83
1 HF: -3912.97083552 G: -3912.408396
Ni     0.000000     0.000000     0.000000
 S     0.000000    -0.000000     5.137833
 N     1.398352     0.000000     1.327241
 N    -1.270784     0.586085     1.331603
 N    -1.399844    -0.010346    -1.322695
 N     1.271028    -0.572808    -1.339200
 N     0.480725     1.646126     7.097990
 C     2.758523    -0.032260     1.107063
 C     3.469401    -0.064297     2.357958
 H     4.545099    -0.096006     2.456556
 C     2.534225    -0.104725     3.341572
 H     2.685998    -0.159575     4.409851
 C     1.251312    -0.019834     2.694465
 C     0.043151     0.176789     3.364885
 C    -1.122561     0.558111     2.697385
 C    -2.278470     1.119614     3.345464
 H    -2.408787     1.203891     4.414675
 C    -3.107506     1.549806     2.359749
 H    -4.058436     2.052247     2.462487
 C    -2.502718     1.169018     1.110852
 C    -3.144257     1.252241    -0.120644
 C    -2.629535     0.597248    -1.243451
 C    -3.399160     0.339550    -2.429867
 H    -4.398810     0.708210    -2.610549
 C    -2.643396    -0.470507    -3.218478
 H    -2.889632    -0.881958    -4.187114
 C    -1.389809    -0.654497    -2.539947
 C    -0.277934    -1.253690    -3.129071
 C     0.993914    -1.116197    -2.574556
 C     2.210459    -1.411162    -3.279753
 H     2.266848    -1.856087    -4.262767
 C     3.232982    -0.980451    -2.493618
 H     4.292347    -1.009139    -2.703330
 C     2.643779    -0.509107    -1.270163
 C     3.380538    -0.178998    -0.129462
 C     0.440585     1.615667     5.763710
 C     0.708309     2.726606     4.955593
 H     0.661709     2.657423     3.874682
 C     1.034420     3.922686     5.587220
 H     1.248639     4.806813     4.993309
 C     1.081760     3.973000     6.980855
 H     1.332189     4.887759     7.507683
 C     0.795498     2.806782     7.686253
 H     0.818515     2.796296     8.773951
 C    -4.459392     1.944845    -0.236744
 C    -5.621102     1.422032     0.347148
 H    -5.570193     0.486225     0.897574
 C    -6.844220     2.076939     0.210564
 H    -7.732245     1.644474     0.666018
 C    -6.950398     3.275632    -0.507074
 C    -5.787779     3.790288    -1.095059
 H    -5.839748     4.715398    -1.664745
 C    -4.562822     3.137042    -0.966150
 H    -3.675875     3.556829    -1.433864
 C    -8.266452     3.998238    -0.622913
 H    -8.400271     4.700786     0.208862
 H    -9.108676     3.300546    -0.598635
 H    -8.325046     4.575804    -1.550079
 C    -0.447595    -1.956688    -4.434907
 C    -1.033668    -3.229580    -4.467990
 H    -1.350069    -3.695961    -3.538685
 C    -1.205957    -3.899996    -5.679699
 H    -1.657892    -4.888070    -5.688380
 C    -0.799468    -3.304071    -6.874590
 H    -0.934792    -3.825257    -7.818202
 C    -0.220701    -2.033809    -6.851717
 H     0.092930    -1.560236    -7.778002
 C    -0.045690    -1.364345    -5.640047
 H     0.397065    -0.371932    -5.626868
 C     4.868070    -0.100378    -0.197053
 C     5.657048    -1.240873    -0.397514
 H     5.179604    -2.211265    -0.505386
 C     7.047581    -1.147617    -0.436683
 H     7.636564    -2.050112    -0.583614
 C     7.698333     0.083283    -0.281790
 C     6.905447     1.219599    -0.074035
 H     7.381383     2.188774     0.057589
 C     5.514827     1.131687    -0.029904
 H     4.922476     2.028241     0.134213
 C     9.198797     0.186081    -0.356508
 H     9.523232     0.432265    -1.375047
 H     9.677965    -0.757411    -0.079796
 H     9.578738     0.971092     0.304131
83
1)+. HF: -3912.76643345 G: -3912.204135
Ni     0.000000     0.000000     0.000000
 S    -0.000000    -0.000000     5.102479
 N     1.425423     0.000000     1.292644
 N    -1.219832     0.670634     1.334157
 N    -1.432598    -0.039376    -1.269785
 N     1.221984    -0.630257    -1.357599
 N     1.609697     0.822833     6.991832
 C     2.765918    -0.110433     1.049447
 C     3.491333    -0.299867     2.273852
 H     4.560007    -0.437898     2.349190
 C     2.566681    -0.344326     3.272515
 H     2.737411    -0.509785     4.325924
 C     1.295470    -0.093631     2.659435
 C     0.112162     0.210253     3.345929
 C    -1.028506     0.705606     2.688418
 C    -2.071530     1.450039     3.333142
 H    -2.137169     1.636820     4.394816
 C    -2.885966     1.911489     2.343457
 H    -3.751337     2.548676     2.444948
 C    -2.382863     1.371452     1.113344
 C    -3.051904     1.421802    -0.118606
 C    -2.625457     0.623188    -1.200275
 C    -3.467274     0.274549    -2.308203
 H    -4.465137     0.652484    -2.475759
 C    -2.777063    -0.637719    -3.048962
 H    -3.083681    -1.124811    -3.963109
 C    -1.499364    -0.794091    -2.415462
 C    -0.405229    -1.419695    -3.025969
 C     0.905461    -1.205029    -2.561125
 C     2.089110    -1.468532    -3.324858
 H     2.119677    -1.936750    -4.297089
 C     3.135269    -0.978269    -2.602253
 H     4.177772    -0.958294    -2.881089
 C     2.593055    -0.528018    -1.353313
 C     3.361871    -0.212995    -0.222346
 C     1.177969     1.172237     5.782676
 C     1.525577     2.364329     5.139359
 H     1.125205     2.617447     4.163753
 C     2.397878     3.220847     5.803427
 H     2.698189     4.155537     5.339041
 C     2.865020     2.872430     7.071037
 H     3.542869     3.516894     7.620548
 C     2.432758     1.669762     7.624541
 H     2.762281     1.361860     8.613936
 C    -4.275526     2.231683    -0.287111
 C    -5.412457     2.055038     0.518696
 H    -5.422358     1.277937     1.277211
 C    -6.549826     2.829815     0.314098
 H    -7.425846     2.658464     0.934443
 C    -6.590152     3.818066    -0.679890
 C    -5.454767     3.985493    -1.485642
 H    -5.459543     4.739534    -2.268748
 C    -4.321723     3.199523    -1.305846
 H    -3.454653     3.349350    -1.943040
 C    -7.805848     4.682979    -0.865288
 H    -7.726799     5.592587    -0.257239
 H    -8.717588     4.163165    -0.558394
 H    -7.918102     4.996299    -1.907017
 C    -0.645226    -2.232542    -4.244757
 C    -1.367574    -3.430930    -4.132815
 H    -1.724519    -3.753821    -3.158820
 C    -1.610508    -4.213965    -5.260125
 H    -2.159277    -5.145676    -5.158289
 C    -1.154317    -3.800565    -6.512706
 H    -1.350358    -4.407902    -7.391528
 C    -0.451895    -2.600105    -6.634017
 H    -0.108292    -2.264770    -7.608273
 C    -0.192578    -1.821206    -5.507620
 H     0.335205    -0.877758    -5.611959
 C     4.832550    -0.089044    -0.309862
 C     5.652661    -1.130472    -0.774022
 H     5.211286    -2.081134    -1.058028
 C     7.034597    -0.974087    -0.818956
 H     7.649848    -1.803028    -1.159704
 C     7.646535     0.224569    -0.425326
 C     6.823589     1.257591     0.045019
 H     7.269852     2.195987     0.364610
 C     5.443073     1.102809     0.116645
 H     4.827843     1.919015     0.485003
 C     9.136617     0.401638    -0.519984
 H     9.413818     0.811856    -1.498845
 H     9.660450    -0.551325    -0.405307
 H     9.506005     1.094918     0.240752
83
1fus)+. HF: -3912.76682880 G: -3912.199630
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.402637
 C     1.228463    -0.000000     2.079601
 C     2.429405     0.013466     1.370026
 C     2.419083     0.016392    -0.025761
 C     1.201338     0.005851    -0.708448
 C    -1.271768    -0.024154     2.177630
 C    -2.163055     1.046901     2.098625
 N    -3.378125     1.112826     2.751475
 C    -4.021322     2.198965     2.213665
 C    -3.196921     2.839450     1.230320
 C    -2.022532     2.151037     1.192733
Ni    -3.951582     0.022489     4.223868
 N    -5.277047     1.366746     4.689497
 C    -5.998090     1.464916     5.842807
 C    -7.012367     2.475526     5.742895
 C    -6.928608     2.978323     4.481045
 C    -5.816222     2.328050     3.843954
 C    -5.815567     0.594287     6.929420
 C    -5.156152    -0.600144     6.798212
 C    -5.292491    -1.649887     7.873625
 N    -6.738569    -1.793277     8.296491
 C    -7.417053    -0.676455     8.667396
 S    -6.646335     0.890827     8.469346
 C    -4.689223    -2.823024     7.210288
 C    -4.211199    -2.408418     5.976032
 N    -4.494644    -1.057734     5.718307
 C    -7.308290    -3.017855     8.378723
 C    -8.575064    -3.176516     8.898957
 C    -9.271763    -2.049684     9.341964
 C    -8.693591    -0.794085     9.213464
 C    -3.427941    -3.220798     5.124235
 C    -2.659826    -2.657770     4.114633
 N    -2.654437    -1.321707     3.752492
 C    -1.601289    -1.183469     2.885181
 C    -0.945103    -2.448810     2.678242
 C    -1.632692    -3.371372     3.397469
 C    -5.257968     2.717192     2.636527
 C    -5.901242     3.773440     1.808986
 C    -6.363224     3.463423     0.521731
 C    -6.968189     4.435873    -0.271559
 C    -7.119263     5.752857     0.182966
 C    -6.647003     6.059729     1.465642
 C    -6.048721     5.089475     2.268152
 C    -7.740496     6.809959    -0.690647
 C    -3.348202    -4.675674     5.425297
 C    -4.470147    -5.493813     5.228356
 C    -4.415666    -6.857699     5.508625
 C    -3.246969    -7.450843     6.004681
 C    -2.133946    -6.626224     6.215514
 C    -2.179026    -5.262806     5.928732
 C    -3.181394    -8.929568     6.278940
 H    -7.717997     2.732477     6.520355
 H    -7.549645     3.736506     4.026604
 H    -3.470434     3.726007     0.676487
 H    -1.149308     2.356305     0.590922
 H    -0.096281    -2.605154     2.027960
 H    -1.452397    -4.434235     3.465782
 H    -4.462124    -3.770001     7.677170
 H    -9.226382     0.104908     9.500927
 H   -10.268590    -2.147519     9.759161
 H    -9.001573    -4.170549     8.957818
 H    -6.707845    -3.844389     8.022079
 H    -6.259756     2.448962     0.145533
 H    -7.329883     4.165232    -1.260869
 H    -6.745119     7.074580     1.844133
 H    -5.677366     5.360347     3.252817
 H    -6.980342     7.295222    -1.315053
 H    -8.219357     7.591147    -0.093386
 H    -8.489787     6.382467    -1.363196
 H    -1.303869    -4.645038     6.112087
 H    -1.216978    -7.054855     6.613292
 H    -5.296879    -7.471560     5.336823
 H    -5.388086    -5.059482     4.840579
 H    -2.481125    -9.155161     7.088299
 H    -2.840078    -9.474592     5.390370
 H    -4.162388    -9.330145     6.550227
 H     1.239371    -0.000580     3.166289
 H     3.372616     0.021472     1.909151
 H     3.354323     0.023409    -0.578397
 H     1.184725    -0.001817    -1.794734
 H    -0.944871    -0.021358    -0.536004
 H    -4.774600    -1.345056     8.797249
83
1fus)2+ HF: -3912.57435703 G: -3912.001388
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.403256
 C     1.226607     0.000000     2.087208
 C     2.426864     0.028218     1.380694
 C     2.418399     0.035608    -0.015642
 C     1.204037     0.015164    -0.702948
 C    -1.260892    -0.028216     2.183475
 C    -2.223979     0.942646     2.038492
 N    -3.447448     0.948357     2.708949
 C    -4.192757     1.893772     2.091265
 C    -3.442166     2.538869     1.034302
 C    -2.204855     1.991773     1.042729
Ni    -3.829743     0.041093     4.341758
 N    -5.249173     1.297296     4.693778
 C    -5.903313     1.507037     5.870805
 C    -7.050038     2.369750     5.688180
 C    -7.106722     2.652778     4.366983
 C    -5.941837     2.043503     3.754068
 C    -5.535278     0.882334     7.063365
 C    -4.746584    -0.247318     7.057732
 C    -4.594933    -1.078997     8.305680
 N    -5.884589    -1.254088     9.033177
 C    -6.655248    -0.157693     9.277433
 S    -6.203051     1.405462     8.616724
 C    -3.954956    -2.304692     7.761596
 C    -3.697318    -2.082870     6.444777
 N    -4.158516    -0.820432     6.004993
 C    -6.234864    -2.472653     9.519225
 C    -7.347138    -2.627321    10.315576
 C    -8.124911    -1.508330    10.621623
 C    -7.781847    -0.274188    10.088605
 C    -2.952458    -2.998770     5.619471
 C    -2.362139    -2.554813     4.464530
 N    -2.447481    -1.242177     3.972845
 C    -1.507412    -1.163204     3.013684
 C    -0.835049    -2.428346     2.823924
 C    -1.407512    -3.305663     3.681498
 C    -5.488676     2.316519     2.479062
 C    -6.266690     3.161433     1.538886
 C    -6.656081     2.634849     0.299000
 C    -7.386338     3.407447    -0.601484
 C    -7.735558     4.731543    -0.305952
 C    -7.330871     5.256289     0.929403
 C    -6.609649     4.488106     1.839736
 C    -8.496722     5.576581    -1.291097
 C    -2.771522    -4.378701     6.115317
 C    -3.894560    -5.184888     6.365712
 C    -3.738776    -6.495250     6.809055
 C    -2.468526    -7.036096     7.047883
 C    -1.352242    -6.217033     6.819686
 C    -1.494755    -4.914401     6.355429
 C    -2.299957    -8.441955     7.553606
 H    -7.736510     2.665859     6.468782
 H    -7.849551     3.235037     3.841672
 H    -3.818755     3.337727     0.412188
 H    -1.358670     2.244826     0.421326
 H    -0.061971    -2.613607     2.092512
 H    -1.192759    -4.357144     3.800886
 H    -3.603804    -3.150372     8.334005
 H    -8.388673     0.605728    10.268178
 H    -9.004182    -1.602495    11.249925
 H    -7.592462    -3.613730    10.689845
 H    -5.592580    -3.301328     9.257453
 H    -6.402249     1.608869     0.045427
 H    -7.690716     2.971851    -1.549929
 H    -7.579389     6.284071     1.182749
 H    -6.289982     4.928770     2.780148
 H    -7.822265     6.264328    -1.815127
 H    -9.254643     6.186401    -0.790115
 H    -8.993279     4.961109    -2.045689
 H    -0.613588    -4.296505     6.209020
 H    -0.354918    -6.604609     7.011412
 H    -4.621321    -7.109107     6.968347
 H    -4.891494    -4.796171     6.177350
 H    -1.995485    -8.440951     8.606886
 H    -1.522371    -8.972270     6.994966
 H    -3.229791    -9.010754     7.474935
 H     1.237466    -0.003515     3.173834
 H     3.368749     0.043624     1.921149
 H     3.354785     0.050529    -0.565615
 H     1.191303     0.005529    -1.788853
 H    -0.941724    -0.042159    -0.539554
 H    -3.917099    -0.560858     9.005564
82
1fus+ HF: -3912.19933017 G: -3911.641911
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.401022
 C     1.235253     0.000000     2.065807
 C     2.428798     0.007494     1.348042
 C     2.434519     0.016510    -0.054316
 C     1.199087     0.013629    -0.712671
 C    -1.290227    -0.020940     2.144316
 C    -2.061020    -1.189682     2.112629
 N    -3.322841    -1.326838     2.653573
 C    -3.636215    -2.644362     2.525273
 C    -2.551482    -3.353615     1.916667
 C    -1.577071    -2.437660     1.626582
 C    -4.888667    -3.194198     2.760570
 S    -5.097222    -4.935950     2.680897
 C    -3.641505    -5.523539     1.943981
 N    -2.561881    -4.740939     1.643228
 C    -3.593897    -6.899648     1.680341
 C    -2.473678    -7.464979     1.108271
 C    -1.381027    -6.642901     0.793290
 C    -1.451308    -5.304712     1.068252
Ni    -4.402748     0.031377     3.499881
 N    -2.841459     1.141350     3.666445
 C    -2.699816     2.254676     4.455971
 C    -1.427214     2.885331     4.218786
 C    -0.811081     2.171460     3.242385
 C    -1.669216     1.054633     2.940700
 C    -6.020094    -2.418028     2.993517
 N    -5.974331    -1.079604     3.304181
 C    -7.289865    -0.677225     3.345954
 C    -8.160348    -1.766770     2.997800
 C    -7.373037    -2.862635     2.824526
 C    -7.730903     0.565228     3.807103
 C    -9.181565     0.900818     3.790034
 C    -9.643425     1.946896     2.980771
 C   -10.997621     2.279071     2.947984
 C   -11.932809     1.588846     3.728143
 C   -11.463957     0.549001     4.543817
 C   -10.113946     0.207537     4.575896
 C    -3.686946     2.807321     5.274743
 C    -5.016180     2.401662     5.162441
 N    -5.466211     1.378389     4.358650
 C    -6.838648     1.468883     4.384135
 C    -7.255146     2.557862     5.228027
 C    -6.126902     3.103620     5.750886
 C   -13.391966     1.959514     3.712266
 C     3.730884     0.014604    -0.820021
 H    -7.682645    -3.862368     2.550550
 H    -9.234950    -1.702147     2.910102
 H    -8.282901     2.828156     5.423743
 H    -6.044313     3.920995     6.452363
 C    -3.314511     3.922786     6.190444
 H    -1.083092     3.784713     4.709152
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 H    -0.613028    -2.571082     1.161050
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 H    -2.445203    -8.529199     0.902095
 H    -0.480896    -7.038940     0.339470
 H    -0.640345    -4.625506     0.852744
 H    -8.938577     2.496837     2.362605
 H   -11.330829     3.088484     2.302624
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 H    -9.777016    -0.594390     5.227553
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 H   -13.628653     2.612504     2.868015
 H     1.260079    -0.015869     3.152204
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 H     4.422962     0.768226    -0.430514
 H     3.567955     0.217679    -1.881720
 C    -2.500340     3.660909     7.301917
 C    -2.132509     4.688589     8.170569
 C    -2.566108     5.994146     7.934693
 C    -3.368673     6.266485     6.825376
 C    -3.741931     5.238260     5.959445
 H    -2.162560     2.644988     7.488762
 H    -1.507252     4.468007     9.031280
 H    -2.278063     6.795420     8.609350
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 H    -4.356248     5.457518     5.090309
82
1fus+)+. HF: -3911.98816500 G: -3911.428411
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.406120
 C     1.235542     0.000000     2.074919
 C     2.427235     0.011328     1.357298
 C     2.433347     0.043020    -0.044554
 C     1.197099     0.034939    -0.707002
 C    -1.282721    -0.016395     2.137845
 C    -2.169197    -1.104356     1.908326
 N    -3.465936    -1.162643     2.337081
 C    -3.921402    -2.389475     1.961787
 C    -2.874535    -3.133439     1.335177
 C    -1.775124    -2.313502     1.276681
 C    -5.255335    -2.778161     1.981287
 S    -5.696197    -4.381248     1.477687
 C    -4.226912    -5.086529     0.869564
 N    -3.017485    -4.449189     0.851374
 C    -4.334982    -6.393282     0.383036
 C    -3.223755    -7.042929    -0.117912
 C    -1.991007    -6.376499    -0.126097
 C    -1.915211    -5.097898     0.358293
Ni    -4.421384     0.119768     3.441883
 N    -2.734716     0.984684     3.852930
 C    -2.510514     1.926321     4.806441
 C    -1.223222     2.541131     4.635202
 C    -0.663376     1.970008     3.534949
 C    -1.578881     0.954220     3.089377
 C    -6.307755    -1.904071     2.315987
 N    -6.119921    -0.728789     2.983177
 C    -7.374430    -0.167341     3.075245
 C    -8.336130    -0.972007     2.377116
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 C    -7.681654     0.944062     3.869861
 C    -9.062106     1.458572     3.945889
 C    -9.307898     2.819339     3.684721
 C   -10.600068     3.327401     3.736232
 C   -11.689350     2.511251     4.078307
 C   -11.434558     1.163733     4.368604
 C   -10.148163     0.638597     4.294661
 C    -3.448223     2.350056     5.781727
 C    -4.807952     2.076593     5.640602
 N    -5.354809     1.358785     4.595120
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 C    -7.025255     2.349938     5.839003
 C    -5.848380     2.641170     6.456166
 C   -13.085312     3.066551     4.118838
 C     3.723930     0.104402    -0.812439
 H    -8.084018    -2.908719     1.374748
 H    -9.378057    -0.728562     2.235267
 H    -8.024859     2.610885     6.154001
 H    -5.699113     3.195118     7.370743
 C    -2.955110     3.182166     6.901753
 H    -0.826498     3.337329     5.247810
 H     0.284518     2.206804     3.075485
 H    -0.793023    -2.498732     0.871073
 H    -5.304303    -6.879125     0.404747
 H    -3.309824    -8.055187    -0.496816
 H    -1.091378    -6.847206    -0.503249
 H    -0.989744    -4.542430     0.385717
 H    -8.482993     3.472318     3.413721
 H   -10.766936     4.377561     3.510261
 H   -12.254868     0.515389     4.665339
 H    -9.977867    -0.401886     4.554866
 H   -13.759145     2.416531     4.682559
 H   -13.489524     3.164688     3.104035
 H   -13.104361     4.062633     4.571185
 H     1.262376    -0.047962     3.159509
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 H     1.170532     0.057461    -1.793487
 H    -0.942980     0.004908    -0.539973
 H     4.534315    -0.392929    -0.272601
 H     4.026972     1.146832    -0.969382
 H     3.626028    -0.358617    -1.798051
 C    -1.963885     2.668737     7.755944
 C    -1.490008     3.429070     8.822121
 C    -1.977252     4.720413     9.034086
 C    -2.944401     5.247504     8.176437
 C    -3.437086     4.483400     7.120842
 H    -1.583837     1.663592     7.596586
 H    -0.737999     3.013229     9.486112
 H    -1.599796     5.315941     9.860089
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 H    -4.171302     4.907804     6.442704
82
1fus+)2+ HF: -3911.74552985 G: -3911.181725
 C     0.000000     0.000000     0.000000
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 C     1.239731     0.000000     2.082595
 C     2.427435     0.020535     1.367313
 C     2.432303     0.065887    -0.036735
 C     1.195634     0.058770    -0.702539
 C    -1.273541    -0.012414     2.132520
 C    -2.216171    -1.059610     1.806794
 N    -3.512130    -1.069809     2.193986
 C    -4.016799    -2.263036     1.758152
 C    -2.983519    -3.035067     1.139966
 C    -1.848596    -2.261434     1.143023
 C    -5.359264    -2.570746     1.703138
 S    -5.884537    -4.097616     1.120663
 C    -4.425389    -4.901413     0.611057
 N    -3.181342    -4.325447     0.625652
 C    -4.590035    -6.203432     0.135296
 C    -3.500935    -6.909533    -0.341427
 C    -2.239043    -6.302024    -0.335104
 C    -2.104394    -5.027851     0.150717
Ni    -4.409979     0.113573     3.404494
 N    -2.707621     0.833710     3.941368
 C    -2.440821     1.594522     5.020448
 C    -1.121420     2.156551     4.955664
 C    -0.592894     1.762918     3.766359
 C    -1.542183     0.857048     3.173204
 C    -6.373362    -1.614567     2.028327
 N    -6.129549    -0.542654     2.811418
 C    -7.328083     0.155030     2.845714
 C    -8.281485    -0.465868     1.970018
 C    -7.700378    -1.609437     1.502487
 C    -7.579592     1.203194     3.729637
 C    -8.863944     1.884377     3.781070
 C    -8.893195     3.296871     3.846980
 C   -10.100862     3.974860     3.839324
 C   -11.324770     3.282401     3.830167
 C   -11.292517     1.876232     3.813662
 C   -10.093021     1.185995     3.774741
 C    -3.384754     1.809037     6.092259
 C    -4.740109     1.659958     5.864131
 N    -5.290449     1.216436     4.669958
 C    -6.590409     1.558184     4.719950
 C    -6.916654     2.198431     5.964439
 C    -5.766738     2.238156     6.691773
 C   -12.627895     4.018640     3.882821
 C     3.725424     0.087553    -0.796336
 H    -8.125928    -2.330800     0.818302
 H    -9.263614    -0.089691     1.728578
 H    -7.895430     2.553632     6.250662
 H    -5.608104     2.682917     7.663419
 C    -2.921622     2.210233     7.428735
 H    -0.656608     2.784913     5.698176
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 H   -12.990300     4.067744     4.917634
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 H     3.576518     0.382147    -1.837518
 C    -3.263239     1.384338     8.519108
 C    -2.835431     1.706605     9.803095
 C    -2.096624     2.870201    10.022475
 C    -1.783191     3.712538     8.951005
 C    -2.177662     3.382685     7.659852
 H    -3.830725     0.474743     8.346202
 H    -3.082830     1.050856    10.632020
 H    -1.772024     3.126488    11.026335
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83
1)2+ HF: -3912.54496095 G: -3911.979802
Ni     0.000000     0.000000     0.000000
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 N    -1.513572    -0.031685    -1.139375
 N     1.071436    -0.773812    -1.383338
 N     1.104925    -2.432101     4.738152
 C     2.799242    -0.099150     0.845015
 C     3.619265    -0.231420     2.014199
 H     4.695540    -0.319240     2.021254
 C     2.773597    -0.263999     3.084051
 H     3.042694    -0.332451     4.127368
 C     1.452998    -0.080282     2.560958
 C     0.310656     0.257956     3.280703
 C    -0.749551     1.013987     2.630000
 C    -1.548154     2.024188     3.262704
 H    -1.472814     2.344422     4.292398
 C    -2.353632     2.532251     2.287631
 H    -3.056557     3.346479     2.378200
 C    -2.106043     1.758835     1.099063
 C    -2.883761     1.711159    -0.041255
 C    -2.647360     0.678531    -1.029855
 C    -3.651999     0.201208    -1.940444
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 H    -3.535770    -1.430568    -3.409777
 C    -1.740530    -0.961780    -2.145517
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 C     1.737147    -1.671357    -3.389455
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 C     2.847872    -1.129762    -2.813492
 H     3.846144    -1.095976    -3.221935
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 C     3.297502    -0.252167    -0.495161
 C     1.074185    -1.338257     5.489800
 C     1.708739    -1.186985     6.721273
 H     1.634708    -0.263592     7.285897
 C     2.447663    -2.274692     7.189256
 H     2.964704    -2.212402     8.141547
 C     2.512335    -3.428447     6.414193
 H     3.077741    -4.294520     6.741158
 C     1.826038    -3.459039     5.196398
 H     1.847635    -4.345988     4.568528
 C    -4.034640     2.594931    -0.241679
 C    -5.013793     2.791903     0.752095
 H    -4.965930     2.226390     1.677226
 C    -6.087164     3.642036     0.523894
 H    -6.847359     3.753542     1.292325
 C    -6.215847     4.345305    -0.684062
 C    -5.243661     4.137392    -1.675951
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 C    -4.184462     3.263979    -1.473284
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 C    -7.356066     5.295972    -0.904567
 H    -7.118415     6.278280    -0.477615
 H    -8.269491     4.943392    -0.417619
 H    -7.558583     5.440267    -1.968744
 C    -1.109742    -2.662223    -3.814898
 C    -1.886423    -3.768808    -3.426693
 H    -2.177090    -3.882284    -2.386457
 C    -2.250671    -4.732871    -4.363618
 H    -2.834316    -5.592733    -4.049252
 C    -1.871080    -4.590277    -5.698692
 H    -2.162675    -5.338013    -6.430109
 C    -1.123183    -3.478859    -6.096178
 H    -0.847986    -3.351191    -7.138686
 C    -0.733445    -2.523984    -5.162092
 H    -0.184225    -1.646353    -5.487959
 C     4.742099    -0.099506    -0.696590
 C     5.536744    -1.095791    -1.295395
 H     5.094223    -2.047528    -1.571595
 C     6.901913    -0.901340    -1.459500
 H     7.501499    -1.696600    -1.894034
 C     7.521928     0.294034    -1.063484
 C     6.726913     1.280687    -0.458343
 H     7.182332     2.213499    -0.136898
 C     5.368298     1.083746    -0.255025
 H     4.776127     1.863886     0.214479
 C     8.989388     0.515222    -1.288571
 H     9.158150     0.964839    -2.275086
 H     9.545326    -0.425613    -1.259558
 H     9.410898     1.195404    -0.543754
73
2 HF: -3681.99488030 G: -3681.508407
Ni     0.000000     0.000000     0.000000
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 N    -1.299634     0.505274     1.335844
 N    -0.160372    -2.609162     4.433704
 C     0.016591     0.092447     3.365036
 C     1.244102     0.032281     2.702956
 C     2.522594     0.108765     3.357382
 H     2.667088     0.154921     4.426837
 C     3.460614     0.164059     2.376724
 H     4.531935     0.253248     2.484310
 C     2.762974     0.045030     1.124889
 C     3.398678    -0.137155    -0.100266
 C     2.673752    -0.496244    -1.238434
 C     3.275645    -1.009369    -2.441722
 H     4.339603    -1.094883    -2.611391
 C     2.255721    -1.380426    -3.262063
 H     2.306038    -1.815648    -4.251797
 C     1.039377    -1.042115    -2.579080
 C    -0.208952    -1.084911    -3.172162
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 C    -1.329784    -0.500017    -2.611338
 C    -2.536115    -0.237710    -3.343092
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 C    -3.333522     0.499851    -2.524137
 H    -4.310926     0.909464    -2.734109
 C    -2.639645     0.617918    -1.267515
 C    -3.203823     1.145576    -0.104794
 C    -2.573691     0.990917     1.128999
 C    -3.247940     1.182942     2.385146
 H    -4.257800     1.551773     2.494210
 C    -2.396579     0.768143     3.358279
 H    -2.557581     0.746108     4.426093
 C    -1.173723     0.387767     2.701819
 C    -0.032117    -1.764071     5.451549
 C     0.069684    -2.170489     6.791112
 H     0.178844    -1.440431     7.587511
 C     0.029782    -3.531685     7.063158
 H     0.105040    -3.884074     8.087859
 C    -0.102969    -4.434814     6.004900
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 C    -0.190983    -3.921017     4.715557
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 C     4.884567    -0.054876    -0.193240
 C     5.488788     0.999372    -0.892322
 H     4.866209     1.763175    -1.351344
 C     6.876420     1.085396    -0.993865
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 C     7.708078     0.119015    -0.411999
 C     7.099304    -0.934951     0.281452
 H     7.718527    -1.700709     0.743113
 C     5.711792    -1.023077     0.390884
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 C     9.205383     0.198246    -0.551833
 H     9.533383    -0.248952    -1.498227
 H     9.710855    -0.337958     0.256310
 H     9.552159     1.235955    -0.546211
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 C    -5.706409     1.053432    -0.436556
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 C    -6.955575     1.672237    -0.460518
 H    -7.838526     1.077726    -0.684104
 C    -7.093598     3.042010    -0.199806
 C    -5.932637     3.772690     0.085911
 H    -6.006077     4.839216     0.286410
 C    -4.681639     3.158129     0.116102
 H    -3.796367     3.748514     0.338216
 C    -8.447389     3.701413    -0.198599
 H    -8.882248     3.697835     0.808464
 H    -9.146560     3.179023    -0.857853
 H    -8.383506     4.744680    -0.521525
73
2)+. HF: -3681.79484287 G: -3681.307413
Ni     0.000000     0.000000     0.000000
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 N     1.128454    -2.381914     4.525086
 C     0.047567     0.126528     3.336534
 C     1.292025     0.137972     2.651147
 C     2.557448     0.421701     3.263168
 H     2.718938     0.611329     4.314382
 C     3.471981     0.466533     2.255778
 H     4.525649     0.690621     2.330247
 C     2.771323     0.134375     1.046305
 C     3.368662    -0.182049    -0.168978
 C     2.595454    -0.710727    -1.236754
 C     3.146634    -1.435700    -2.350322
 H     4.199067    -1.613971    -2.515871
 C     2.090245    -1.857966    -3.101037
 H     2.099229    -2.428570    -4.020114
 C     0.911734    -1.342904    -2.464890
 C    -0.336450    -1.302117    -3.048808
 H    -0.474823    -1.797001    -4.004353
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 C     1.062892    -1.404804     5.425106
 C     1.711879    -1.427041     6.663240
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 C     5.336668     0.698082    -1.417340
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 H     9.358062     1.188588    -1.560045
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 C    -5.526050     1.690717    -0.676364
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 C    -6.679878     2.468695    -0.681300
 H    -7.605321     2.040942    -1.058973
 C    -6.672255     3.787107    -0.204078
 C    -5.464752     4.298342     0.292154
 H    -5.426424     5.319528     0.662992
 C    -4.310728     3.521426     0.320932
 H    -3.387196     3.942817     0.708332
 C    -7.928716     4.613520    -0.192650
 H    -8.493121     4.444096     0.732535
 H    -8.585590     4.352210    -1.027136
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73
2)2+ HF: -3681.56874570 G: -3681.077055
Ni     0.000000     0.000000     0.000000
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 N     1.417734    -0.000000     1.291813
 N     1.199748    -0.780984    -1.261754
 N    -1.398115     0.067748    -1.313859
 N    -1.195297     0.740372     1.295100
 N     1.517566    -2.119926     4.415402
 C     0.043231     0.170985     3.315934
 C     1.311017     0.202808     2.605700
 C     2.561119     0.616577     3.187972
 H     2.716468     0.884392     4.222587
 C     3.461295     0.653195     2.171504
 H     4.496700     0.955596     2.219671
 C     2.775169     0.183918     0.992345
 C     3.350207    -0.215895    -0.192391
 C     2.531719    -0.859691    -1.206393
 C     3.055635    -1.733084    -2.232856
 H     4.099663    -1.968603    -2.376892
 C     1.985369    -2.190142    -2.933693
 H     1.969988    -2.854282    -3.787207
 C     0.824258    -1.549696    -2.363590
 C    -0.400880    -1.459963    -2.948911
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 C    -2.461023    -0.070318    -3.351001
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 C    -2.971447     1.581019    -0.213824
 C    -2.400856     1.294018     1.082962
 C    -3.148118     1.403556     2.308152
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 C     1.273103    -1.215734     5.360099
 C     1.883390    -1.187043     6.616310
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 C     2.814700    -2.185263     6.892064
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 H     3.816653    -3.929676     6.091695
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 H     2.618645    -3.785073     3.905671
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 C     5.256424     0.436930    -1.646098
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 C     7.565855     0.127101    -0.944543
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 H     7.811166    -0.840283     0.967098
 C     5.738795    -0.575186     0.500113
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 C     9.035242     0.236401    -1.230407
 H     9.363516    -0.597158    -1.863582
 H     9.626552     0.205460    -0.311894
 H     9.268283     1.160574    -1.766786
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 C    -5.335874     2.104488    -0.901816
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 C    -6.415798     2.978111    -0.920826
 H    -7.339910     2.667601    -1.400405
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 C    -5.143330     4.596597     0.329050
 H    -5.057871     5.572642     0.799200
 C    -4.071253     3.720328     0.386131
 H    -3.157421     4.022211     0.889919
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 H    -7.913076     5.318212     0.668350
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73
2fus)+. HF: -3681.78976435 G: -3681.296878
Ni     0.000000     0.000000     0.000000
 S     0.000000     0.000000     5.128384
 N     1.437501     0.000000     1.336326
 N     1.317949    -0.385571    -1.367892
 N    -1.432170    -0.008836    -1.319933
 N    -1.320622     0.379522     1.366167
 N    -2.568153    -0.482841     4.477969
 C     0.078680     0.071151     3.350802
 C     1.312922    -0.021911     2.697511
 C     2.590008     0.002325     3.348159
 H     2.754269    -0.015776     4.417238
 C     3.518237     0.098374     2.358672
 H     4.591886     0.166144     2.457241
 C     2.806514     0.055046     1.111454
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 C     2.689446    -0.317435    -1.284494
 C     3.296770    -0.705904    -2.528415
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 C     2.282809    -1.045181    -3.369576
 H     2.337671    -1.396520    -4.391674
 C     1.064055    -0.814483    -2.650897
 C    -0.187357    -0.890639    -3.233624
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 C    -3.334460     0.867045    -0.014776
 C    -2.676346     0.732266     1.227547
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 H    -4.337398     1.198936     2.591360
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 C    -1.545873    -0.812684     5.311996
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 C     4.907396     0.076171    -0.231095
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 H     9.545981     1.466016    -0.569871
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 C    -5.816373     0.487696    -0.258951
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 C    -6.335562     3.170942     0.241760
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 C    -8.833111     2.807752     0.032066
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73
2fus)2+ HF: -3681.59632782 G: -3681.099622
Ni     0.000000     0.000000     0.000000
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 N     1.432177     0.000000     1.314244
 N     1.278717    -0.505153    -1.337307
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 N    -1.279669     0.447819     1.348467
 N    -2.586987    -0.408569     4.435357
 C     0.094281     0.067118     3.335458
 C     1.315845     0.005744     2.676780
 C     2.608896     0.076929     3.319683
 H     2.779807     0.093391     4.387515
 C     3.518804     0.177871     2.326870
 H     4.589267     0.293496     2.411452
 C     2.793088     0.062281     1.075045
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 C     2.633154    -0.505765    -1.267802
 C     3.219226    -1.077395    -2.467840
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 C    -0.254233    -1.077438    -3.149492
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 C    -3.267353     1.100654    -0.069932
 C    -2.630895     0.860989     1.197578
 C    -3.293272     0.936448     2.384227
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 C    -2.309392     0.669890     3.456117
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 C    -1.573648    -0.761495     5.277326
 C    -1.814823    -1.685754     6.289614
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 C     5.440987     0.966265    -1.111532
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 C     6.822699     1.059543    -1.265421
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 C     7.118254    -0.838324     0.175292
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 C     9.176913     0.240029    -0.822628
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 H     9.487874     1.245817    -1.117563
 C    -4.600832     1.740147    -0.061830
 C    -5.736673     1.079960    -0.556146
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 H    -7.848170     1.167923    -0.911050
 C    -7.134832     3.003326    -0.031634
 C    -5.995698     3.657768     0.458507
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 C    -4.750842     3.036758     0.459333
 H    -3.883101     3.571565     0.835834
 C    -8.484863     3.664071     0.006938
 H    -8.992387     3.448692     0.955172
 H    -9.129767     3.302020    -0.798300
 H    -8.399606     4.750749    -0.078226
72
2fus+) HF: -3681.22437955 G: -3680.740093
Ni     0.000000     0.000000     0.000000
 S     0.000000     0.000000     5.087409
 N     1.401792    -0.000000     1.338905
 N     1.281603    -0.600587    -1.307370
 N    -1.400124     0.030965    -1.334603
 N    -1.293676     0.578429     1.319830
 N    -2.545303     0.960197     4.720380
 C     0.018609     0.189978     3.341154
 C     1.250883     0.086373     2.703371
 C     2.522642     0.154794     3.361372
 H     2.682543     0.254925     4.426684
 C     3.462834     0.140149     2.378723
 H     4.535441     0.209176     2.485618
 C     2.763070    -0.003162     1.132036
 C     3.393597    -0.244189    -0.091747
 C     2.655020    -0.613673    -1.212545
 C     3.237802    -1.184180    -2.402011
 H     4.298061    -1.310557    -2.568086
 C     2.206885    -1.546985    -3.208010
 H     2.240931    -2.017396    -4.181946
 C     1.000926    -1.145954    -2.535669
 C    -0.247402    -1.165535    -3.130058
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 C    -2.541490    -0.233465    -3.332791
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 C    -3.175425     1.246987    -0.140545
 C    -2.554927     1.097346     1.106564
 C    -3.218671     1.348545     2.340840
 H    -4.214244     1.756730     2.417505
 C    -2.357071     0.934381     3.319005
 C    -1.159269     0.490053     2.672031
 C    -1.557384     0.577039     5.583404
 C    -1.794002     0.608118     6.964888
 H    -0.996083     0.301575     7.632448
 C    -3.012412     1.025689     7.457620
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 H    -4.987325     1.750832     6.893702
 C    -3.756782     1.374610     5.213179
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 C     4.880041    -0.209785    -0.186288
 C     5.512180     0.782919    -0.946299
 H     4.911315     1.534626    -1.451584
 C     6.902259     0.824284    -1.049232
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 C     7.068091    -1.120761     0.345982
 H     7.665365    -1.875409     0.852749
 C     5.680001    -1.164021     0.458028
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 C     9.205546    -0.100545    -0.544942
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 H     9.695987    -0.398438     0.386735
 H     9.564632     0.895231    -0.819180
 C    -4.494818     1.935944    -0.202631
 C    -5.681195     1.234218    -0.456572
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 C    -6.905332     1.899622    -0.499995
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 C    -6.988865     3.282978    -0.292576
 C    -5.799841     3.979251    -0.039058
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 C    -4.573021     3.319252     0.011124
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 C    -8.316135     3.993304    -0.316621
 H    -8.774528     3.997449     0.679925
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 H    -8.205359     5.035462    -0.629369
72
2fus+)+. HF: -3681.00661789 G: -3680.521159
Ni     0.000000     0.000000     0.000000
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 N     1.282313    -0.599613    -1.308060
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 N    -1.293504     0.577518     1.319416
 N    -2.552204     0.943239     4.719683
 C     0.016725     0.187278     3.342004
 C     1.249807     0.086490     2.703474
 C     2.521021     0.157978     3.361493
 H     2.680574     0.258215     4.426841
 C     3.461841     0.144239     2.378990
 H     4.534261     0.214109     2.487303
 C     2.762995    -0.000832     1.132272
 C     3.393728    -0.241542    -0.091677
 C     2.656087    -0.611428    -1.213073
 C     3.238883    -1.181052    -2.402727
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 C    -0.247067    -1.166531    -3.130433
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 C    -2.541888    -0.236290    -3.332549
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 C    -2.554515     1.096234     1.106625
 C    -3.219945     1.343952     2.341233
 H    -4.215564     1.751585     2.418882
 C    -2.360088     0.927001     3.318925
 C    -1.160527     0.486270     2.672185
 C    -1.564395     0.560172     5.582519
 C    -1.804045     0.579518     6.963171
 H    -1.006521     0.272329     7.630713
 C    -3.026296     0.986855     7.455406
 H    -3.204849     1.003537     8.524756
 C    -4.027796     1.378237     6.554282
 H    -5.004102     1.703504     6.891710
 C    -3.767714     1.346328     5.211696
 H    -4.502408     1.629658     4.473364
 C     4.880267    -0.205892    -0.186059
 C     5.511791     0.785500    -0.948512
 H     4.910432     1.535578    -1.455663
 C     6.901961     0.827831    -1.051822
 H     7.366868     1.614040    -1.642098
 C     7.706876    -0.120868    -0.408787
 C     7.069422    -1.113618     0.348552
 H     7.667318    -1.866063     0.857829
 C     5.681254    -1.157683     0.460811
 H     5.213796    -1.945103     1.046217
 C     9.206107    -0.094200    -0.545456
 H     9.539181    -0.791215    -1.324092
 H     9.696624    -0.391291     0.386434
 H     9.564383     0.901547    -0.820885
 C    -4.493238     1.937987    -0.202169
 C    -5.680146     1.239664    -0.462788
 H    -5.647465     0.165522    -0.624879
 C    -6.903448     1.907065    -0.503706
 H    -7.810028     1.341758    -0.706995
 C    -6.985453     3.289027    -0.286786
 C    -5.795777     3.982150    -0.026939
 H    -5.826193     5.056723     0.137902
 C    -4.570020     3.320107     0.020819
 H    -3.661298     3.882331     0.220357
 C    -8.311716     4.001455    -0.305220
 H    -8.757769     4.019815     0.696731
 H    -9.023218     3.503342    -0.969991
 H    -8.202456     5.039430    -0.632409
72
2fus+)2+ HF: -3680.74939234 G: -3680.266205
Ni     0.000000     0.000000     0.000000
 S     0.000000    -0.000000     5.087750
 N     1.401305     0.000000     1.339071
 N     1.282313    -0.599613    -1.308060
 N    -1.400113     0.030462    -1.334845
 N    -1.293504     0.577518     1.319416
 N    -2.552204     0.943239     4.719683
 C     0.016725     0.187278     3.342004
 C     1.249807     0.086490     2.703474
 C     2.521021     0.157978     3.361493
 H     2.680574     0.258215     4.426841
 C     3.461841     0.144239     2.378990
 H     4.534261     0.214109     2.487303
 C     2.762995    -0.000832     1.132272
 C     3.393728    -0.241542    -0.091677
 C     2.656087    -0.611428    -1.213073
 C     3.238883    -1.181052    -2.402727
 H     4.299155    -1.306441    -2.569758
 C     2.207992    -1.544671    -3.209098
 H     2.242404    -2.014016    -4.183599
 C     1.001822    -1.145333    -2.536476
 C    -0.247067    -1.166531    -3.130433
 H    -0.338441    -1.596042    -4.122103
 C    -1.345905    -0.525294    -2.587778
 C    -2.541888    -0.236290    -3.332549
 H    -2.731448    -0.568628    -4.344888
 C    -3.312057     0.551503    -2.539322
 H    -4.272201     0.992600    -2.764650
 C    -2.620334     0.674191    -1.278466
 C    -3.174830     1.247224    -0.140491
 C    -2.554515     1.096234     1.106625
 C    -3.219945     1.343952     2.341233
 H    -4.215564     1.751585     2.418882
 C    -2.360088     0.927001     3.318925
 C    -1.160527     0.486270     2.672185
 C    -1.564395     0.560172     5.582519
 C    -1.804045     0.579518     6.963171
 H    -1.006521     0.272329     7.630713
 C    -3.026296     0.986855     7.455406
 H    -3.204849     1.003537     8.524756
 C    -4.027796     1.378237     6.554282
 H    -5.004102     1.703504     6.891710
 C    -3.767714     1.346328     5.211696
 H    -4.502408     1.629658     4.473364
 C     4.880267    -0.205892    -0.186059
 C     5.511791     0.785500    -0.948512
 H     4.910432     1.535578    -1.455663
 C     6.901961     0.827831    -1.051822
 H     7.366868     1.614040    -1.642098
 C     7.706876    -0.120868    -0.408787
 C     7.069422    -1.113618     0.348552
 H     7.667318    -1.866063     0.857829
 C     5.681254    -1.157683     0.460811
 H     5.213796    -1.945103     1.046217
 C     9.206107    -0.094200    -0.545456
 H     9.539181    -0.791215    -1.324092
 H     9.696624    -0.391291     0.386434
 H     9.564383     0.901547    -0.820885
 C    -4.493238     1.937987    -0.202169
 C    -5.680146     1.239664    -0.462788
 H    -5.647465     0.165522    -0.624879
 C    -6.903448     1.907065    -0.503706
 H    -7.810028     1.341758    -0.706995
 C    -6.985453     3.289027    -0.286786
 C    -5.795777     3.982150    -0.026939
 H    -5.826193     5.056723     0.137902
 C    -4.570020     3.320107     0.020819
 H    -3.661298     3.882331     0.220357
 C    -8.311716     4.001455    -0.305220
 H    -8.757769     4.019815     0.696731
 H    -9.023218     3.503342    -0.969991
 H    -8.202456     5.039430    -0.632409
83
3 DFT: -4327.13601551 G: -4326.587535
Ni     0.000000     0.000000     0.000000
 N     0.000000     0.000000     1.927580
 N     1.931999    -0.000000     0.002480
 N    -0.005553    -0.003243    -1.931974
 N    -1.927582    -0.003179     0.003056
 N    -3.796656    -1.501012     3.804603
 C    -2.342396     0.592513     2.345134
 C    -1.035873     0.346183     2.764133
 C    -0.622253     0.274227     4.139446
 H    -1.247530     0.515619     4.986568
 C     0.656789    -0.182507     4.137991
 H     1.299824    -0.374460     4.984990
 C     1.047889    -0.318271     2.760256
 C     2.359307    -0.573324     2.359134
 C     2.765860    -0.336182     1.047286
 C     4.141793    -0.272029     0.632618
 H     4.990781    -0.516136     1.254521
 C     4.145786     0.184371    -0.646650
 H     4.994970     0.381781    -1.284716
 C     2.768714     0.308354    -1.044136
 C     2.349970     0.543646    -2.354633
 C     1.039209     0.305408    -2.770883
 C     0.639767     0.178319    -4.147106
 H     1.276171     0.375281    -4.997641
 C    -0.638731    -0.280189    -4.140292
 H    -1.261570    -0.526799    -4.987869
 C    -1.051117    -0.342648    -2.763598
 C    -2.361925    -0.581240    -2.354562
 C    -2.761396    -0.324593    -1.042959
 C    -4.138723    -0.190422    -0.649907
 H    -4.986437    -0.384852    -1.291253
 C    -4.138899     0.268455     0.628365
 H    -4.985423     0.509505     1.254583
 C    -2.763053     0.343367     1.039675
 S    -3.529923     1.180806     3.533601
 C    -5.209077    -0.155300     5.217142
 C    -4.223796    -0.317829     4.230716
 C    -4.344824    -2.594862     4.355101
 H    -3.972623    -3.547410     3.983707
 C    -5.327085    -2.552591     5.338729
 H    -5.735599    -3.470089     5.749131
 C    -5.764657    -1.299131     5.775151
 H    -6.529925    -1.214039     6.541388
 S     3.545174     1.105803    -3.552733
 C     3.354075    -0.991334     3.388159
 C     3.289197    -2.275880     3.944389
 C     4.202926    -2.678670     4.917339
 C     5.207527    -1.814455     5.371738
 C     5.260479    -0.527381     4.820816
 C     4.352290    -0.120327     3.844538
 H     2.518346    -2.965317     3.609703
 H     4.131082    -3.682089     5.330905
 H     6.020040     0.171398     5.163974
 H     4.407541     0.889221     3.445735
 C    -3.391817    -1.002715    -3.346969
 C    -3.851229    -0.134231    -4.345996
 C    -4.828261    -0.544516    -5.251899
 C    -5.376965    -1.832412    -5.195781
 C    -4.919542    -2.694080    -4.190384
 C    -3.945798    -2.288049    -3.278923
 H    -3.454173     0.875868    -4.403665
 H    -5.173809     0.152340    -6.012143
 H    -5.331331    -3.698052    -4.116095
 H    -3.608751    -2.975554    -2.507375
 H    -5.524443     0.835108     5.531521
 C     6.210996    -2.261260     6.401801
 H     7.080791    -2.727509     5.922850
 H     5.780925    -2.999347     7.085141
 H     6.577958    -1.417786     6.993841
 C    -6.407879    -2.282661    -6.196835
 H    -7.088656    -3.021922    -5.764728
 H    -5.929474    -2.748635    -7.067078
 H    -7.002601    -1.440955    -6.563528
 C     5.754295    -1.181992    -5.761877
 C     5.454989    -2.508140    -5.459743
 C     4.485015    -2.754908    -4.487573
 C     3.856436    -1.683977    -3.859716
 C     4.235867    -0.392311    -4.242099
 N     5.161514    -0.137876    -5.169846
 H     6.503312    -0.939323    -6.512668
 H     5.965901    -3.317738    -5.970190
 H     4.217332    -3.772591    -4.217620
 H     3.099162    -1.844766    -3.100774
83
3)+. DFT: -4326.92873935 G: -4326.381281
Ni     0.000000     0.000000     0.000000
 N     0.000000     0.000000     1.918652
 N     1.930444     0.000000     0.006565
 N    -0.009898     0.022882    -1.926654
 N    -1.922809    -0.026024     0.004579
 N    -4.150261    -1.227771     3.626463
 C    -2.324871     0.651879     2.325911
 C    -1.032624     0.402966     2.749987
 C    -0.615103     0.348513     4.127939
 H    -1.235887     0.608640     4.972426
 C     0.650260    -0.142940     4.128795
 H     1.290836    -0.339555     4.975744
 C     1.020879    -0.328444     2.749906
 C     2.345835    -0.639504     2.344622
 C     2.762101    -0.389611     1.047341
 C     4.137175    -0.354057     0.621198
 H     4.985810    -0.648865     1.219889
 C     4.142878     0.152218    -0.638311
 H     4.996640     0.358014    -1.266233
 C     2.765142     0.314752    -1.017815
 C     2.335182     0.615389    -2.334738
 C     1.038054     0.379117    -2.757497
 C     0.643178     0.264904    -4.139217
 H     1.281752     0.474318    -4.984774
 C    -0.620521    -0.230264    -4.139558
 H    -1.224769    -0.501861    -4.991598
 C    -1.026437    -0.325433    -2.761737
 C    -2.346170    -0.636176    -2.344689
 C    -2.752194    -0.386385    -1.043064
 C    -4.132469    -0.252653    -0.652646
 H    -4.979696    -0.454892    -1.291378
 C    -4.134041     0.244554     0.610567
 H    -4.985373     0.512158     1.218135
 C    -2.757597     0.335712     1.014337
 S    -3.461294     1.376485     3.479651
 C    -5.772656     0.331229     4.495802
 C    -4.555263     0.011585     3.881767
 C    -4.969093    -2.228615     3.979472
 H    -4.616298    -3.231975     3.752107
 C    -6.196242    -2.031649     4.607112
 H    -6.815741    -2.879678     4.878922
 C    -6.600257    -0.721625     4.870086
 H    -7.551963    -0.519983     5.352683
 S     3.487302     1.307364    -3.498295
 C     3.301531    -1.104943     3.377334
 C     3.080515    -2.331294     4.024842
 C     3.967643    -2.788191     4.994237
 C     5.089043    -2.033067     5.368726
 C     5.288004    -0.798295     4.738008
 C     4.415524    -0.340364     3.753353
 H     2.219068    -2.935920     3.753968
 H     3.784141    -3.747567     5.471847
 H     6.135085    -0.179872     5.024084
 H     4.581152     0.632091     3.298567
 C    -3.343247    -1.138947    -3.319198
 C    -3.747428    -0.388107    -4.434861
 C    -4.707059    -0.886419    -5.309746
 C    -5.284247    -2.151143    -5.117046
 C    -4.880254    -2.892357    -4.000018
 C    -3.933296    -2.394477    -3.107840
 H    -3.338863     0.605281    -4.597180
 H    -5.019758    -0.278379    -6.155075
 H    -5.314519    -3.872672    -3.820648
 H    -3.636199    -2.988996    -2.248300
 H    -6.059054     1.363979     4.668079
 C     6.052617    -2.544549     6.404195
 H     6.759551    -3.254004     5.957045
 H     5.530684    -3.071606     7.208440
 H     6.635724    -1.731634     6.844797
 C    -6.293854    -2.693235    -6.091044
 H    -6.860158    -3.522820    -5.659946
 H    -5.798512    -3.064445    -6.996324
 H    -7.000122    -1.918326    -6.404364
 C     6.525814    -0.594885    -4.964640
 C     6.299852    -1.961376    -4.811900
 C     5.118107    -2.367961    -4.193469
 C     4.211911    -1.407370    -3.753035
 C     4.551928    -0.064402    -3.944089
 N     5.674814     0.343966    -4.532947
 H     7.429417    -0.230982    -5.447987
 H     7.027516    -2.681439    -5.170619
 H     4.895450    -3.422714    -4.061443
 H     3.275574    -1.694418    -3.287661
83
3fus)+. DFT: -4326.93108114 G: -4326.378754
 N     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.341793
 C     1.158031     0.000000     2.111785
 C     2.387526    -0.002563     1.447681
 C     2.408253    -0.005419     0.059050
 C     1.177616    -0.003372    -0.614516
 S     1.236873     0.001171    -2.406537
 C    -0.488317    -0.067651    -2.836603
 C    -1.163418     1.123896    -3.105519
 N    -2.501144     1.213835    -3.386038
 C    -2.713639     2.532954    -3.748494
 C    -1.467186     3.261377    -3.725887
 C    -0.519398     2.404404    -3.276273
Ni    -3.807865    -0.191293    -3.275808
 N    -5.201711     1.136799    -3.218986
 C    -5.142636     2.493551    -3.582816
 C    -6.362862     3.132526    -3.433249
 C    -7.294486     2.171340    -2.809757
 C    -6.454640     0.918499    -2.783385
 C    -7.043537    -0.283440    -2.480201
 S    -8.730646    -0.227628    -1.926124
 C    -9.367501     0.881633    -3.132434
 N    -8.595734     1.925425    -3.534385
 C   -10.645063     0.723424    -3.664698
 C   -11.103075     1.615449    -4.625207
 C   -10.265735     2.643596    -5.064578
 C    -9.014478     2.774890    -4.500976
 C    -6.433233    -1.509138    -2.784442
 N    -5.126601    -1.605572    -3.171052
 C    -4.951451    -2.933238    -3.522093
 C    -6.180795    -3.658568    -3.354878
 C    -7.096157    -2.780180    -2.862296
 C    -3.735512    -3.529236    -3.833593
 C    -3.724011    -4.955329    -4.267295
 C    -4.190043    -5.299735    -5.542771
 C    -4.196607    -6.629247    -5.962618
 C    -3.746014    -7.657031    -5.124580
 C    -3.293208    -7.307081    -3.845282
 C    -3.277699    -5.979438    -3.421475
 C    -3.939252     3.145960    -3.942277
 C    -3.987521     4.559435    -4.412127
 C    -4.254626     5.617654    -3.531881
 C    -4.277633     6.933408    -3.989868
 C    -4.041236     7.238544    -5.337658
 C    -3.770125     6.177631    -6.210448
 C    -3.741364     4.858502    -5.757891
 C    -3.726247    -9.088642    -5.590411
 C    -4.094094     8.660360    -5.829917
 N    -2.412907    -1.510939    -3.323287
 C    -2.528975    -2.844214    -3.648419
 C    -1.240830    -3.478649    -3.630592
 C    -0.346946    -2.542924    -3.212622
 C    -1.076995    -1.314178    -3.061259
 H    -6.309234    -4.712235    -3.557602
 H    -1.054037    -4.513046    -3.879621
 H     0.529373     2.593818    -3.100793
 H    -1.360449     4.307154    -3.976161
 H    -6.531087     4.192277    -3.552679
 H    -8.315664     3.549496    -4.787983
 H   -10.575000     3.342121    -5.832567
 H   -12.094553     1.493835    -5.048675
 H    -4.545441    -4.520340    -6.211884
 H    -4.559968    -6.870316    -6.958900
 H    -2.951100    -8.085069    -3.166661
 H    -2.932860    -5.737753    -2.419559
 H    -4.424241     5.411515    -2.478081
 H    -4.474237     7.738037    -3.284904
 H    -3.572897     6.383608    -7.259892
 H    -3.523099     4.053192    -6.454546
 H   -11.249335    -0.115254    -3.338774
 H    -2.757029    -9.338481    -6.039160
 H    -4.493855    -9.273407    -6.347356
 H    -3.888258    -9.781473    -4.759548
 H    -5.129363     8.970136    -6.017716
 H    -3.540380     8.780233    -6.765124
 H    -3.677326     9.353118    -5.092655
 H    -0.980158     0.000725     1.814127
 H     1.099161     0.001201     3.195096
 H     3.319626    -0.004041     2.005413
 H     3.344775    -0.010481    -0.490410
 H    -8.128124    -2.965655    -2.599805
 H     0.717279    -2.650839    -3.063673
 H    -7.605401     2.460244    -1.792405
83
3fus)2+ DFT: -4326.73820494 G: -4326.181213
 N     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.340406
 C     1.162428     0.000000     2.106373
 C     2.390608     0.016572     1.443275
 C     2.411035     0.035883     0.052887
 C     1.179446     0.020186    -0.611617
 S     1.216704    -0.022990    -2.404124
 C    -0.449390     0.402848    -2.801738
 C    -0.971438     1.667110    -2.389757
 N    -2.261635     2.023261    -2.489962
 C    -2.314110     3.352641    -2.039730
 C    -0.977624     3.813489    -1.732328
 C    -0.151129     2.760170    -1.914188
Ni    -3.691068     1.017375    -3.275941
 N    -4.946798     2.129924    -2.369758
 C    -4.734606     3.396021    -1.764109
 C    -5.863033     3.895139    -1.194391
 C    -6.915857     2.855233    -1.301379
 C    -6.222025     1.817548    -2.147653
 C    -6.952003     0.785832    -2.704526
 S    -8.634761     0.613132    -2.174672
 C    -9.112412     2.303108    -2.245004
 N    -8.223094     3.270400    -1.885762
 C   -10.398402     2.661100    -2.639814
 C   -10.754413     4.001613    -2.695944
 C    -9.805549     4.977063    -2.381929
 C    -8.547791     4.584688    -1.980969
 C    -6.443691     0.035923    -3.763419
 N    -5.121521     0.024394    -4.099274
 C    -5.044706    -0.735205    -5.253721
 C    -6.374909    -1.139716    -5.670194
 C    -7.233201    -0.715246    -4.716467
 C    -3.871914    -1.181291    -5.832293
 C    -3.877111    -2.001562    -7.070576
 C    -3.220369    -1.527408    -8.216294
 C    -3.211156    -2.278261    -9.388513
 C    -3.838213    -3.530722    -9.454410
 C    -4.480060    -4.003436    -8.302890
 C    -4.501934    -3.254479    -7.127518
 C    -3.450020     4.043289    -1.721170
 C    -3.361561     5.451172    -1.259644
 C    -3.632950     5.809240     0.069271
 C    -3.523651     7.136509     0.475820
 C    -3.154579     8.146588    -0.423683
 C    -2.880017     7.777834    -1.747206
 C    -2.974839     6.451612    -2.162481
 C    -3.795322    -4.350810   -10.715342
 C    -3.071629     9.582815     0.015759
 N    -2.429275    -0.117193    -4.139184
 C    -2.642997    -0.978145    -5.162292
 C    -1.481467    -1.816209    -5.385478
 C    -0.579407    -1.497864    -4.430055
 C    -1.140158    -0.388833    -3.688626
 H    -6.600944    -1.693464    -6.569687
 H    -1.411285    -2.580639    -6.145499
 H     0.916799     2.712626    -1.759901
 H    -0.734989     4.801242    -1.368453
 H    -5.934526     4.821942    -0.644729
 H    -7.775292     5.294015    -1.720371
 H   -10.031941     6.034537    -2.442003
 H   -11.753686     4.284446    -3.009198
 H    -2.729504    -0.557840    -8.193337
 H    -2.708564    -1.883152   -10.268039
 H    -4.967676    -4.974954    -8.321660
 H    -4.989033    -3.656812    -6.243437
 H    -3.892754     5.044442     0.796281
 H    -3.718745     7.389305     1.515004
 H    -2.582263     8.537664    -2.465397
 H    -2.755433     6.190068    -3.194017
 H   -11.093337     1.880329    -2.926373
 H    -2.838394    -4.879468   -10.801791
 H    -3.898747    -3.720782   -11.603797
 H    -4.589416    -5.101998   -10.730810
 H    -4.045882    10.075731    -0.088126
 H    -2.354697    10.144394    -0.589189
 H    -2.776224     9.662483     1.065647
 H    -0.978505    -0.010107     1.814897
 H     1.105506    -0.012262     3.189566
 H     3.322565     0.023086     2.000490
 H     3.345640     0.065220    -0.498212
 H    -8.305398    -0.843245    -4.673275
 H     0.392196    -1.935818    -4.252192
 H    -7.146815     2.425347    -0.311869
82
3fus)+ DFT: -4326.36436113 G: -4325.822009
Ni     0.000000     0.000000     0.000000
 N     0.000000    -0.000000     1.930021
 N     1.920416     0.000000     0.004600
 N    -0.005610    -0.009907    -1.920704
 N    -1.933514    -0.009812    -0.008474
 N    -5.217584     0.397676     1.507696
 C    -2.331060     0.587363     2.326433
 C    -1.034981     0.346006     2.769486
 C    -0.629802     0.271649     4.142969
 C     0.656253    -0.172575     4.137921
 H     1.297079    -0.366312     4.985881
 C     1.043618    -0.316036     2.761900
 C     2.352300    -0.602062     2.352588
 C     2.752385    -0.376838     1.041064
 C     4.125876    -0.361522     0.608340
 H     4.971029    -0.651524     1.215410
 C     4.131679     0.108774    -0.664157
 C     2.754304     0.296585    -1.042383
 C     2.329247     0.600381    -2.337587
 C     1.021737     0.354376    -2.754730
 C     0.605512     0.284762    -4.134003
 H     1.227368     0.540239    -4.979317
 C    -0.663144    -0.192821    -4.134239
 H    -1.303433    -0.391007    -4.981799
 C    -1.055781    -0.337277    -2.754550
 C    -2.361106    -0.603168    -2.362318
 C    -2.773181    -0.364580    -1.044367
 C    -4.135669    -0.316890    -0.635295
 H    -4.967412    -0.582753    -1.268420
 C    -4.120561     0.150895     0.651095
 C    -2.749782     0.309167     1.031627
 S    -3.495722     1.193763     3.492626
 C    -6.161314     1.149236     3.574837
 C    -5.042453     0.870924     2.777985
 C    -6.485651     0.172455     1.034771
 H    -6.549373    -0.210613     0.027504
 C    -7.594817     0.425857     1.794157
 H    -8.573924     0.231705     1.373838
 C    -7.435220     0.931875     3.093166
 H    -8.297103     1.143630     3.716168
 S     3.535711     1.100616    -3.545139
 C     3.338865    -1.044767     3.377504
 C     3.222085    -2.317758     3.952199
 C     4.128241    -2.747753     4.920009
 C     5.174584    -1.922562     5.352224
 C     5.277381    -0.645557     4.784703
 C     4.378725    -0.211718     3.811444
 H     2.418879    -2.977513     3.634254
 H     4.018261    -3.742062     5.346643
 H     6.070125     0.023674     5.111051
 H     4.474363     0.788893     3.398192
 C    -3.360621    -1.020993    -3.386115
 C    -4.341382    -0.137151    -3.856754
 C    -5.258032    -0.543381    -4.825152
 C    -5.231385    -1.841774    -5.351749
 C    -4.244719    -2.718158    -4.881792
 C    -3.322107    -2.317293    -3.916537
 H    -4.373248     0.881745    -3.479065
 H    -6.001275     0.165021    -5.183771
 H    -4.193443    -3.729544    -5.278160
 H    -2.564988    -3.015813    -3.569940
 H    -5.998124     1.527795     4.577919
 C     6.169604    -2.400239     6.376142
 H     7.027262    -2.881306     5.890138
 H     5.724708    -3.134647     7.053753
 H     6.557366    -1.570525     6.974179
 C    -6.242609    -2.286076    -6.374795
 H    -7.130809    -2.706646    -5.887522
 H    -5.833441    -3.059775    -7.030659
 H    -6.576375    -1.449734    -6.995714
 C     2.934829     4.766263    -2.210663
 C     3.828960     5.565330    -2.914928
 C     4.666667     4.948114    -3.847683
 C     4.577489     3.574797    -4.034394
 C     3.636174     2.869183    -3.269969
 N     2.831309     3.439277    -2.380275
 H     2.263565     5.202149    -1.473648
 H     3.868656     6.635020    -2.738189
 H     5.382853     5.529582    -4.421115
 H     5.215019     3.060385    -4.747140
 H    -1.251357     0.484604     5.002374
 H     4.977393     0.272497    -1.315732
82
3fus+)+. DFT: -4326.15075235 G: -4325.606169
Ni     0.000000     0.000000     0.000000
 N     0.000000    -0.000000     1.918656
 N     1.916335     0.000000     0.002826
 N    -0.005810    -0.044465    -1.909987
 N    -1.925869     0.014968    -0.017629
 N    -5.187078     0.656933     1.442888
 C    -2.303192     0.696393     2.295702
 C    -1.015633     0.382714     2.754374
 C    -0.628879     0.261404     4.126131
 C     0.637300    -0.244323     4.120343
 H     1.264411    -0.471075     4.969822
 C     1.023019    -0.380385     2.745047
 C     2.337225    -0.669228     2.329445
 C     2.755774    -0.373886     1.023408
 C     4.127562    -0.267795     0.606197
 H     4.987449    -0.552039     1.193396
 C     4.116992     0.291221    -0.633738
 C     2.737208     0.399594    -1.018088
 C     2.290364     0.698449    -2.313901
 C     1.003000     0.295439    -2.749799
 C     0.655306     0.017529    -4.116324
 H     1.290056     0.186799    -4.973535
 C    -0.588243    -0.528638    -4.095085
 H    -1.184759    -0.858425    -4.933104
 C    -1.017660    -0.529105    -2.721338
 C    -2.326991    -0.762715    -2.321591
 C    -2.766848    -0.371559    -1.028735
 C    -4.126178    -0.246423    -0.642429
 H    -4.967617    -0.530585    -1.253504
 C    -4.101849     0.300882     0.617515
 C    -2.731658     0.415312     1.000549
 S    -3.430985     1.352716     3.445666
 C    -6.088458     1.555591     3.470374
 C    -4.990922     1.161727     2.698329
 C    -6.462258     0.515257     0.959468
 H    -6.545843     0.109821    -0.037612
 C    -7.555980     0.879456     1.697996
 H    -8.542763     0.748744     1.270897
 C    -7.371684     1.418137     2.978571
 H    -8.220702     1.720885     3.581186
 S     3.467973     1.331718    -3.444411
 C     3.291519    -1.186004     3.334788
 C     3.036662    -2.424557     3.947098
 C     3.915521    -2.938525     4.895257
 C     5.060213    -2.229199     5.285196
 C     5.292447    -0.980363     4.691290
 C     4.432295    -0.467129     3.725336
 H     2.156605    -2.994547     3.662104
 H     3.705880    -3.906757     5.342791
 H     6.157000    -0.395365     4.994349
 H     4.623628     0.515736     3.304774
 C    -3.285965    -1.337603    -3.292300
 C    -4.392719    -0.614524    -3.762703
 C    -5.262215    -1.180882    -4.690960
 C    -5.071201    -2.485237    -5.167268
 C    -3.960069    -3.199367    -4.696542
 C    -3.074392    -2.636590    -3.783048
 H    -4.550820     0.409772    -3.437156
 H    -6.099089    -0.593364    -5.059830
 H    -3.781259    -4.210410    -5.053863
 H    -2.220982    -3.210857    -3.433381
 H    -5.908964     1.958280     4.460950
 C     6.017517    -2.797496     6.295714
 H     6.789209    -3.398179     5.798869
 H     5.505547    -3.449843     7.008576
 H     6.527516    -2.006758     6.852724
 C    -6.032279    -3.107147    -6.142229
 H    -6.737466    -3.766453    -5.621862
 H    -5.507818    -3.716506    -6.884124
 H    -6.616299    -2.347704    -6.668383
 C     0.918893     4.177895    -4.370580
 C     1.260223     4.571515    -5.664382
 C     2.306157     3.908916    -6.304611
 C     2.964708     2.879154    -5.637488
 C     2.540517     2.580132    -4.339676
 N     1.553078     3.204856    -3.706187
 H     0.110132     4.669966    -3.835648
 H     0.719526     5.375867    -6.151647
 H     2.601803     4.179809    -7.313514
 H     3.770656     2.325070    -6.107603
 H    -1.243714     0.488272     4.986464
 H     4.967077     0.552662    -1.247972
82
3fus2+). DFT: -4326.15105549 G: -4325.600941
 N     0.000000     0.000000     0.000000
 C     0.000000    -0.000000     1.413191
 C     1.179077     0.000000     2.218545
 C     2.467146    -0.128123     1.711615
 S     2.744917     0.115605    -0.002511
 C     1.162250     0.061683    -0.716178
 C    -1.074556    -0.043669     2.263790
 C    -0.528815    -0.019241     3.574074
 N     0.848677    -0.008646     3.539995
 C    -1.202271    -0.048988    -0.657641
 C    -1.279212    -0.011194    -2.023608
 C    -0.098125     0.077552    -2.774050
 C     1.113967     0.109712    -2.114824
Ni     2.080276     0.049623     5.023698
 N     0.620589     0.635927     6.171816
 C    -0.744146     0.526166     5.927500
 C    -1.491734     1.000210     7.064422
 C    -0.589955     1.470447     7.963199
 C     0.709232     1.193298     7.413210
 C     3.555038    -0.491120     2.498718
 N     3.524570    -0.523047     3.871160
 C     4.749217    -1.040308     4.242266
 C     5.532621    -1.362931     3.076446
 C     4.804898    -0.988241     1.994409
 C     5.258530    -1.103759     5.534328
 C     6.577476    -1.752655     5.766266
 C     6.702114    -3.144939     5.664029
 C     7.934830    -3.763883     5.862880
 C     9.082468    -3.018492     6.163718
 C     8.952756    -1.626113     6.255095
 C     7.722374    -1.000565     6.063798
 C    -1.317925     0.145976     4.729556
 C    -2.795633     0.015684     4.600765
 C    -3.640828     1.130838     4.670843
 C    -5.020242     0.984119     4.532354
 C    -5.600860    -0.273954     4.325868
 C    -4.748427    -1.383959     4.249048
 C    -3.368251    -1.244714     4.378731
 C     1.914308     1.289579     8.117675
 C     3.057564     0.665160     7.691846
 C     4.196088     0.508232     8.663247
 N     4.598675     1.858964     9.177111
 C     3.619382     2.625188     9.730746
 S     1.963222     2.038940     9.731234
 C     3.954509     3.837681    10.328970
 C     5.278575     4.257596    10.330148
 C     6.254154     3.473061     9.709893
 C     5.884642     2.275417     9.135886
 C     5.171488    -0.243237     7.852237
 C     4.603046    -0.456717     6.603295
 N     3.314386     0.103640     6.498944
 C    10.407086    -3.692823     6.400032
 C    -7.093245    -0.433055     4.212497
 H     6.099272    -0.667916     8.204539
 H     6.524051    -1.791166     3.097654
 H    -2.131709    -0.049041     2.049559
 H    -2.569096     0.997098     7.142310
 H    -0.783824     1.920829     8.927425
 H     6.583176     1.612608     8.640994
 H     7.292376     3.779530     9.672199
 H     5.544774     5.203688    10.789388
 H     5.827701    -3.746333     5.429554
 H     8.005034    -4.845724     5.778909
 H     9.829147    -1.019337     6.470559
 H     7.655602     0.082641     6.121325
 H    -3.215738     2.120207     4.818057
 H    -5.655271     1.865335     4.582853
 H    -5.169500    -2.373301     4.086163
 H    -2.729638    -2.122183     4.317642
 H     3.169046     4.446860    10.760705
 H    10.497317    -4.612073     5.814369
 H    10.521279    -3.966031     7.456135
 H    11.241699    -3.035520     6.140363
 H    -7.532963    -0.672329     5.188364
 H    -7.357761    -1.245435     3.529355
 H    -7.567189     0.485659     3.856060
 H    -2.078123    -0.117789    -0.030182
 H    -2.253367    -0.051192    -2.495271
 H    -0.130147     0.111184    -3.857382
 H     2.047760     0.162644    -2.663555
 H     5.075812    -1.079534     0.951211
 H     3.860141    -0.035531     9.561537
82
3fus2+)+ DFT: -4325.94072280 G: -4325.386160
 N     0.000000     0.000000     0.000000
 C    -0.000000    -0.000000     1.408656
 C     1.197840     0.000000     2.210109
 C     2.457901    -0.190561     1.704512
 S     2.744530    -0.189972    -0.011744
 C     1.163931    -0.054274    -0.717214
 C    -1.056920    -0.010941     2.264848
 C    -0.492119     0.060076     3.579991
 N     0.872738     0.059661     3.539262
 C    -1.202119     0.080593    -0.657343
 C    -1.271942     0.112081    -2.023233
 C    -0.087987     0.069535    -2.773454
 C     1.122778    -0.011310    -2.115029
Ni     2.110866     0.272037     4.985774
 N     0.662799     0.932702     6.084418
 C    -0.694067     0.754820     5.881722
 C    -1.444955     1.310733     6.992523
 C    -0.552732     1.910806     7.809082
 C     0.754657     1.621890     7.262423
 C     3.562648    -0.518080     2.536472
 N     3.548777    -0.388878     3.878001
 C     4.785471    -0.901400     4.293099
 C     5.531333    -1.376944     3.152917
 C     4.783090    -1.112392     2.056607
 C     5.320036    -0.803525     5.553201
 C     6.621829    -1.440144     5.850755
 C     6.732380    -2.838834     5.808326
 C     7.948800    -3.456542     6.082447
 C     9.094036    -2.706912     6.384899
 C     8.979207    -1.309267     6.401281
 C     7.764463    -0.680095     6.147996
 C    -1.280875     0.259950     4.732609
 C    -2.750113     0.058248     4.633337
 C    -3.652505     1.129688     4.692125
 C    -5.022675     0.904005     4.582265
 C    -5.536762    -0.389655     4.417164
 C    -4.627202    -1.453225     4.348789
 C    -3.254527    -1.236685     4.449054
 C     1.956480     1.843933     7.922146
 C     3.115003     1.202177     7.531794
 C     4.268486     1.150184     8.493682
 N     4.647988     2.515515     8.925347
 C     3.655629     3.310564     9.420151
 S     2.002531     2.720777     9.467211
 C     3.975684     4.563349     9.934965
 C     5.295736     4.995578     9.921116
 C     6.284064     4.179923     9.365653
 C     5.933323     2.943724     8.870086
 C     5.249959     0.336964     7.740581
 C     4.667055    -0.016710     6.562332
 N     3.356448     0.515445     6.417512
 C    10.401340    -3.380125     6.696405
 C    -7.019934    -0.628180     4.337299
 H     6.196182    -0.022657     8.117478
 H     6.520203    -1.808697     3.197346
 H    -2.117157    -0.026915     2.066334
 H    -2.519003     1.264859     7.096491
 H    -0.746537     2.457966     8.721641
 H     6.651704     2.263748     8.432719
 H     7.320119     4.491742     9.316618
 H     5.548409     5.972996    10.317740
 H     5.858529    -3.441608     5.577762
 H     8.009121    -4.541396     6.056028
 H     9.857469    -0.701870     6.604290
 H     7.716162     0.405279     6.132328
 H    -3.281173     2.145273     4.801641
 H    -5.704147     1.750130     4.621983
 H    -4.996580    -2.467093     4.216564
 H    -2.570468    -2.079763     4.397795
 H     3.180607     5.192799    10.317064
 H    10.492538    -4.336602     6.174743
 H    10.481781    -3.584366     7.770989
 H    11.250750    -2.750281     6.418717
 H    -7.453789    -0.698445     5.342031
 H    -7.247313    -1.561651     3.815759
 H    -7.528530     0.190635     3.820414
 H    -2.080107     0.126731    -0.030633
 H    -2.244144     0.176617    -2.496370
 H    -0.116806     0.099501    -3.856915
 H     2.056624    -0.048004    -2.665045
 H     5.029546    -1.317765     1.023988
 H     3.949019     0.613910     9.404703
81
3fus2+) DFT: -4325.58491546 G: -4325.044275
Ni     0.000000     0.000000     0.000000
 N     0.000000     0.000000     1.928807
 N     1.927612     0.000000     0.019282
 N     0.005545     0.009876    -1.925324
 N    -1.930990    -0.026210    -0.024620
 N    -1.529468     0.445997     5.204240
 C    -2.353811     0.519899     2.314018
 C    -1.048422     0.309776     2.735947
 C    -0.667114     0.188901     4.113364
 C     0.623377    -0.258146     4.140194
 H     1.256212    -0.507571     4.977223
 C     1.039587    -0.325501     2.778563
 C     2.355178    -0.575080     2.380176
 C     2.755765    -0.337101     1.066938
 C     4.135692    -0.241125     0.669611
 H     4.980097    -0.461863     1.306248
 C     4.147524     0.205006    -0.613010
 C     2.773292     0.326371    -1.011689
 C     2.338185     0.622786    -2.300687
 C     1.040374     0.377102    -2.726936
 C     0.649081     0.308638    -4.104201
 C    -0.637420    -0.150580    -4.139203
 H    -1.285076    -0.345818    -4.979395
 C    -1.032039    -0.304781    -2.778335
 C    -2.343594    -0.594359    -2.387596
 C    -2.751788    -0.392257    -1.071603
 C    -4.127171    -0.410067    -0.648656
 H    -4.963333    -0.705749    -1.264815
 C    -4.150679     0.021199     0.638658
 H    -5.012650     0.129532     1.282977
 C    -2.781931     0.229262     1.020633
 S    -3.557663     1.076798     3.462813
 C    -3.629750     1.127182     6.127957
 C    -2.822314     0.848034     5.017034
 C    -1.039204     0.301064     6.477546
 H    -0.010668    -0.018277     6.552008
 C    -1.808141     0.556148     7.579553
 H    -1.374217     0.427048     8.563452
 C    -3.133442     0.983253     7.406703
 H    -3.764223     1.194437     8.263011
 S     3.520832     1.247500    -3.436272
 C     3.373897    -0.982013     3.387818
 C     3.911263    -2.275727     3.358244
 C     4.872279    -2.665867     4.289529
 C     5.331545    -1.781252     5.273961
 C     4.798564    -0.485191     5.289828
 C     3.833512    -0.089142     4.365742
 H     3.572776    -2.980980     2.603721
 H     5.273307    -3.675718     4.247161
 H     5.149056     0.229339     6.030906
 H     3.451428     0.928262     4.389360
 C    -3.325617    -1.003434    -3.428833
 C    -4.363662    -0.152154    -3.832029
 C    -5.260241    -0.547401    -4.822852
 C    -5.157328    -1.802033    -5.438570
 C    -4.113013    -2.645162    -5.036009
 C    -3.207889    -2.254396    -4.051023
 H    -4.458944     0.832060    -3.380972
 H    -6.051288     0.134639    -5.125286
 H    -4.004482    -3.623056    -5.499149
 H    -2.408687    -2.929002    -3.754826
 H    -4.651645     1.447878     5.956901
 C     6.350694    -2.213441     6.293854
 H     6.989725    -3.011589     5.906158
 H     5.859244    -2.596524     7.196490
 H     6.988105    -1.378801     6.599602
 C    -6.149859    -2.239220    -6.481959
 H    -6.987374    -2.775529    -6.019506
 H    -5.692844    -2.915503    -7.210011
 H    -6.567444    -1.383513    -7.019886
 C     1.003805     0.517031    -6.464365
 C     1.758243     0.834904    -7.560071
 C     3.072794     1.290317    -7.378246
 C     3.573667     1.397943    -6.097726
 C     2.780462     1.057714    -4.993539
 N     1.497057     0.630173    -5.189081
 H    -0.014455     0.167716    -6.545633
 H     1.322230     0.729652    -8.545882
 H     3.692435     1.550237    -8.229258
 H     4.588234     1.737955    -5.920593
 H     5.009618     0.394751    -1.238207
81
3fus2+)+. DFT: -4325.35922752 G: -4324.818768
Ni     0.008909     0.011759    -0.110309
 N     1.910934     0.437252    -0.150329
 N     0.456760    -1.880455    -0.073646
 N    -1.883522    -0.421623    -0.096845
 N    -0.452338     1.910606    -0.107641
 N     4.744189     2.643028    -0.728369
 C     1.745047     2.820280    -0.661204
 C     2.454405     1.638421    -0.482241
 C     3.883164     1.570588    -0.420780
 C     4.208035     0.315791     0.022640
 H     5.173392    -0.104992     0.252865
 C     2.973877    -0.380972     0.136077
 C     2.867738    -1.759720     0.444994
 C     1.665567    -2.448140     0.268291
 C     1.578336    -3.882353     0.216229
 H     2.387970    -4.565054     0.427047
 C     0.317971    -4.184850    -0.196482
 C    -0.360677    -2.933180    -0.353733
 C    -1.727213    -2.788873    -0.671437
 C    -2.432421    -1.607539    -0.475354
 C    -3.859995    -1.510070    -0.487132
 C    -4.181774    -0.248395    -0.059504
 H    -5.147463     0.216284     0.061312
 C    -2.939928     0.407155     0.164128
 C    -2.840296     1.786205     0.485898
 C    -1.643991     2.480785     0.299223
 C    -1.507444     3.908333     0.393815
 H    -2.261817     4.591460     0.753134
 C    -0.256920     4.213624    -0.046158
 H     0.198241     5.192727    -0.104877
 C     0.381963     2.962662    -0.327883
 S     2.563205     4.245843    -1.218429
 C     5.137594     4.885405    -1.472858
 C     4.256435     3.857790    -1.123780
 C     6.099093     2.449111    -0.651071
 H     6.418726     1.468695    -0.331566
 C     6.986300     3.440898    -0.973671
 H     8.047582     3.238186    -0.897796
 C     6.502491     4.684755    -1.400487
 H     7.184932     5.483804    -1.667531
 S    -2.553083    -4.207450    -1.233837
 C     4.060377    -2.513793     0.883379
 C     4.050271    -3.153281     2.134949
 C     5.160378    -3.869459     2.569698
 C     6.303745    -3.996170     1.767766
 C     6.295812    -3.377698     0.508560
 C     5.201345    -2.638426     0.072956
 H     3.176272    -3.068658     2.774638
 H     5.136421    -4.342907     3.547773
 H     7.156673    -3.485865    -0.146061
 H     5.212554    -2.201025    -0.921400
 C    -4.061126     2.481284     0.933317
 C    -4.582890     3.591167     0.246302
 C    -5.745121     4.211421     0.690693
 C    -6.413709     3.768825     1.841896
 C    -5.890039     2.658396     2.521246
 C    -4.744648     2.013010     2.070749
 H    -4.102079     3.938737    -0.663222
 H    -6.144533     5.052178     0.129714
 H    -6.387800     2.294022     3.416106
 H    -4.355432     1.160440     2.620388
 H     4.728614     5.838969    -1.788677
 C     7.506232    -4.758352     2.248176
 H     7.221030    -5.568697     2.924412
 H     8.184826    -4.096139     2.799791
 H     8.070415    -5.182676     1.413340
 C    -7.641578     4.473928     2.343638
 H    -7.365201     5.257763     3.059534
 H    -8.316048     3.785379     2.859872
 H    -8.188860     4.954414     1.528361
 C    -6.075796    -2.331479    -0.874897
 C    -6.962424    -3.299866    -1.263721
 C    -6.480257    -4.551799    -1.668238
 C    -5.118421    -4.783413    -1.654762
 C    -4.238553    -3.779017    -1.240536
 N    -4.723654    -2.556594    -0.866224
 H    -6.393401    -1.347215    -0.564818
 H    -8.021580    -3.073274    -1.254344
 H    -7.161851    -5.332784    -1.986085
 H    -4.711017    -5.742411    -1.955932
 H    -0.104285    -5.168349    -0.351855
81
3fus2+)2+ DFT: -4325.10556834 G: -4324.560677
Ni     0.021844     0.006167    -0.071058
 N     1.904283     0.403358    -0.163977
 N     0.452292    -1.859172    -0.058747
 N    -1.845584    -0.408722    -0.073235
 N    -0.431029     1.885594    -0.014571
 N     4.682585     2.519025    -1.159264
 C     1.737978     2.779661    -0.684171
 C     2.429168     1.586923    -0.600363
 C     3.853353     1.488272    -0.689403
 C     4.201244     0.254774    -0.200500
 H     5.183360    -0.149813    -0.024996
 C     2.972871    -0.404812     0.070787
 C     2.841433    -1.763521     0.540471
 C     1.629327    -2.433984     0.382611
 C     1.516893    -3.867334     0.361551
 H     2.303888    -4.560910     0.618180
 C     0.280616    -4.157436    -0.135126
 C    -0.349899    -2.899639    -0.374021
 C    -1.697835    -2.721796    -0.816167
 C    -2.386741    -1.542845    -0.608779
 C    -3.805603    -1.404540    -0.719754
 C    -4.132775    -0.182778    -0.183907
 H    -5.095175     0.294095    -0.085012
 C    -2.896227     0.400719     0.201848
 C    -2.781319     1.753486     0.690609
 C    -1.579153     2.439143     0.539991
 C    -1.378853     3.839588     0.787358
 H    -2.065738     4.500321     1.293328
 C    -0.157792     4.159080     0.272096
 H     0.323828     5.126947     0.277445
 C     0.402261     2.930856    -0.195852
 S     2.507595     4.203504    -1.255605
 C     5.009237     4.750312    -1.978462
 C     4.174088     3.752151    -1.475036
 C     6.019181     2.274695    -1.332885
 H     6.355021     1.277478    -1.089948
 C     6.866597     3.240070    -1.811687
 H     7.915779     2.999143    -1.932472
 C     6.359854     4.501954    -2.145246
 H     7.011778     5.276848    -2.532509
 S    -2.481330    -4.084204    -1.501724
 C     3.963040    -2.468458     1.145925
 C     3.754631    -3.102904     2.393449
 C     4.792621    -3.766478     3.029092
 C     6.059521    -3.870418     2.433743
 C     6.249700    -3.276782     1.169290
 C     5.237638    -2.572722     0.543183
 H     2.787800    -3.021957     2.880592
 H     4.619408    -4.214765     4.003050
 H     7.206527    -3.387943     0.667620
 H     5.404503    -2.187181    -0.457068
 C    -3.976353     2.385061     1.227852
 C    -4.412451     3.660866     0.803515
 C    -5.548331     4.231668     1.352731
 C    -6.274926     3.581638     2.366280
 C    -5.844021     2.307299     2.779758
 C    -4.738062     1.703193     2.207018
 H    -3.902228     4.163031    -0.011990
 H    -5.890224     5.194044     0.983283
 H    -6.388605     1.786714     3.562312
 H    -4.418833     0.726367     2.558322
 H     4.581532     5.716173    -2.225491
 C     7.184465    -4.586312     3.113242
 H     6.834538    -5.175485     3.963167
 H     7.922826    -3.864290     3.483640
 H     7.709337    -5.246106     2.415213
 C    -7.468130     4.229820     2.996230
 H    -7.157576     4.797800     3.882829
 H    -8.199576     3.488084     3.327041
 H    -7.953237     4.931243     2.313245
 C    -5.979599    -2.124203    -1.408704
 C    -6.834540    -3.038836    -1.966926
 C    -6.336533    -4.269116    -2.412470
 C    -4.987981    -4.541777    -2.268584
 C    -4.143917    -3.596201    -1.684499
 N    -4.642798    -2.388128    -1.268556
 H    -6.310501    -1.154937    -1.065784
 H    -7.883537    -2.784567    -2.058213
 H    -6.994538    -5.003098    -2.863676
 H    -4.570394    -5.487060    -2.598485
 H    -0.148149    -5.135342    -0.304807
