    -2.379710    -3.502721
 H     6.589545    -0.687358    -0.089841
 C     3.339858     2.314062     2.439549
 H     2.886872     2.770713     3.323171
 H     3.030055     2.883435     1.565029
 H     4.425336     2.399779     2.538197
 H     2.822355     0.591995     4.492717
 H     4.394525     0.183512     3.801936
 H     3.038293    -0.932183     3.625766
 H    -2.643321     1.609568     4.117113
 H    -4.201900     1.639787     3.281574
 H    -2.745116     2.201537     2.451579
 H    -1.868666     1.183778    -2.615562
 H    -3.263972     0.685755    -3.577490
 H    -1.636375     0.165476    -4.043908
 H    -3.917103    -1.823100    -3.668396
 H    -3.101792    -2.970533    -2.600354
 H    -2.247824    -2.283161    -3.990909
 C    -3.345140    -1.008389     3.661506
 H    -1.800997    -0.084448     2.504343
 H    -4.414847    -0.912798     3.863966
 H    -2.813492    -0.878544     4.607577
 H    -3.163591    -2.022281     3.298686
 C     2.116806    -0.382390    -3.126163
 H     1.533282    -1.871572    -1.726479
 H     3.019724     0.025283    -3.588128
 H     1.606569     0.426095    -2.603533
 H     1.458969    -0.745042    -3.920576
Ni    -0.067427    -1.702265     0.320440
 C    -1.269102    -3.162433     0.312586
 C    -0.020060    -3.832905    -0.117327
 H    -1.652466    -3.410021     1.299749
 C     1.333448    -2.831096     2.678290
 C     0.377814    -1.945700     2.961277
 H     2.314865    -2.525185     2.337054
 H     1.159401    -3.897101     2.765349
 H     0.554304    -0.879394     2.905962
 H    -0.597799    -2.257759     3.311586
 H     0.338750    -4.584318     0.588380
 H     0.871267    -3.058677    -0.019741
 C     0.028073    -4.335192    -1.557096
 H     1.035624    -4.635235    -1.847216
 H    -0.632438    -5.197684    -1.664391
 H    -0.311842    -3.560294    -2.245841
 H    -2.055673    -3.079348    -0.432758

   95
TS-2i-pr: E=-3211.72167772 hartree, G_corr=0.737318 hartree, -61.7414 cm^(-1)
 N    -1.268704    -0.295816     0.139582
 N     1.358653    -0.370028     0.037901
 C     2.769590    -0.532041    -0.134967
 C    -2.703588    -0.263636     0.041002
 C    -1.072244     2.240376     0.131663
 C     0.137648     4.373581    -0.262587
 C     1.286865     2.172986    -0.170810
 C     3.191494    -1.073694    -1.365052
 C     0.825596     0.805304     0.037884
 C    -3.268538    -0.198976    -1.245206
 C    -4.857761    -0.160230     1.071117
 H    -5.480425    -0.152668     1.957368
 C    -3.473522    -0.272987     1.208882
 C    -2.839763    -0.389206     2.579994
 C    -4.655611    -0.086431    -1.325789
 H    -5.128242    -0.032957    -2.297844
 C    -0.653307     0.845519     0.156032
 C     3.675031    -0.191869     0.886830
 C    -2.277792     2.909294     0.198464
 H    -3.212680     2.384910     0.337220
 C     2.491825     2.763934    -0.490974
 H     3.396268     2.182716    -0.603741
 C     5.031831    -0.405986     0.632530
 H     5.753610    -0.160932     1.402160
 C     2.524640     4.164383    -0.675584
 H     3.470570     4.630372    -0.919764
 C     0.122031     2.982354    -0.081244
 C     5.472803    -0.929227    -0.573140
 H    -6.519287     0.038878    -0.270282
 C    -2.413674    -0.272273    -2.501148
 C    -3.103049    -1.052398    -3.627842
 H    -1.495761    -0.805883    -2.234284
 C    -2.011793     1.117196    -3.023013
 C    -3.000858     0.904937     3.390317
 C    -1.113376     5.034165    -0.167017
 H    -1.161547     6.109692    -0.286305
 C     4.556243    -1.261697    -1.563257
 H     4.908305    -1.667119    -2.502738
 C     3.261274     0.352658     2.245871
 C     3.705036    -0.588418     3.377332
 H     2.172550     0.429158     2.270741
 C     1.397537     4.955018    -0.554898
 H     1.472136     6.025715    -0.701719
 C    -5.443962    -0.053576    -0.181754
 C     2.184764    -1.357793    -2.464059
 C    -2.271423     4.315072     0.061546
 H    -3.214550     4.842723     0.121443
 C     2.566678    -2.546257    -3.348602
 H     1.744734    -2.777473    -4.029180
 H     2.782482    -3.436255    -2.754129
 H     3.443133    -2.327272    -3.961942
 H     6.531532    -1.081650    -0.741891
 C     3.838259     1.751289     2.514554
 H     3.524470     2.095788     3.502203
 H     3.505743     2.482713     1.780216
 H     4.930022     1.726356     2.501198
 H     3.324751    -0.226369     4.334757
 H     4.794503    -0.620714     3.442003
 H     3.347997    -1.606003     3.231183
 H    -2.522247     0.801716     4.366690
 H    -4.056766     1.131282     3.554830
 H    -2.549092     1.754357     2.875499
 H    -1.404930     1.669261    -2.307672
 H    -2.901291     1.713565    -3.238636
 H    -1.437581     1.014618    -3.946119
 H    -3.933344    -0.484731    -4.052854
 H    -3.491133    -2.010660    -3.281189
 H    -2.390516    -1.237441    -4.434177
 C    -3.401203    -1.591787     3.349755
 H    -1.772495    -0.556903     2.432813
 H    -4.464791    -1.463865     3.561267
 H    -2.885177    -1.702979     4.306157
 H    -3.281737    -2.515662     2.780431
 C     1.943751    -0.099508    -3.314823
 H     1.230575    -1.596302    -1.978928
 H     2.866259     0.203117    -3.815268
 H     1.601036     0.737730    -2.705259
 H     1.187984    -0.297053    -4.078243
Ni    -0.069809    -1.772159     0.124811
 C    -1.199365    -3.306499     0.054111
 C     0.118873    -3.839370    -0.377087
 H    -1.458783    -3.528385     1.089063
 C    -2.361818    -3.431310    -0.889727
 C     1.166210    -3.124290     2.534340
 C     0.401881    -2.109967     2.932914
 H     2.174367    -2.980059     2.166080
 H     0.808417    -4.146168     2.575546
 H     0.760079    -1.088256     2.934870
 H    -0.593762    -2.278751     3.322135
 H     0.540980    -4.622077     0.251704
 H     0.962181    -3.035227    -0.264127
 H     0.164898    -4.108167    -1.430591
 H    -3.188558    -2.784438    -0.596784
 H    -2.739297    -4.460822    -0.886123
 H    -2.073841    -3.191897    -1.914214

   95
(TS-2i-pr)red: E=-3211.87453927 hartree, G_corr=0.732990 hartree, -97.4422 cm^(-1)
 C     2.018347     4.306081    -1.106737
 C     2.099536     2.897982    -0.955177
 C     0.938885     2.190791    -0.716613
 C    -0.286234     2.911323    -0.645178
 C    -0.382572     4.299061    -0.756959
 C     0.830197     5.000174    -1.005563
 C    -1.391955     2.050924    -0.394588
 C    -0.833995     0.696003    -0.347919
 C     0.583247     0.793899    -0.479345
 C    -2.632482     2.626359    -0.206983
 C    -2.751913     4.036339    -0.308638
 C    -1.678898     4.858285    -0.584570
 N    -1.333142    -0.514919    -0.105853
Ni     0.164847    -1.810833     0.025915
 C    -1.030568    -3.317550    -1.860555
 C    -0.151618    -2.540721    -2.497375
 N     1.308087    -0.310019    -0.255518
 C     2.681326    -0.143397     0.059597
 C     3.039810     0.450493     1.286078
 C     4.397387     0.613253     1.565163
 C     5.373914     0.197522     0.671360
 C     5.003317    -0.412278    -0.522322
 C     3.660543    -0.596044    -0.843330
 C     2.009134     0.884139     2.316429
 C     2.112682     2.381007     2.641237
 C     3.220587    -1.259223    -2.130741
 C     4.238305    -2.255577    -2.686535
 C    -2.699494    -0.643253     0.262432
 C    -3.009944    -0.690998     1.637423
 C    -4.347162    -0.783508     2.018189
 C    -5.360557    -0.829987     1.068993
 C    -5.039567    -0.804576    -0.280747
 C    -3.714308    -0.719875    -0.711709
 C    -1.914400    -0.580875     2.682279
 C    -1.833083     0.852281     3.230687
 C    -3.409668    -0.706174    -2.199602
 C    -3.778210     0.632292    -2.857410
 C     2.847028    -0.212850    -3.192264
 C     2.127855     0.056468     3.604180
 C    -4.122262    -1.848093    -2.939265
 C    -2.076983    -1.593154     3.820431
 C     1.349254    -3.261292     0.417115
 C     2.586985    -3.135543     1.267835
 C     0.081331    -3.668873     1.093018
 H     5.769314    -0.751744    -1.208377
 H     4.692339     1.069277     2.503740
 H     3.062550     2.407751    -1.009488
 H    -3.508423     2.031582     0.015004
 H    -5.833015    -0.852137    -1.017614
 H    -3.730598     4.478732    -0.164288
 H     6.422290     0.336231     0.907809
 H     1.019463     0.701400     1.900274
 H     0.818995     6.079033    -1.108471
 H    -4.600926    -0.807587     3.071545
 H    -2.333202    -0.841064    -2.308503
 H    -1.818899     5.930638    -0.657148
 H     2.933894     4.854777    -1.293958
 H    -1.214933    -1.542768     4.490188
 H    -2.153201    -2.612380     3.435549
 H    -2.969433    -1.391894     4.417993
 H    -6.396377    -0.892288     1.381062
 H    -3.568275     0.592817    -3.929375
 H    -3.214525     1.459051    -2.428700
 H    -4.843699     0.841647    -2.729095
 H    -3.767403    -1.903701    -3.970852
 H    -5.201779    -1.681842    -2.969123
 H    -3.947370    -2.815137    -2.465263
 H     2.474058    -0.701682    -4.096410
 H     3.720983     0.384929    -3.464796
 H     2.074055     0.462475    -2.824863
 H     1.994921     2.989692     1.745221
 H     3.079770     2.619449     3.091728
 H     1.332884     2.662840     3.353026
 H     3.121452     0.156311     4.048047
 H     1.948450    -1.002013     3.412486
 H     1.394544     0.397056     4.339284
 H     2.309244    -1.806805    -1.880459
 H     5.141164    -1.755505    -3.046561
 H     3.805904    -2.793131    -3.533862
 H     4.533186    -2.987309    -1.931187
 H    -0.966303    -0.793335     2.180060
 H    -2.771447     1.131086     3.717736
 H    -1.641585     1.569083     2.431148
 H    -1.029952     0.934958     3.966806
 H     1.541112    -3.799427    -0.512540
 H    -1.990305    -2.946778    -1.528432
 H    -0.819571    -4.363253    -1.670705
 H    -0.353696    -1.500928    -2.722003
 H     0.790202    -2.938039    -2.854333
 H    -0.349138    -4.613881     0.758825
 H    -0.794251    -2.942852     0.833929
 H     0.133132    -3.632316     2.180343
 H     3.398358    -2.653557     0.722366
 H     2.944535    -4.124304     1.583637
 H     2.398371    -2.550277     2.168646

  107
I-5n-pr: E=-3369.08044850 hartree, G_corr=0.842968 hartree, no imaginary frequencies
 N    -0.393345    -1.238594    -0.008803
 N    -0.102793     1.367468     0.272256
 C     0.057268     2.743778     0.625107
 C    -0.554988    -2.661858    -0.088471
 C    -2.602512    -0.736306    -1.157591
 C    -4.518137     0.724984    -1.757857
 C    -2.444615     1.595399    -0.703758
 C     0.406648     3.699688    -0.338753
 C    -1.196887     0.972743    -0.276947
 C     0.068414    -3.351374    -1.136631
 C    -1.493297    -4.679400     0.778398
 H    -2.079485    -5.207207     1.520868
 C    -1.312992    -3.301704     0.903287
 C    -1.907641    -2.547312     2.080425
 C    -0.144753    -4.726583    -1.217351
 H     0.309922    -5.290866    -2.021633
 C    -1.327200    -0.494057    -0.497683
 C    -0.114829     3.060728     1.984674
 C    -3.265138    -1.846635    -1.640657
 H    -2.825719    -2.833419    -1.596606
 C    -2.973176     2.869210    -0.658512
 H    -2.419558     3.698914    -0.241830
 C     0.007760     4.395429     2.359283
 H    -0.126297     4.675306     3.396016
 C    -4.272640     3.073294    -1.173805
 H    -4.688921     4.071895    -1.143059
 C    -3.229301     0.536984    -1.236594
 C     0.306794     5.373438     1.416641
 H    -1.087235    -6.451673    -0.358449
 C     0.919525    -2.612862    -2.152472
 C     2.206015    -3.369465    -2.497743
 H     1.208066    -1.661695    -1.695417
 C     0.116387    -2.289891    -3.421757
 C    -3.442557    -2.525164     2.024953
 C    -5.170316    -0.432649    -2.252819
 H    -6.164558    -0.347634    -2.674339
 C     0.516432     5.024339     0.090637
 H     0.779509     5.791008    -0.627963
 C    -0.442598     1.961561     2.978989
 C     0.168666     2.199685     4.361103
 H     0.002447     1.037302     2.580450
 C    -5.025049     2.048584    -1.716407
 H    -6.014810     2.254894    -2.105311
 C    -0.929414    -5.383412    -0.277030
 C     0.704332     3.344862    -1.785434
 C    -4.551424    -1.667746    -2.195863
 H    -5.072805    -2.535003    -2.579828
 C     2.138196     3.753823    -2.160068
 H     2.378463     3.402053    -3.165544
 H     2.870342     3.342488    -1.463482
 H     2.246553     4.840266    -2.151317
 H     0.394944     6.408279     1.722911
 C    -1.957611     1.727635     3.082258
 H    -2.166786     0.906543     3.771437
 H    -2.397330     1.480948     2.114742
 H    -2.455676     2.624780     3.456506
 H     0.008080     1.322906     4.991270
 H    -0.293053     3.052301     4.863280
 H     1.242475     2.383666     4.294370
 H    -3.841292    -1.957783     2.868749
 H    -3.845258    -3.539048     2.080141
 H    -3.803598    -2.068327     1.102995
 H    -0.763264    -1.685055    -3.195826
 H    -0.222820    -3.209270    -3.904476
 H     0.736177    -1.740304    -4.133854
 H     1.995215    -4.298261    -3.031383
 H     2.774485    -3.616177    -1.599017
 H     2.835795    -2.756251    -3.145805
 C    -1.426677    -3.132589     3.415774
 H    -1.558320    -1.513655     2.032262
 H    -1.774779    -4.159255     3.545131
 H    -1.817397    -2.540216     4.245950
 H    -0.337195    -3.136930     3.478947
 C    -0.293228     3.988951    -2.759036
 H     0.624099     2.260497    -1.894492
 H    -0.259370     5.077865    -2.680904
 H    -1.315089     3.665212    -2.562521
 H    -0.040917     3.718243    -3.786435
Ni     1.093029    -0.203119     0.782523
 C     1.886673    -1.838680     1.420798
 H     2.172111    -2.389398     0.519381
 C     2.966508    -1.906480     2.484031
 H     0.972636    -2.299121     1.811129
 C     2.791287     0.668974     0.032660
 C     2.647399     0.972377     1.376123
 H     2.317601     1.336736    -0.681835
 H     2.162105     1.895339     1.671967
 H     3.272366     0.500324     2.119670
 H     2.676152    -1.318311     3.359922
 H     3.913734    -1.494499     2.127261
 C     3.200188    -3.363362     2.910756
 H     2.283343    -3.806505     3.306366
 H     3.969615    -3.424736     3.683671
 H     3.521515    -3.967921     2.059378
 C     3.808525    -0.247674    -0.569723
 H     4.189008    -0.949378     0.171873
 H     3.348859    -0.831955    -1.371149
 C     4.977666     0.559466    -1.162631
 H     5.468018     1.123002    -0.362912
 H     4.590934     1.296764    -1.873942
 C     5.993984    -0.341499    -1.864014
 H     6.369995    -1.082448    -1.150902
 H     5.486656    -0.903756    -2.655242
 C     7.163126     0.443194    -2.455531
 H     7.701409     0.989604    -1.676941
 H     7.873872    -0.221314    -2.950678
 H     6.814322     1.170899    -3.192915

  107
(I-5n-pr)red: E=-3369.24196253 hartree, G_corr=0.841182 hartree, no imaginary frequencies
 C     3.121821    -1.735611    -0.760545
 C     2.690535    -0.971945     0.341890
 C     3.527702    -0.748378     1.451843
 C     4.823873    -1.262485     1.414409
 C     5.276617    -1.987428     0.320023
 C     4.425944    -2.229464    -0.751122
 N     1.385682    -0.413199     0.325288
Ni    -0.377441    -1.103610     1.010603
 C     3.051594     0.060801     2.646145
 C     3.375556    -0.626583     3.978958
 C     2.200956    -1.988326    -1.942395
 C     2.287783    -3.433709    -2.445728
 C     1.240159     0.803555    -0.179927
 C    -0.083730     1.334931    -0.206245
 C    -0.036804     2.674028    -0.793953
 C     1.333576     2.902249    -1.108713
 C     2.152044     1.793610    -0.758103
 C     1.816092     4.070778    -1.702613
 C     3.214621     4.120558    -1.953379
 C     4.015600     3.048260    -1.617403
 C     3.504879     1.869191    -1.017913
 C     0.853594     5.075972    -1.993753
 C    -0.476394     4.862805    -1.693985
 C    -0.947450     3.666994    -1.095551
 N    -1.062903     0.561323     0.268959
 C    -2.379996     1.092313     0.172832
 C    -2.899624     1.865774     1.224239
 C    -4.157803     2.447154     1.055284
 C    -4.882148     2.258691    -0.113153
 C    -4.368518     1.458798    -1.127393
 C    -3.117513     0.857000    -1.003959
 C    -2.104522     2.104910     2.495287
 C    -1.510927     3.521571     2.528400
 C    -2.560021    -0.030750    -2.104894
 C    -3.636650    -0.907545    -2.754307
 C    -2.104804    -1.481027     1.823633
 C    -3.268550    -1.899371     0.934050
 C    -4.621367    -1.637215     1.606504
 C     0.508893    -2.467004     2.211867
 C    -1.827208     0.776075    -3.187532
 C    -2.940487     1.845448     3.754656
 C     3.634448     1.482429     2.630933
 C     2.471846    -1.008732    -3.094523
 H    -4.571354     3.060141     1.847505
 H    -4.952213     1.300361    -2.025914
 H    -2.003216     3.552679    -0.890170
 H     4.176792     1.055705    -0.777755
 H     5.489766    -1.088491     2.251413
 H     5.079002     3.102219    -1.818232
 H    -5.853954     2.723687    -0.229930
 H    -1.824697    -0.688207    -1.631448
 H     1.166172     6.006502    -2.453065
 H     4.783107    -2.808221    -1.594408
 H     1.965630     0.147915     2.563534
 H     3.649502     5.001388    -2.411352
 H    -1.198106     5.637375    -1.925012
 H     1.523758    -3.610604    -3.206173
 H     2.138637    -4.149986    -1.634958
 H     3.258342    -3.641460    -2.902341
 H     6.289260    -2.372717     0.305862
 H     3.267031     2.050313     3.489503
 H     3.358382     2.016610     1.722349
 H     4.725936     1.449136     2.687569
 H     2.925590    -0.069856     4.804162
 H     4.452931    -0.665501     4.156422
 H     2.995009    -1.649594     4.008126
 H    -0.932466     3.667065     3.444402
 H    -2.305135     4.272899     2.505744
 H    -0.854877     3.697087     1.675842
 H    -0.993054     1.339727    -2.773825
 H    -2.510301     1.483342    -3.665457
 H    -1.438731     0.103669    -3.957062
 H    -4.340661    -0.310480    -3.338737
 H    -4.204618    -1.468933    -2.010065
 H    -3.168109    -1.619121    -3.437563
 H    -1.271652     1.398281     2.491141
 H    -3.757642     2.564950     3.848055
 H    -2.313985     1.940261     4.644846
 H    -3.373069     0.843225     3.744021
 H     1.180238    -1.807039    -1.595680
 H     3.493761    -1.125079    -3.465503
 H     2.342625     0.025246    -2.777203
 H     1.784550    -1.201987    -3.922322
 H    -1.991588    -2.205199     2.634354
 H     1.467274    -2.020428     2.441066
 H    -0.113416    -2.721753     3.059623
 H    -3.190941    -2.959978     0.685889
 H    -3.249506    -1.358426    -0.010528
 H    -5.450098    -1.978659     0.979448
 H    -4.688469    -2.153934     2.568095
 H    -4.751378    -0.567658     1.787181
 H    -2.324583    -0.511931     2.280752
 C     0.306682    -3.048067     0.971824
 C    -0.698119    -4.111624     0.644202
 C    -1.197430    -4.030892    -0.799695
 C    -2.230009    -5.104081    -1.136205
 C    -2.716414    -5.022480    -2.581600
 H    -3.442948    -5.807231    -2.803913
 H    -3.192915    -4.059095    -2.777447
 H    -1.882452    -5.129450    -3.280863
 H    -1.796383    -6.092336    -0.947275
 H    -3.083694    -5.008455    -0.456294
 H    -1.623515    -3.038430    -0.974827
 H    -0.343901    -4.123794    -1.478251
 H     1.119904    -2.966793     0.256716
 H    -0.207258    -5.083791     0.792194
 H    -1.533371    -4.078014     1.346827

  107
TS-3n-pr: E=-3369.06705591 hartree, G_corr=0.841649 hartree, -31.8180 cm^(-1)
 C     3.188769    -1.797745    -1.561501
 C     2.805029    -1.390786    -0.278622
 C     3.573573    -1.646478     0.867029
 C     4.802610    -2.278882     0.683253
 C     5.234575    -2.652391    -0.583301
 C     4.428136    -2.425745    -1.690359
 N     1.566587    -0.680052    -0.116608
 C     1.575491     0.612931    -0.172823
 C     0.279946     1.288007     0.087546
 C     0.527033     2.724247     0.105420
 C     1.910385     2.871420    -0.188020
 C     2.588122     1.636140    -0.380928
 C     2.556791     4.115204    -0.238042
 C     3.942902     4.091141    -0.537794
 C     4.597422     2.890899    -0.743556
 C     3.940023     1.643436    -0.659091
 C     1.754632     5.251285     0.039089
 C     0.416279     5.106961     0.353347
 C    -0.221736     3.847119     0.392964
 N    -0.732554     0.511493     0.293260
Ni    -0.116401    -1.392674     0.342797
 C    -1.504688    -2.121874    -1.962623
 C    -2.594373    -2.721015    -1.476704
 C    -3.675989    -2.047450    -0.694062
 C    -5.047883    -2.109818    -1.380820
 C    -6.127549    -1.395007    -0.569032
 C    -7.491499    -1.413018    -1.255331
 C     3.093306    -1.249664     2.252085
 C     3.784973     0.030397     2.746730
 C     2.301802    -1.569150    -2.771072
 C     2.040466    -2.879357    -3.525283
 C    -2.034424     1.073684     0.479421
 C    -2.720427     1.654169    -0.604207
 C    -3.997708     2.159037    -0.351343
 C    -4.570553     2.088970     0.909126
 C    -3.875328     1.499108     1.957849
 C    -2.598410     0.980586     1.765065
 C    -2.175546     1.717653    -2.023540
 C    -2.004184     3.164234    -2.512535
 C    -1.793137     0.396767     2.909052
 C    -0.873908     1.464024     3.527202
 C     0.389135    -3.193456     0.585468
 C    -0.903558    -3.163477     1.291102
 H    -1.670780    -3.774048     0.813992
 C    -2.657629    -0.258041     3.987101
 C    -3.091895     0.964131    -3.000977
 C     3.277793    -2.381078     3.270962
 C     2.893829    -0.507845    -3.709949
 H    -2.727296    -3.785643    -1.658641
 H     4.762907    -2.741175    -2.671039
 H     5.428158    -2.483102     1.542988
 H     4.495082     0.726662    -0.802096
 H    -1.272185     3.780431     0.639907
 H    -4.555251     2.606272    -1.165187
 H    -0.170232     5.989396     0.574349
 H     6.195944    -3.135792    -0.704844
 H     2.021795    -1.041224     2.179059
 H     4.494032     5.021677    -0.598435
 H    -4.331438     1.446554     2.937557
 H    -1.194549     1.238136    -2.042867
 H     2.197870     6.239394     0.014664
 H     5.656423     2.901352    -0.966768
 H    -2.020827    -0.770041     4.710652
 H    -3.349253    -0.986155     3.558827
 H    -3.242092     0.482645     4.536812
 H    -5.563523     2.487835     1.074839
 H    -1.612606     3.165396    -3.531814
 H    -1.319508     3.731611    -1.884373
 H    -2.965955     3.681451    -2.522751
 H    -2.654821     0.973297    -4.001639
 H    -4.070917     1.443954    -3.059341
 H    -3.240630    -0.072233    -2.703952
 H     2.229373    -0.343087    -4.560945
 H     3.863139    -0.832084    -4.095822
 H     3.036641     0.443936    -3.195993
 H     3.613457     0.868996     2.071531
 H     4.863810    -0.124234     2.823562
 H     3.409767     0.303595     3.735549
 H     4.334610    -2.586090     3.452950
 H     2.809875    -3.307499     2.932879
 H     2.828600    -2.097365     4.225017
 H     1.339219    -1.198109    -2.413397
 H     2.962013    -3.283786    -3.948555
 H     1.344747    -2.705771    -4.349145
 H     1.614028    -3.637023    -2.865213
 H    -1.139975    -0.374898     2.483888
 H    -1.468256     2.270938     3.961525
 H    -0.206866     1.901706     2.783172
 H    -0.262716     1.024451     4.318612
 H     0.433570    -3.711855    -0.368102
 H    -1.412526    -2.099801     1.089086
 C    -0.877642    -3.319524     2.807159
 H     1.284421    -3.313438     1.187593
 H    -1.351794    -1.052518    -1.857120
 H    -0.766141    -2.665049    -2.537266
 H    -3.766231    -2.531232     0.287362
 H    -3.408129    -1.004880    -0.506575
 H    -4.974615    -1.655198    -2.373689
 H    -5.331524    -3.155652    -1.538448
 H    -6.203383    -1.863377     0.418430
 H    -5.813843    -0.360945    -0.395315
 H    -8.243798    -0.895138    -0.656647
 H    -7.443619    -0.922367    -2.231165
 H    -7.837944    -2.437248    -1.415581
 H    -0.625428    -4.351212     3.056144
 H    -0.124465    -2.668636     3.253683
 H    -1.845095    -3.085505     3.250492

  107
(TS-3n-pr)red: E=-3369.21798750 hartree, G_corr=0.837632 hartree, -57.6543 cm^(-1)
 C    -4.964174     2.275376    -0.429804
 C    -4.129069     1.154316    -0.186072
 C    -2.760641     1.330095    -0.219744
 C    -2.256506     2.633610    -0.494063
 C    -3.060470     3.741939    -0.762681
 C    -4.466609     3.530057    -0.714893
 C    -0.833480     2.660345    -0.497155
 C    -0.413662     1.295137    -0.177842
 C    -1.578977     0.485227    -0.059452
 C    -0.205572     3.845458    -0.822002
 C    -1.003948     4.983113    -1.105686
 C    -2.383050     4.954057    -1.072073
 N     0.765214     0.683986    -0.043707
Ni     0.438416    -1.268620     0.123823
 C     1.558283    -2.978409    -0.718965
 C     1.644187    -3.171233    -2.229745
 N    -1.392405    -0.823788     0.132888
 C    -2.525259    -1.679909     0.175427
 C    -3.025135    -2.222876    -1.023704
 C    -4.171184    -3.015088    -0.960302
 C    -4.798779    -3.274936     0.251932
 C    -4.271651    -2.758071     1.427886
 C    -3.128492    -1.958862     1.411948
 C    -2.342888    -1.944465    -2.351085
 C    -3.061390    -0.837841    -3.137645
 C    -2.559032    -1.401381     2.701016
 C    -2.144267    -2.528418     3.655480
 C     1.947176     1.460831     0.014314
 C     2.846315     1.403472    -1.070209
 C     4.024113     2.143967    -1.003861
 C     4.310622     2.934758     0.103058
 C     3.421845     2.976960     1.167462
 C     2.235363     2.241143     1.155591
 C     2.489679     0.586554    -2.296910
 C     1.525148     1.361673    -3.209407
 C     1.321024     2.287386     2.371921
 C     0.666858     3.666565     2.550639
 C    -3.536752    -0.432637     3.379675
 C    -2.210990    -3.205540    -3.213206
 C     2.066455     1.925884     3.666919
 C     3.706103     0.110746    -3.092037
 C     0.221729    -3.140946    -0.093226
 C     1.400690    -1.618617     2.433870
 C     2.608115    -1.227445     2.003519
 H    -4.757178    -2.974468     2.372940
 H    -4.580914    -3.433624    -1.871984
 H    -4.574575     0.187751     0.009296
 H     0.873087     3.925964    -0.854402
 H     3.655820     3.586784     2.032778
 H    -0.503173     5.911605    -1.353704
 H    -5.692249    -3.887534     0.279818
 H    -1.337633    -1.583966    -2.118234
 H    -5.144216     4.353602    -0.908226
 H     4.725505     2.111195    -1.828289
 H     0.528002     1.553603     2.218370
 H    -2.951890     5.850476    -1.290202
 H    -6.037633     2.129699    -0.399625
 H     3.388880    -0.583174    -3.873598
 H     4.430534    -0.398395    -2.454147
 H     4.215543     0.942729    -3.584993
 H     5.227771     3.510899     0.136632
 H     0.015032     3.658850     3.427979
 H     0.071863     3.948924     1.684606
 H     1.430843     4.433305     2.706716
 H     1.362880     1.903492     4.502866
 H     2.830552     2.671963     3.898180
 H     2.550840     0.951999     3.605715
 H    -3.091257    -0.016105     4.286801
 H    -4.461458    -0.942549     3.662860
 H    -3.794729     0.392762     2.714082
 H    -3.102831     0.090784    -2.569739
 H    -4.086225    -1.138719    -3.371860
 H    -2.539956    -0.643310    -4.078599
 H    -3.185844    -3.558946    -3.557542
 H    -1.733257    -4.019219    -2.663872
 H    -1.608953    -2.990555    -4.099342
 H    -1.663549    -0.838635     2.436095
 H    -3.010137    -3.113719     3.975358
 H    -1.668571    -2.116296     4.549030
 H    -1.439517    -3.207653     3.172265
 H     1.945659    -0.293952    -1.943426
 H     2.000684     2.274260    -3.578227
 H     0.616092     1.641439    -2.678074
 H     1.243774     0.749919    -4.070863
 H     0.178413    -3.702640     0.836995
 H     2.776963    -0.171488     1.822685
 C     3.803278    -2.102905     1.779127
 H     0.630943    -0.897325     2.677960
 H     1.185820    -2.655775     2.664538
 H     2.346421    -3.523212    -0.195415
 H     1.916300    -1.881858    -0.518223
 H     2.615312    -2.859725    -2.618580
 H     1.495909    -4.223558    -2.479406
 H     0.871271    -2.590137    -2.734740
 H    -0.595488    -3.394448    -0.761901
 C     4.630548    -1.679568     0.560792
 H     4.448505    -2.033228     2.665260
 H     3.503044    -3.152662     1.705413
 C     5.877958    -2.536059     0.352555
 H     4.011932    -1.720636    -0.339963
 H     4.918816    -0.629714     0.676693
 C     6.679783    -2.113045    -0.876794
 H     6.510114    -2.475291     1.245066
 H     5.583911    -3.586997     0.255174
 H     7.579258    -2.720913    -0.996132
 H     6.082561    -2.217373    -1.786629
 H     6.987287    -1.066726    -0.800955

  102
1red-CoCp2: E=-9933.19631491 hartree, G_corr=0.746246 hartree, no imaginary frequencies
Ni    -0.097037     0.844789    -0.063817
 N    -0.495948    -1.116061    -0.109502
Br     0.971291     1.468588     2.006926
 N    -2.059270     0.993521    -0.031846
Br     1.343418     1.674037    -1.834501
 C    -2.852353     2.174993    -0.045336
 C     0.420021    -2.201079    -0.144371
 C    -2.629839    -2.538132     0.030728
 C    -5.090481    -2.893414     0.106616
 C    -4.036039    -0.639500     0.096647
 C    -3.164041     2.749368    -1.291016
 C    -2.648975    -0.180073     0.036688
 C     0.917902    -2.617267    -1.396176
 C     1.766678    -3.845441     0.974305
 H     2.102075    -4.324805     1.886690
 C     0.848464    -2.796299     1.056633
 C     0.340253    -2.336080     2.412843
 C     1.838371    -3.663342    -1.420965
 H     2.234264    -3.998914    -2.371217
 C    -1.785854    -1.340684    -0.002434
 C    -3.282073     2.744086     1.164118
 C    -2.417866    -3.899583    -0.027321
 H    -1.421241    -4.315587    -0.091235
 C    -5.278355    -0.040760     0.118839
 H    -5.389413     1.035354     0.111535
 C    -4.102089     3.871250     1.098838
 H    -4.455677     4.321866     2.019204
 C    -6.428374    -0.868984     0.148348
 H    -7.401845    -0.393891     0.170307
 C    -3.967287    -2.059983     0.091920
 C    -4.465658     4.426121    -0.120776
 H     2.970417    -5.096026    -0.288451
 C     0.439736    -1.948014    -2.671996
 C     1.468785    -1.990149    -3.804461
 H     0.258363    -0.898649    -2.428523
 C    -0.885945    -2.552831    -3.161952
 C    -0.597965    -3.377737     3.041651
 C    -4.838609    -4.290799     0.064288
 H    -5.668117    -4.988303     0.077097
 C    -3.985749     3.875272    -1.303264
 H    -4.252442     4.329169    -2.250011
 C    -2.864159     2.173643     2.506644
 C    -2.181224     3.243348     3.368893
 H    -2.127320     1.391936     2.319400
 C    -6.355689    -2.247208     0.144446
 H    -7.263264    -2.839274     0.162771
 C     2.257316    -4.280939    -0.247921
 C    -2.639468     2.135749    -2.576177
 C    -3.542323    -4.760950    -0.004079
 H    -3.372020    -5.830128    -0.044351
 C    -2.190093     3.190156    -3.591790
 H    -1.721943     2.699724    -4.448208
 H    -1.460033     3.870499    -3.150686
 H    -3.031001     3.779564    -3.966767
 H    -5.107816     5.298647    -0.150476
 C    -4.050035     1.549623     3.255791
 H    -3.715972     1.136451     4.210997
 H    -4.508992     0.746236     2.678064
 H    -4.818428     2.299787     3.463329
 H    -1.837484     2.802625     4.307654
 H    -2.869507     4.058051     3.609265
 H    -1.314870     3.658571     2.853504
 H    -0.967492    -3.015085     4.003980
 H    -0.068781    -4.319019     3.215389
 H    -1.456153    -3.584276     2.403083
 H    -1.669376    -2.470386    -2.410588
 H    -0.759155    -3.611746    -3.404213
 H    -1.222627    -2.033030    -4.062404
 H     1.606847    -3.004246    -4.189934
 H     2.442174    -1.613013    -3.486210
 H     1.122760    -1.367675    -4.631711
 C     1.487267    -2.020388     3.381873
 H    -0.218036    -1.411448     2.263179
 H     2.118380    -2.895862     3.556583
 H     1.078463    -1.704024     4.344025
 H     2.104662    -1.205759     3.005566
 C    -3.672924     1.184329    -3.198199
 H    -1.759607     1.545089    -2.312629
 H    -4.579538     1.728943    -3.477096
 H    -3.955751     0.394325    -2.501512
 H    -3.264560     0.716862    -4.098147
 C     4.796778     2.225046    -0.802953
 C     6.175783     1.872427    -0.703050
 H     6.852776     1.717258    -1.527934
 C     6.486933     1.699827     0.678688
 H     7.439599     1.394451     1.081292
 C     5.297762     1.947536     1.428282
 H     5.188757     1.851868     2.496736
Co     5.006190     0.430223     0.116577
 C     3.781668    -0.818353    -0.908865
 H     3.136977    -0.464696    -1.697475
 C     5.137353    -1.243753    -1.023190
 H     5.703780    -1.318686    -1.937645
 C     5.633475    -1.492423     0.291750
 H     6.637861    -1.792918     0.544499
 C     3.439368    -0.798610     0.471631
 H     2.514496    -0.422073     0.882167
 C     4.580267    -1.219083     1.214014
 H     4.649773    -1.269751     2.288540
 H     4.223562     2.357766    -1.706662
 C     4.253131     2.271304     0.513302
 H     3.210998     2.416644     0.764174

   80
a: E=-5588.84501949 hartree, G_corr=0.591683 hartree, no imaginary frequencies
Ni     0.046387    -1.596753     0.419273
 N     1.299765    -0.110592     0.111451
 N    -1.301423    -0.216192     0.121217
Br     0.263775    -3.859422     0.600403
 C    -2.713679    -0.384860     0.188042
 C     2.719121    -0.175058     0.181951
 C     1.084761     2.319553    -0.667426
 C    -0.186908     4.342521    -1.352382
 C    -1.286319     2.223185    -0.658623
 C    -3.431043     0.185120     1.255054
 C    -0.779727     0.923470    -0.228602
 C     3.388943     0.445311     1.252298
 C     4.781718    -1.005154    -0.710806
 H     5.328978    -1.568517    -1.455670
 C     3.392831    -0.920222    -0.798110
 C     2.612993    -1.563008    -1.927433
 C     4.777030     0.328897     1.294614
 H     5.325552     0.793800     2.103404
 C     0.687337     0.982061    -0.233364
 C    -3.329373    -1.171412    -0.798592
 C     2.280908     2.971557    -0.881809
 H     3.230907     2.482616    -0.713537
 C    -2.532309     2.778391    -0.861901
 H    -3.438622     2.214885    -0.686967
 C    -4.710075    -1.348674    -0.721115
 H    -5.213277    -1.945525    -1.470864
 C    -2.606193     4.119319    -1.308770
 H    -3.584609     4.555682    -1.467667
 C    -0.131496     3.015292    -0.907196
 C    -5.446160    -0.774288     0.306295
 H     6.549361    -0.457007     0.374683
 C     2.610752     1.145781     2.351997
 C     2.020846     0.107244     3.320557
 H     1.773540     1.671968     1.888685
 C     3.429873     2.191906     3.109903
 C     2.392500    -0.563505    -3.074133
 C     1.059995     4.987586    -1.561971
 H     1.082070     6.014806    -1.906307
 C    -4.808919    -0.023036     1.287032
 H    -5.392357     0.402507     2.093237
 C    -2.501730    -1.762674    -1.922562
 C    -3.060339    -3.081910    -2.456834
 H    -1.509908    -1.975037    -1.507088
 C    -1.483136     4.886863    -1.548741
 H    -1.590079     5.909332    -1.891080
 C     5.469913    -0.381454     0.320787
 C    -2.711364     0.926077     2.367407
 C     2.243218     4.312614    -1.332104
 H     3.182019     4.825384    -1.501303
 C    -2.154798    -0.082499     3.386498
 H    -1.580784     0.432109     4.160807
 H    -1.500780    -0.810504     2.902718
 H    -2.971299    -0.627237     3.866295
 H    -6.518650    -0.920984     0.351237
 C    -2.315464    -0.744198    -3.058543
 H    -1.666071    -1.156092    -3.834907
 H    -1.867259     0.182329    -2.696281
 H    -3.278908    -0.497386    -3.512112
 H    -2.354890    -3.517239    -3.167453
 H    -4.008571    -2.938635    -2.981429
 H    -3.215583    -3.799052    -1.649134
 H     1.771779    -1.010697    -3.854479
 H     3.348153    -0.274531    -3.519322
 H     1.897370     0.343619    -2.723454
 H     3.875957     2.920532     2.429320
 H     4.231308     1.733563     3.694022
 H     2.783283     2.727788     3.807748
 H     2.820619    -0.446107     3.818176
 H     1.390367    -0.610712     2.792409
 H     1.413437     0.598823     4.084405
 C     3.244478    -2.857609    -2.439749
 H     1.627812    -1.821251    -1.523231
 H     4.196862    -2.673722    -2.943753
 H     2.576379    -3.330382    -3.162569
 H     3.413430    -3.560894    -1.622820
 C    -3.577487     1.980624     3.059125
 H    -1.859804     1.449111     1.928824
 H    -4.396331     1.527156     3.622449
 H    -4.004817     2.681069     2.338240
 H    -2.970145     2.547904     3.767578

   95
b: E=-5860.55464282 hartree, G_corr=0.709234 hartree, -26.7804 cm^(-1)
 N    -1.072578    -0.848073     0.044754
 N     0.719432     1.064803    -0.041507
 C     1.692862     2.073978     0.203526
 C    -2.027484    -1.895137     0.246237
 C    -2.816824     0.962227    -0.520549
 C    -3.560620     3.288419    -0.996046
 C    -1.184573     2.676840    -0.596217
 C     2.590545     2.435153    -0.808114
 C    -0.507234     1.415675    -0.299133
 C    -2.374121    -2.772091    -0.804127
 C    -3.572955    -2.982946     1.724913
 H    -4.041357    -3.070671     2.698573
 C    -2.597735    -2.007529     1.523768
 C    -2.205378    -1.076411     2.656406
 C    -3.347113    -3.740313    -0.545562
 H    -3.640172    -4.418023    -1.338630
 C    -1.509206     0.358721    -0.259229
 C     1.744513     2.646428     1.491133
 C    -4.116953     0.509602    -0.607158
 H    -4.364578    -0.534096    -0.469614
 C    -0.797947     3.990414    -0.759591
 H     0.235359     4.294989    -0.660991
 C     2.691672     3.643397     1.720526
 H     2.753159     4.101469     2.700449
 C    -1.793323     4.954762    -1.049105
 H    -1.488254     5.985815    -1.179394
 C    -2.561208     2.346915    -0.720598
 C     3.561626     4.051658     0.717352
 H    -4.713640    -4.592601     0.873500
 C    -1.762162    -2.650157    -2.185105
 C    -1.333282    -4.009975    -2.746432
 H    -0.862105    -2.043055    -2.098580
 C    -2.717936    -1.938316    -3.154692
 C    -3.371469    -0.173195     3.081273
 C    -4.888541     2.791990    -1.075440
 H    -5.705528     3.471887    -1.286438
 C     3.515589     3.441564    -0.529663
 H     4.208474     3.750625    -1.302975
 C     0.825238     2.180788     2.610103
 C     1.580135     1.960693     3.928602
 H     0.402205     1.222136     2.301175
 C    -3.131448     4.631440    -1.163556
 H    -3.857981     5.404813    -1.383657
 C    -3.952100    -3.841726     0.699531
 C     2.541672     1.771419    -2.169753
 C    -5.140466     1.447541    -0.887495
 H    -6.160517     1.089569    -0.954893
 C     3.919992     1.260522    -2.602580
 H     3.847961     0.786869    -3.583750
 H     4.292592     0.515472    -1.898029
 H     4.649887     2.071001    -2.671436
 H     4.285561     4.833565     0.913460
 C    -0.342123     3.153821     2.839299
 H    -0.952029     2.819964     3.682740
 H    -0.983574     3.229274     1.962356
 H     0.035853     4.153676     3.067674
 H     0.928690     1.458900     4.647844
 H     1.889133     2.909744     4.372912
 H     2.471792     1.347528     3.790509
 H    -3.068138     0.471880     3.909898
 H    -4.224925    -0.769653     3.412750
 H    -3.700445     0.460344     2.256537
 H    -2.981741    -0.942600    -2.796110
 H    -3.642301    -2.509594    -3.279469
 H    -2.246936    -1.833168    -4.135016
 H    -2.195282    -4.631629    -3.005031
 H    -0.719292    -4.552807    -2.026351
 H    -0.739818    -3.863338    -3.650483
 C    -1.663486    -1.860850     3.860358
 H    -1.406079    -0.428718     2.291364
 H    -2.461329    -2.419995     4.355261
 H    -1.229420    -1.178348     4.595156
 H    -0.896482    -2.575293     3.557582
 C     1.945449     2.718056    -3.222012
 H     1.889663     0.900358    -2.090505
 H     2.571314     3.606245    -3.347642
 H     0.944741     3.047227    -2.935893
 H     1.874921     2.211506    -4.187346
Ni     0.892505    -0.910112    -0.007815
Br     1.941904    -1.961901    -1.835541
 C     2.765523    -0.851519     1.695293
 C     1.670293    -1.633983     2.096994
 C     3.861980    -1.446354     1.076307
 C     1.704884    -3.016579     1.866163
 H     2.773759     0.211773     1.891659
 C     3.897048    -2.819576     0.838545
 H     4.687743    -0.825252     0.749947
 H     0.869100    -3.634869     2.169733
 C     2.807640    -3.593253     1.250794
 H     0.857911    -1.193618     2.660315
 C     5.044345    -3.442342     0.094942
 H     2.815830    -4.661128     1.065308
 H     5.951222    -2.843390     0.190174
 H     4.796442    -3.508906    -0.968113
 H     5.251970    -4.451966     0.454093

  160
c: E=-11177.7455175 hartree, G_corr=1.202830 hartree, no imaginary frequencies
Ni    -1.580484    -0.051234    -0.072933
 N    -3.040263     1.225848    -0.428131
Br     0.106323     0.177454    -1.853777
 N    -3.076566    -1.298553     0.264309
Br    -0.106260     0.174209     1.853972
 C    -2.938975    -2.655656     0.661012
 C    -2.894352     2.570658    -0.872340
 C    -5.596387     1.185866    -0.248190
 C    -7.803567     0.078629     0.037738
 C    -5.638076    -1.124694     0.269382
 C    -3.186790    -3.038602     1.991699
 C    -4.241457    -0.710718     0.159696
 C    -2.602467     3.572633     0.066124
 C    -2.847161     4.166856    -2.660260
 H    -2.913830     4.403914    -3.715280
 C    -2.973033     2.840204    -2.250529
 C    -3.162835     1.725791    -3.263877
 C    -2.482246     4.883194    -0.394648
 H    -2.270106     5.675731     0.313035
 C    -4.216915     0.704516    -0.202571
 C    -2.454072    -3.569247    -0.295679
 C    -6.210999     2.395184    -0.493601
 H    -5.639652     3.286952    -0.714237
 C    -6.301258    -2.312754     0.491571
 H    -5.765435    -3.236700     0.662907
 C    -2.291316    -4.898054     0.088003
 H    -1.926295    -5.618936    -0.632485
 C    -7.717822    -2.304846     0.496107
 H    -8.236362    -3.239011     0.674567
 C    -6.404002     0.049651     0.028738
 C    -2.579527    -5.308990     1.384258
 H    -2.527357     6.209716    -2.082235
 C    -2.426283     3.247029     1.536360
 C    -1.126451     3.838014     2.094582
 H    -2.349933     2.162196     1.624848
 C    -3.644536     3.701290     2.353102
 C    -4.608194     1.657911    -3.779243
 C    -8.408050     1.338538    -0.215032
 H    -9.488193     1.426519    -0.214647
 C    -3.007907    -4.382527     2.323644
 H    -3.191897    -4.702032     3.343040
 C    -2.157955    -3.105498    -1.708328
 C    -0.994336    -3.852522    -2.361427
 H    -1.868036    -2.052789    -1.646712
 C    -8.457223    -1.157462     0.287588
 H    -9.539884    -1.199686     0.307020
 C    -2.620829     5.184977    -1.742711
 C    -3.554370    -2.042757     3.078211
 C    -7.625859     2.449092    -0.464793
 H    -8.108556     3.399770    -0.655885
 C    -2.421682    -1.946233     4.112480
 H    -2.662950    -1.191230     4.865026
 H    -1.481591    -1.668906     3.636326
 H    -2.281830    -2.902142     4.623780
 H    -2.446638    -6.346494     1.666936
 C    -3.424276    -3.172405    -2.576593
 H    -3.223653    -2.769839    -3.572692
 H    -4.238540    -2.596124    -2.133147
 H    -3.761768    -4.206732    -2.685247
 H    -0.760263    -3.393306    -3.323922
 H    -1.234439    -4.902533    -2.548363
 H    -0.097549    -3.811224    -1.741533
 H    -4.716031     0.837360    -4.493247
 H    -4.879871     2.587451    -4.287162
 H    -5.316837     1.498435    -2.966392
 H    -4.561483     3.235532     1.986259
 H    -3.769540     4.786004     2.293257
 H    -3.519788     3.430995     3.404721
 H    -1.139183     4.930655     2.076888
 H    -0.263163     3.496838     1.522695
 H    -0.988865     3.522319     3.131120
 C    -2.181618     1.853070    -4.435794
 H    -2.941645     0.785950    -2.754188
 H    -2.399043     2.732552    -5.047127
 H    -2.258248     0.974665    -5.081116
 H    -1.154635     1.926347    -4.077101
 C    -4.877473    -2.394389     3.771541
 H    -3.663093    -1.059252     2.620153
 H    -4.811543    -3.364552     4.270539
 H    -5.705638    -2.430910     3.063379
 H    -5.111463    -1.644216     4.530737
Ni     1.580367    -0.052131     0.072597
 N     3.076816    -1.298468    -0.264834
 N     3.039695     1.225811     0.428236
 C     2.893602     2.570360     0.873203
 C     2.939747    -2.655543    -0.661835
 C     5.638282    -1.123624    -0.270182
 C     7.803369     0.080360    -0.038028
 C     5.595819     1.186675     0.248469
 C     2.971576     2.838925     2.251635
 C     4.216485     0.704876     0.202547
 C     2.455557    -3.569627     0.294740
 C     3.008935    -4.381893    -2.325010
 H     3.192777    -4.701013    -3.344553
 C     3.187388    -3.038007    -1.992694
 C     3.554378    -2.041649    -3.078934
 C     2.293226    -4.898385    -0.089308
 H     1.928760    -5.619639     0.631091
 C     4.241548    -0.710199    -0.160204
 C     2.602380     3.573047    -0.064688
 C     6.301903    -2.311322    -0.493033
 H     5.766417    -3.235386    -0.664793
 C     6.209999     2.396069     0.494574
 H     5.638341     3.287516     0.715703
 C     2.482215     4.883315     0.396955
 H     2.270608     5.676383    -0.310295
 C     7.624840     2.450486     0.465824
 H     8.107207     3.401221     0.657456
 C     6.403818     0.050884    -0.029016
 C     2.620152     5.184125     1.745298
 H     2.448619    -6.346280    -1.668732
 C     2.159740    -3.106512     1.707661
 C     0.996065    -3.853645     2.360565
 H     1.869992    -2.053743     1.646600
 C     3.426205    -3.174058     2.575666
 C     4.877095    -2.392963    -3.773148
 C     8.457475    -1.155360    -0.288569
 H     9.540149    -1.197180    -0.308068
 C     2.845740     4.165301     2.662254
 H     2.911848     4.401578     3.717480
 C     2.426669     3.248535    -1.535221
 C     1.126943     3.839919    -2.093302
 H     2.350389     2.163771    -1.624535
 C     8.407408     1.340341     0.215430
 H     9.487522     1.428697     0.215086
 C     2.581180    -5.308810    -1.385778
 C     3.160651     1.723691     3.264215
 C     7.718467    -2.302889    -0.497669
 H     8.237330    -3.236774    -0.676659
 C     2.179705     1.850865     4.436355
 H     2.255620     0.971840     5.080915
 H     1.152748     1.925350     4.077835
 H     2.397984     2.729623     5.048426
 H     2.526720     6.208647     2.085490
 C     3.645091     3.703496    -2.351317
 H     3.520583     3.434058    -3.403184
 H     4.561967     3.237462    -1.984655
 H     3.770053     4.788164    -2.290563
 H     0.989487     3.524860    -3.130053
 H     1.139750     4.932550    -2.074936
 H     0.263551     3.498460    -1.521741
 H     5.110707    -1.642394    -4.532068
 H     4.810902    -3.362858    -4.272626
 H     5.705622    -2.429866    -3.065424
 H     4.240453    -2.597632     2.132374
 H     3.763604    -4.208480     2.683705
 H     3.225816    -2.772001     3.572019
 H     1.235959    -4.903811     2.546897
 H     0.099190    -3.811791     1.740835
 H     0.762243    -3.394884     3.323343
 C     2.421077    -1.944575    -4.112477
 H     3.663399    -1.058375    -2.620455
 H     2.280735    -2.900296    -4.623996
 H     2.661998    -1.189358    -4.864919
 H     1.481332    -1.667230    -3.635645
 C     4.606034     1.654282     3.779308
 H     2.938637     0.784404     2.753862
 H     4.878522     2.583238     4.287862
 H     5.314440     1.494853     2.966243
 H     5.713325     0.833112     4.492682

