43
[Co(DIM)Br2]+ singlet
Co                 0.000069    0.000201    0.030931
Br                -0.027524    0.032234    2.490958
Br                 0.105037   -0.108415   -2.423252
N                 0.262175   -1.924236    0.190350
N                 1.942349    0.002759   -0.016514
N                -0.228134    1.980754    0.056266
N                -1.987782   -0.041304   -0.105609
C                 1.502276   -2.276859    0.256825
C                 2.468492   -1.175483    0.011986
C                 2.777432    1.165675   -0.339544
C                 2.171840    2.501729    0.075778
C                 0.825912    2.810851   -0.569010
C                -1.602968    2.314417   -0.395261
C                -2.525377    1.295988    0.252247
C                -2.701291   -1.166696    0.537416
C                -2.181719   -2.484234   -0.025081
C                -0.803892   -2.893936    0.483646
C                 2.000482   -3.650262    0.582624
C                 3.921766   -1.445857   -0.226266
H                 2.932754    1.150721   -1.426626
H                 3.754640    1.048982    0.138749
H                 2.074011    2.547256    1.168486
H                 2.885689    3.278104   -0.218970
H                 0.835289    2.601118   -1.641665
H                 0.564341    3.864553   -0.415015
H                -1.629783    2.228169   -1.485182
H                -1.856379    3.339587   -0.106446
H                -3.556446    1.394601   -0.102341
H                -2.506859    1.386535    1.341898
H                -3.771321   -1.057402    0.323714
H                -2.546714   -1.098817    1.617147
H                -2.871925   -3.284060    0.263343
H                -2.179254   -2.437185   -1.121944
H                -0.539442   -3.858946    0.042815
H                -0.834654   -3.013906    1.574064
H                 1.267907   -4.222359    1.154401
H                 2.926124   -3.579176    1.161885
H                 2.228632   -4.195507   -0.343827
H                 4.256353   -0.903784   -1.117993
H                 4.111633   -2.511491   -0.363634
H                 4.517436   -1.085707    0.623398
H                -2.140008   -0.151007   -1.112113
H                -0.196174    2.191722    1.057744
43
[Co(DIM)Br2]+ singlet
Co                -0.000371    0.001313    0.028465
Br                -0.008867    0.044631    2.488554
Br                 0.093545   -0.127047   -2.426220
N                 0.262886   -1.921030    0.194837
N                 1.941910    0.004660   -0.023867
N                -0.231304    1.981952    0.043034
N                -1.989913   -0.040218   -0.098942
C                 1.502626   -2.276387    0.247114
C                 2.469360   -1.172882    0.007668
C                 2.782235    1.171664   -0.323206
C                 2.164844    2.508955    0.073048
C                 0.823478    2.807240   -0.587605
C                -1.608318    2.313632   -0.404637
C                -2.526296    1.298527    0.256322
C                -2.699743   -1.165810    0.548651
C                -2.182577   -2.483347   -0.017627
C                -0.801853   -2.893103    0.484782
C                 1.998954   -3.654943    0.559036
C                 3.925924   -1.446576   -0.211142
H                 2.967946    1.157384   -1.405675
H                 3.745657    1.057128    0.183125
H                 2.055608    2.565992    1.164189
H                 2.879463    3.285002   -0.221356
H                 0.840190    2.581167   -1.656860
H                 0.558691    3.862500   -0.449386
H                -1.640221    2.219206   -1.493765
H                -1.859227    3.340900   -0.120619
H                -3.560731    1.393578   -0.089624
H                -2.496653    1.395141    1.345241
H                -3.771060   -1.057694    0.340632
H                -2.537007   -1.097828    1.627292
H                -2.871230   -3.283575    0.274215
H                -2.186248   -2.436836   -1.114609
H                -0.536623   -3.856730    0.041216
H                -0.829828   -3.015180    1.575329
H                 1.279472   -4.216756    1.157884
H                 2.944349   -3.594919    1.106588
H                 2.186068   -4.206568   -0.373153
H                 4.301272   -0.844489   -1.045277
H                 4.100460   -2.502423   -0.426992
H                 4.500275   -1.173634    0.685311
H                -2.144834   -0.151703   -1.104962
H                -0.197319    2.198436    1.043368
43
[Co(DIM)Br2]+ triplet
Co                 0.003401   -0.000968    0.033063
Br                -0.095987    0.023191    2.688642
Br                 0.115668   -0.049233   -2.621845
N                 0.269924   -1.926145    0.218559
N                 1.948970   -0.002781   -0.037973
N                -0.236567    1.986661    0.081360
N                -1.990422   -0.036217   -0.134304
C                 1.514203   -2.278576    0.273928
C                 2.474167   -1.185472   -0.007610
C                 2.775645    1.163889   -0.368467
C                 2.175848    2.491521    0.083828
C                 0.822964    2.814863   -0.537995
C                -1.607761    2.322676   -0.384159
C                -2.533825    1.296637    0.236803
C                -2.705526   -1.166676    0.498176
C                -2.164843   -2.490815   -0.026344
C                -0.799885   -2.884990    0.529300
C                 2.009141   -3.647609    0.613933
C                 3.920908   -1.459332   -0.266558
H                 2.903600    1.162033   -1.458673
H                 3.761359    1.040789    0.089744
H                 2.094745    2.515640    1.178339
H                 2.884738    3.273145   -0.207819
H                 0.814475    2.619851   -1.613516
H                 0.567550    3.866539   -0.362391
H                -1.614695    2.248906   -1.475116
H                -1.861604    3.344436   -0.084787
H                -3.560977    1.393606   -0.128678
H                -2.526078    1.365691    1.328011
H                -3.768858   -1.066876    0.249901
H                -2.581216   -1.078252    1.580488
H                -2.860322   -3.285545    0.262378
H                -2.133121   -2.468283   -1.123191
H                -0.526497   -3.863282    0.125542
H                -0.850644   -2.961803    1.622430
H                 1.293832   -4.192821    1.232134
H                 2.961299   -3.575329    1.147629
H                 2.184944   -4.217990   -0.309059
H                 4.252699   -0.897432   -1.146360
H                 4.098635   -2.523430   -0.430488
H                 4.524467   -1.126845    0.589237
H                -2.102236   -0.138166   -1.149153
H                -0.207130    2.164128    1.091438
43
[Co(DIM)Br2] doublet
Co                 0.008525    0.007279    0.042515
Br                -0.263570    0.073064    2.899857
Br                 0.081099    0.109185   -2.859227
N                 0.282372   -1.906185    0.233823
N                 1.954054    0.004130   -0.042711
N                -0.230443    1.985932    0.121539
N                -1.973142   -0.059392   -0.181516
C                 1.523989   -2.264983    0.282037
C                 2.482023   -1.176606   -0.029102
C                 2.770187    1.170524   -0.392324
C                 2.183469    2.488768    0.109113
C                 0.818984    2.832176   -0.480606
C                -1.589536    2.316497   -0.369203
C                -2.532805    1.262467    0.187410
C                -2.706924   -1.183080    0.432681
C                -2.125726   -2.517611   -0.024281
C                -0.770537   -2.858916    0.592434
C                 1.998510   -3.638611    0.659629
C                 3.920417   -1.481478   -0.332167
H                 2.837463    1.196977   -1.488007
H                 3.782220    1.053714    0.008865
H                 2.118333    2.477967    1.205506
H                 2.890536    3.279399   -0.167350
H                 0.804920    2.648681   -1.559344
H                 0.580460    3.888094   -0.293383
H                -1.561020    2.263776   -1.462017
H                -1.883772    3.327474   -0.061171
H                -3.550702    1.382174   -0.203925
H                -2.556300    1.310170    1.280672
H                -3.766479   -1.116120    0.150168
H                -2.618986   -1.073880    1.518079
H                -2.820170   -3.314940    0.264823
H                -2.051850   -2.531441   -1.119944
H                -0.482932   -3.870506    0.288223
H                -0.853608   -2.841637    1.687241
H                 1.442139   -4.004189    1.529320
H                 3.063994   -3.635608    0.899442
H                 1.830984   -4.345146   -0.164955
H                 4.310496   -0.800488   -1.093885
H                 4.027405   -2.508125   -0.692474
H                 4.537793   -1.372390    0.570426
H                -2.047360   -0.154769   -1.199811
H                -0.219519    2.146983    1.133975
43
[Co(DIM)Br2] doublet
Co                 0.004044    0.004413    0.020313
Br                -0.211887    0.096382    2.898156
Br                 0.053519    0.049586   -2.844968
N                 0.277816   -1.910299    0.223941
N                 1.946590   -0.000037   -0.064454
N                -0.229329    1.983965    0.109189
N                -1.982235   -0.050138   -0.168832
C                 1.519332   -2.267186    0.283983
C                 2.479553   -1.177309   -0.019337
C                 2.765413    1.163804   -0.414040
C                 2.182752    2.482715    0.092080
C                 0.817217    2.830885   -0.495131
C                -1.594152    2.322656   -0.358686
C                -2.531183    1.271421    0.216664
C                -2.703083   -1.179901    0.449186
C                -2.133460   -2.505091   -0.050552
C                -0.777842   -2.872517    0.551074
C                 1.999636   -3.637537    0.669642
C                 3.926934   -1.474467   -0.292148
H                 2.826745    1.190499   -1.510462
H                 3.779261    1.043841   -0.018305
H                 2.117900    2.465579    1.188588
H                 2.891531    3.273288   -0.180731
H                 0.799737    2.648240   -1.574246
H                 0.580483    3.886764   -0.304200
H                -1.584446    2.268008   -1.451984
H                -1.876586    3.335772   -0.046110
H                -3.557219    1.393919   -0.152025
H                -2.528395    1.316204    1.310337
H                -3.770149   -1.106728    0.197731
H                -2.582637   -1.088606    1.533219
H                -2.831064   -3.308001    0.214877
H                -2.060926   -2.483247   -1.146475
H                -0.492882   -3.873048    0.208810
H                -0.860044   -2.896408    1.646154
H                 1.371386   -4.055327    1.462495
H                 3.032518   -3.601676    1.025301
H                 1.958499   -4.322222   -0.189227
H                 4.300901   -0.847415   -1.107546
H                 4.063442   -2.523432   -0.567291
H                 4.539497   -1.271879    0.597781
H                -2.077186   -0.139331   -1.185893
H                -0.205006    2.133190    1.123499
42
[Co(DIM)Br]2+ singlet
Co                -0.003871    0.023359    0.212972
Br                -0.057756    0.076567    2.594929
N                 0.248716   -1.924043    0.311625
N                 1.938137    0.012683    0.000479
N                -0.241550    1.990245    0.120068
N                -1.949845   -0.051786   -0.087881
C                 1.483528   -2.288518    0.223780
C                 2.439497   -1.176713   -0.074944
C                 2.804539    1.176486   -0.240099
C                 2.175182    2.496165    0.180484
C                 0.849091    2.778105   -0.510865
C                -1.573032    2.277112   -0.484383
C                -2.543856    1.293617    0.130614
C                -2.731857   -1.152375    0.524070
C                -2.176085   -2.499673    0.088655
C                -0.822683   -2.854685    0.695646
C                 2.031345   -3.660052    0.438280
C                 3.869860   -1.446398   -0.403183
H                 3.032625    1.196817   -1.313812
H                 3.745334    1.025581    0.298855
H                 2.042132    2.528206    1.269489
H                 2.883885    3.287147   -0.084417
H                 0.886434    2.512804   -1.572189
H                 0.581733    3.836791   -0.422755
H                -1.488795    2.114699   -1.563557
H                -1.852824    3.317023   -0.293139
H                -3.533294    1.344083   -0.333278
H                -2.640298    1.446380    1.209380
H                -3.770475   -1.046607    0.190952
H                -2.694215   -1.026351    1.609520
H                -2.877809   -3.278883    0.403012
H                -2.115834   -2.535343   -1.006986
H                -0.560751   -3.867846    0.387859
H                -0.886106   -2.828742    1.790183
H                 1.318031   -4.332438    0.912764
H                 2.926535   -3.588155    1.067029
H                 2.345415   -4.082256   -0.525693
H                 4.178155   -0.834485   -1.257978
H                 4.040913   -2.500073   -0.625830
H                 4.497283   -1.157625    0.452560
H                -1.955770   -0.216825   -1.104732
H                -0.287463    2.291193    1.098223
42
[Co(DIM)Br]2+ triplet
Co                 0.005702    0.032628    0.319249
Br                -0.151202    0.129672    2.780059
N                 0.263686   -1.916081    0.396927
N                 1.937305    0.007954    0.007208
N                -0.249392    2.003509    0.126567
N                -1.941969   -0.063341   -0.127092
C                 1.489070   -2.292840    0.229972
C                 2.435843   -1.184782   -0.090858
C                 2.797996    1.174447   -0.236622
C                 2.175644    2.487909    0.214986
C                 0.854826    2.793290   -0.475642
C                -1.564879    2.270620   -0.522044
C                -2.544345    1.283814    0.067886
C                -2.727636   -1.153362    0.498053
C                -2.150059   -2.510197    0.128960
C                -0.813387   -2.831515    0.793436
C                 2.031136   -3.675563    0.371996
C                 3.856153   -1.447919   -0.458604
H                 3.006839    1.209465   -1.313544
H                 3.746493    1.015476    0.286193
H                 2.040872    2.496014    1.304232
H                 2.888788    3.280458   -0.031863
H                 0.896092    2.555469   -1.542826
H                 0.592810    3.850760   -0.359597
H                -1.443437    2.105914   -1.596739
H                -1.858339    3.308856   -0.341797
H                -3.521598    1.326684   -0.421862
H                -2.669323    1.439482    1.143499
H                -3.757166   -1.069008    0.131435
H                -2.722412   -0.989168    1.579111
H                -2.855599   -3.281666    0.453400
H                -2.056733   -2.587141   -0.961781
H                -0.541658   -3.856492    0.540846
H                -0.908305   -2.749646    1.882668
H                 1.333551   -4.363562    0.846476
H                 2.951127   -3.634372    0.966739
H                 2.303822   -4.058140   -0.620870
H                 4.140442   -0.822610   -1.312202
H                 4.022083   -2.498151   -0.700119
H                 4.504802   -1.169504    0.384784
H                -1.916947   -0.245430   -1.139390
H                -0.326492    2.303260    1.104478
42
[Co(DIM)Br]2+ quintet
Co                 0.017291    0.130123    0.822673
Br                -0.151864    0.359063    3.094206
N                 0.279089   -1.932760    0.685960
N                 1.982416    0.022471    0.248099
N                -0.276842    2.135614    0.181004
N                -1.849026   -0.121217   -0.106719
C                 1.433403   -2.298742    0.252544
C                 2.388714   -1.163370   -0.059407
C                 2.837585    1.187332   -0.008937
C                 2.177617    2.510068    0.366428
C                 0.904679    2.801839   -0.428862
C                -1.495389    2.206631   -0.668174
C                -2.506950    1.209579   -0.133067
C                -2.695066   -1.193651    0.474596
C                -2.073414   -2.572681    0.282291
C                -0.801805   -2.823439    1.098835
C                 1.920868   -3.693827    0.045534
C                 3.724490   -1.413742   -0.674901
H                 3.095282    1.194822   -1.075832
H                 3.769659    1.053231    0.553080
H                 1.967968    2.547555    1.443759
H                 2.908314    3.297848    0.156617
H                 0.998947    2.428714   -1.453678
H                 0.707093    3.878796   -0.470385
H                -1.205115    1.932825   -1.687272
H                -1.900991    3.223191   -0.673455
H                -3.400108    1.171995   -0.765992
H                -2.810614    1.454954    0.890191
H                -3.673217   -1.158022   -0.020253
H                -2.840601   -0.966285    1.535849
H                -2.810695   -3.317274    0.599923
H                -1.867497   -2.740540   -0.782577
H                -0.514949   -3.872832    1.019398
H                -0.999404   -2.601966    2.155171
H                 1.203689   -4.448993    0.363633
H                 2.862879   -3.831581    0.590251
H                 2.142666   -3.833951   -1.020749
H                 3.792941   -0.850031   -1.615391
H                 3.909169   -2.468357   -0.873089
H                 4.508165   -1.021149   -0.013181
H                -1.622187   -0.383007   -1.072945
H                -0.482991    2.635955    1.050533
42
[Co(DIM)Br]+ doublet
Co                 0.000460    0.019900    0.127648
Br                -0.144783    0.057664    2.809562
N                 0.274036   -1.905459    0.218241
N                 1.946288    0.011586   -0.076451
N                -0.241640    1.999022    0.108595
N                -1.969978   -0.054379   -0.176019
C                 1.516460   -2.266099    0.232213
C                 2.473286   -1.171782   -0.075558
C                 2.788292    1.184313   -0.348631
C                 2.172191    2.494203    0.134347
C                 0.824335    2.825285   -0.498526
C                -1.594498    2.312180   -0.415670
C                -2.539856    1.273879    0.162114
C                -2.707440   -1.174144    0.450657
C                -2.136642   -2.512809   -0.005049
C                -0.774923   -2.857597    0.593906
C                 1.996041   -3.641337    0.591765
C                 3.915327   -1.470449   -0.354275
H                 2.947965    1.235172   -1.434587
H                 3.767265    1.053576    0.123072
H                 2.066291    2.478031    1.227111
H                 2.881301    3.291360   -0.114601
H                 0.836712    2.624722   -1.575811
H                 0.581761    3.884831   -0.347600
H                -1.557167    2.227705   -1.507499
H                -1.891749    3.332620   -0.148585
H                -3.554913    1.377657   -0.238114
H                -2.569512    1.346632    1.253540
H                -3.766794   -1.100117    0.172847
H                -2.611594   -1.056569    1.534067
H                -2.830892   -3.305098    0.296654
H                -2.078719   -2.533267   -1.102128
H                -0.492399   -3.868227    0.284371
H                -0.840150   -2.839699    1.689556
H                 1.453218   -4.010286    1.468458
H                 3.065247   -3.642238    0.812525
H                 1.811179   -4.340606   -0.235127
H                 4.330947   -0.759100   -1.072895
H                 4.026656   -2.482616   -0.752292
H                 4.503169   -1.403563    0.572211
H                -2.070665   -0.167579   -1.190405
H                -0.249913    2.207873    1.112068
42
[Co(DIM)Br]+ quartet
Co                 0.014276    0.199730    0.814131
Br                -0.515245    0.343920    3.229000
N                 0.340271   -1.902216    0.780317
N                 1.994168    0.036227    0.172469
N                -0.297462    2.212013    0.195448
N                -1.857363   -0.134947   -0.153380
C                 1.471901   -2.281667    0.305047
C                 2.422477   -1.159757   -0.042946
C                 2.824322    1.210627   -0.131847
C                 2.171626    2.533737    0.274404
C                 0.865562    2.856891   -0.461392
C                -1.539329    2.241287   -0.620369
C                -2.516353    1.191234   -0.098449
C                -2.671618   -1.223632    0.425589
C                -1.984959   -2.581028    0.277958
C                -0.746546   -2.789486    1.167243
C                 1.940654   -3.685090    0.055148
C                 3.763411   -1.512253   -0.608505
H                 3.027307    1.225537   -1.210422
H                 3.788135    1.110548    0.380255
H                 2.001594    2.557645    1.359570
H                 2.900305    3.320828    0.049376
H                 0.913693    2.479696   -1.489280
H                 0.708867    3.942065   -0.508475
H                -1.261061    1.994374   -1.651013
H                -1.998837    3.236631   -0.615039
H                -3.441154    1.200324   -0.689706
H                -2.769919    1.389717    0.949050
H                -3.652943   -1.252239   -0.068725
H                -2.825402   -0.988139    1.484256
H                -2.710585   -3.354588    0.554481
H                -1.716163   -2.747054   -0.774307
H                -0.461009   -3.844565    1.145335
H                -1.006717   -2.521623    2.198157
H                 1.229120   -4.437490    0.395769
H                 2.901933   -3.849384    0.556317
H                 2.113569   -3.823663   -1.019894
H                 4.329032   -0.631969   -0.915994
H                 3.633744   -2.177628   -1.470350
H                 4.342648   -2.069430    0.139478
H                -1.692182   -0.357648   -1.137844
H                -0.479567    2.717653    1.064846
42
[Co(DIM)Br] AF-singlet
Co                 0.025809    0.008689    0.221881
Br                -0.483509    0.271318    2.970047
N                 0.269816   -1.895020    0.202973
N                 1.935458    0.013759   -0.050975
N                -0.232766    2.001849    0.123239
N                -1.959305   -0.075908   -0.167518
C                 1.562721   -2.278073    0.168173
C                 2.484128   -1.221625   -0.054683
C                 2.793051    1.166749   -0.302427
C                 2.183492    2.488528    0.163953
C                 0.839368    2.820409   -0.477181
C                -1.567500    2.288865   -0.453984
C                -2.536436    1.260365    0.106785
C                -2.719883   -1.171629    0.468193
C                -2.137133   -2.525639    0.075131
C                -0.756260   -2.818452    0.667995
C                 1.965977   -3.713631    0.388273
C                 3.953295   -1.420639   -0.323885
H                 3.011023    1.246220   -1.380971
H                 3.761869    1.047192    0.200756
H                 2.063718    2.479045    1.256192
H                 2.894220    3.287024   -0.081030
H                 0.862255    2.610803   -1.553483
H                 0.601473    3.884889   -0.343274
H                -1.488542    2.179809   -1.542080
H                -1.887316    3.313747   -0.227187
H                -3.534638    1.362303   -0.337899
H                -2.610024    1.362945    1.193513
H                -3.773793   -1.107714    0.161036
H                -2.653192   -1.021640    1.549894
H                -2.826015   -3.306423    0.420962
H                -2.089621   -2.595765   -1.021648
H                -0.496512   -3.853838    0.418868
H                -0.826934   -2.750042    1.765649
H                 1.603863   -4.071672    1.362018
H                 3.049680   -3.844222    0.372910
H                 1.531786   -4.378519   -0.372496
H                 4.254938   -0.872828   -1.227025
H                 4.206767   -2.471843   -0.474717
H                 4.575163   -1.035457    0.497861
H                -2.022729   -0.223991   -1.178381
H                -0.273562    2.235253    1.120250
42
[Co(DIM)Br] AF-triplet
Co                 0.057240    0.087703    0.882043
Br                -0.792060    0.704313    3.213256
N                 0.342691   -1.905766    0.781659
N                 1.958004    0.033967    0.203720
N                -0.262345    2.161568    0.202655
N                -1.849741   -0.115059   -0.125768
C                 1.521027   -2.283312    0.268544
C                 2.427743   -1.209889   -0.021910
C                 2.824031    1.170394   -0.083456
C                 2.191988    2.513425    0.290626
C                 0.885611    2.818746   -0.449204
C                -1.510169    2.239082   -0.583917
C                -2.502899    1.203738   -0.063264
C                -2.659645   -1.221334    0.417544
C                -1.981867   -2.576489    0.190928
C                -0.735849   -2.843216    1.056063
C                 1.838097   -3.736708    0.010126
C                 3.826887   -1.406901   -0.544704
H                 3.075276    1.195530   -1.156890
H                 3.782062    1.075573    0.451008
H                 2.013272    2.557892    1.374274
H                 2.921913    3.296956    0.052261
H                 0.945724    2.438165   -1.476654
H                 0.720487    3.905064   -0.508855
H                -1.258915    2.000474   -1.624804
H                -1.948736    3.246259   -0.563848
H                -3.429970    1.229237   -0.654495
H                -2.745952    1.400886    0.986183
H                -3.654293   -1.224899   -0.054751
H                -2.789782   -1.033514    1.489707
H                -2.717507   -3.360151    0.413765
H                -1.716215   -2.673897   -0.871859
H                -0.435770   -3.888403    0.916127
H                -1.030258   -2.727405    2.109227
H                 1.769637   -4.323721    0.936518
H                 2.835628   -3.884601   -0.405353
H                 1.115286   -4.173034   -0.693371
H                 3.964533   -0.876296   -1.497748
H                 4.082803   -2.455279   -0.703244
H                 4.563969   -0.983484    0.153125
H                -1.666142   -0.322634   -1.109270
H                -0.421592    2.622209    1.099716
42
[Co(DIM)Br] quintet
Co                 0.038195    0.062197    0.663050
Br                -0.608520    0.527346    3.140600
N                 0.285671   -1.947685    0.421382
N                 2.011791    0.031225    0.141383
N                -0.272658    2.143205    0.172578
N                -1.977984   -0.061402   -0.102685
C                 1.568823   -2.300805    0.216224
C                 2.493365   -1.225426    0.004208
C                 2.852789    1.173663   -0.170306
C                 2.186357    2.512236    0.172412
C                 0.853243    2.780524   -0.540265
C                -1.578938    2.295179   -0.503467
C                -2.567450    1.278154    0.069807
C                -2.719967   -1.176546    0.515314
C                -2.118947   -2.526891    0.101943
C                -0.762172   -2.905876    0.723568
C                 1.979556   -3.753756    0.219956
C                 3.936081   -1.432136   -0.379601
H                 3.108020    1.183023   -1.244675
H                 3.813035    1.122530    0.367586
H                 2.030165    2.584553    1.258145
H                 2.890896    3.306765   -0.102804
H                 0.877610    2.367745   -1.556706
H                 0.679051    3.863327   -0.626378
H                -1.424569    2.086088   -1.569159
H                -1.969685    3.317333   -0.409680
H                -3.542299    1.367267   -0.430708
H                -2.703304    1.443490    1.143646
H                -3.777640   -1.141161    0.211358
H                -2.667989   -1.041935    1.601605
H                -2.834771   -3.310285    0.382229
H                -2.033217   -2.549754   -0.994560
H                -0.513611   -3.916760    0.374028
H                -0.896493   -2.971817    1.817077
H                 1.603137   -4.251564    1.123693
H                 3.062013   -3.889769    0.195840
H                 1.549790   -4.294308   -0.636626
H                 4.171502   -0.859078   -1.287438
H                 4.184745   -2.476692   -0.573543
H                 4.611974   -1.058334    0.404248
H                -1.919707   -0.248014   -1.105516
H                -0.343685    2.569334    1.097945
41
[Co(DIM)]3+ singlet
C                 2.745569   -1.456292   -0.526570
C                 3.206113   -0.640585   -1.688371
N                 1.566642   -1.157234   -0.079390
N                 2.491844    0.411326   -1.929513
C                 4.393920   -1.050277   -2.488542
H                 5.277519   -0.502444   -2.129432
H                 4.584089   -2.120192   -2.378186
H                 4.246385   -0.808890   -3.544462
C                 3.609583   -2.520463    0.052807
H                 3.303103   -3.496090   -0.352340
H                 4.657114   -2.352407   -0.205035
H                 3.496689   -2.553384    1.139945
Co                 0.834498    0.495411   -0.843977
N                 0.274802    2.296316   -1.455779
N                -0.877563    0.499953    0.148512
C                -1.179365    2.472707   -1.176559
H                -1.433892    3.534825   -1.230248
H                -1.733185    1.921905   -1.942488
C                -1.412001    1.890522    0.198027
H                -2.470708    1.863319    0.470050
H                -0.848054    2.435267    0.960986
C                 2.806861    1.287788   -3.069021
H                 3.893070    1.383949   -3.143675
H                 2.443825    0.780012   -3.971367
C                 0.674022    2.680416   -2.832443
H                 0.193264    1.985113   -3.527320
H                 0.279904    3.687522   -3.009637
C                 1.012311   -1.879563    1.078054
H                 1.569702   -1.545535    1.962143
H                 1.203986   -2.947031    0.937767
C                -0.870510   -0.195051    1.460724
H                -0.181487    0.341409    2.120039
H                -1.884491   -0.118071    1.868405
C                -0.479198   -1.655664    1.286217
H                -0.753058   -2.196540    2.197232
H                -1.051601   -2.094848    0.458937
C                 2.188912    2.675852   -2.966346
H                 2.454358    3.205810   -3.886201
H                 2.633047    3.228710   -2.128649
H                 0.790253    2.899930   -0.800000
H                -1.483760   -0.039561   -0.485107
41
[Co(DIM)]3+ triplet
C                 2.755439   -1.463811   -0.530138
C                 3.214305   -0.653723   -1.697267
N                 1.576313   -1.165509   -0.083716
N                 2.496362    0.393218   -1.945809
C                 4.406836   -1.062926   -2.491253
H                 5.290398   -0.525350   -2.117044
H                 4.588555   -2.135252   -2.388188
H                 4.271875   -0.811541   -3.546210
C                 3.622170   -2.522034    0.057027
H                 3.314965   -3.501877   -0.336995
H                 4.668852   -2.355811   -0.205517
H                 3.512263   -2.543449    1.144837
Co                 0.833214    0.490652   -0.854706
N                 0.261751    2.316778   -1.450444
N                -0.892620    0.503076    0.147958
C                -1.194728    2.477608   -1.178185
H                -1.459083    3.537616   -1.232570
H                -1.739426    1.921649   -1.946713
C                -1.427604    1.893818    0.195782
H                -2.486951    1.864224    0.466040
H                -0.865982    2.439273    0.959636
C                 2.793881    1.274022   -3.084415
H                 3.878934    1.364149   -3.181460
H                 2.406319    0.778868   -3.983414
C                 0.675927    2.700723   -2.821275
H                 0.182334    2.022230   -3.523625
H                 0.304447    3.718121   -2.991895
C                 1.022146   -1.872758    1.081525
H                 1.575628   -1.526016    1.963121
H                 1.215935   -2.941773    0.955500
C                -0.874683   -0.194536    1.457373
H                -0.191534    0.347832    2.117768
H                -1.889744   -0.129123    1.865780
C                -0.472119   -1.653074    1.283172
H                -0.746640   -2.194313    2.193725
H                -1.038986   -2.096278    0.454269
C                 2.192232    2.669261   -2.954929
H                 2.464197    3.210506   -3.866277
H                 2.647344    3.200433   -2.109234
H                 0.774097    2.911952   -0.785115
H                -1.494107   -0.038918   -0.487931
41
[Co(DIM)]3+ quintet
C                 2.539921   -1.217210   -0.447803
C                 3.035150   -0.494722   -1.681747
N                 1.962968   -0.481297    0.441286
N                 2.854315    0.777624   -1.686051
C                 3.674480   -1.294386   -2.770454
H                 4.043901   -0.664105   -3.579949
H                 4.511412   -1.868146   -2.354005
H                 2.955201   -2.019941   -3.171160
C                 2.755779   -2.693647   -0.371305
H                 2.299961   -3.167353   -1.249423
H                 3.831491   -2.905486   -0.417554
H                 2.336846   -3.139317    0.530595
Co                 1.836886    1.529960   -0.045569
N                 0.449153    2.520086   -1.332418
N                -1.078889    0.006774    0.072426
C                -0.933375    1.974675   -1.424063
H                -1.617606    2.766870   -1.744023
H                -0.941263    1.194738   -2.192301
C                -1.435140    1.394022   -0.106667
H                -2.539225    1.429746   -0.087669
H                -1.091312    1.950100    0.773453
C                 3.207972    1.640516   -2.818114
H                 4.294905    1.784805   -2.821209
H                 2.928443    1.152815   -3.758470
C                 0.970899    2.843627   -2.698613
H                 0.676947    2.026988   -3.366000
H                 0.481696    3.758865   -3.049302
C                 1.424643   -1.034646    1.688208
H                 1.354367   -0.209490    2.402196
H                 2.112840   -1.779385    2.099431
C                -1.100436   -0.666255    1.338210
H                -1.116646    0.086203    2.130664
H                -2.053010   -1.225462    1.371968
C                 0.043463   -1.677825    1.504261
H                -0.186502   -2.250175    2.408112
H                 0.052537   -2.373815    0.657751
C                 2.492715    2.989054   -2.711170
H                 2.784825    3.590872   -3.578250
H                 2.824266    3.526271   -1.811085
H                 0.371267    3.413636   -0.837241
H                -0.843332   -0.547648   -0.757754
41
[Co(DIM)]2+ quartet
Co                -0.055366    0.022762   -0.053607
N                 0.305240   -1.988620    0.235467
N                 2.034988   -0.015737   -0.104828
N                -0.297772    2.104266    0.126375
N                -2.141336   -0.001189   -0.227859
C                 1.550663   -2.308670    0.289889
C                 2.534726   -1.198390   -0.028069
C                 2.820935    1.180875   -0.419825
C                 2.158954    2.479280    0.063359
C                 0.797423    2.836331   -0.552329
C                -1.667122    2.395396   -0.363851
C                -2.615711    1.337465    0.204559
C                -2.707132   -1.153018    0.518451
C                -2.142671   -2.480448   -0.011993
C                -0.781300   -2.928127    0.539116
C                 2.091770   -3.660782    0.634081
C                 3.973181   -1.562489   -0.225734
H                 2.941403    1.219942   -1.510732
H                 3.819942    1.111259    0.021675
H                 2.064800    2.461585    1.157952
H                 2.859664    3.285485   -0.181093
H                 0.767147    2.569126   -1.615070
H                 0.625396    3.917369   -0.467779
H                -1.647524    2.332251   -1.457466
H                -1.990137    3.402796   -0.075501
H                -3.645990    1.520531   -0.121408
H                -2.584469    1.360167    1.299662
H                -3.800756   -1.150580    0.427326
H                -2.454332   -1.016299    1.576428
H                -2.849363   -3.275871    0.249554
H                -2.103682   -2.439908   -1.109103
H                -0.547323   -3.917523    0.133268
H                -0.844352   -3.022546    1.631151
H                 1.337019   -4.294646    1.102211
H                 2.948944   -3.558288    1.308401
H                 2.455522   -4.152427   -0.278684
H                 4.532538   -0.761303   -0.711422
H                 4.043495   -2.471099   -0.834006
H                 4.434591   -1.786314    0.745613
H                -2.386771   -0.118828   -1.213526
H                -0.263277    2.344767    1.119966
41
[Co(DIM)]2+ doublet
C                 2.744644   -1.459165   -0.532405
C                 3.193474   -0.647925   -1.703643
N                 1.586615   -1.127661   -0.061078
N                 2.482319    0.408971   -1.925260
C                 4.365320   -1.081215   -2.527374
H                 5.280701   -0.594726   -2.161638
H                 4.506856   -2.162732   -2.458990
H                 4.226630   -0.804584   -3.575718
C                 3.608747   -2.538804    0.038441
H                 3.221579   -3.523987   -0.257529
H                 4.638096   -2.451560   -0.313540
H                 3.596712   -2.492339    1.132203
Co                 0.848065    0.515175   -0.831948
N                 0.282619    2.312757   -1.444270
N                -0.885057    0.471358    0.126814
C                -1.177925    2.454253   -1.204572
H                -1.479009    3.505880   -1.256014
H                -1.699314    1.891614   -1.986285
C                -1.446700    1.848538    0.160473
H                -2.514864    1.825074    0.400149
H                -0.914806    2.405789    0.938962
C                 2.800791    1.285252   -3.061971
H                 3.885869    1.358730   -3.177251
H                 2.399770    0.809320   -3.966848
C                 0.699727    2.735894   -2.801901
H                 0.221216    2.064787   -3.523235
H                 0.335331    3.755255   -2.977737
C                 1.060048   -1.822638    1.121938
H                 1.586467   -1.420641    1.998418
H                 1.296718   -2.888814    1.056073
C                -0.906787   -0.205001    1.446190
H                -0.251795    0.357867    2.119872
H                -1.929096   -0.169959    1.841336
C                -0.444179   -1.651554    1.306578
H                -0.716407   -2.192709    2.219107
H                -0.981796   -2.126690    0.474629
C                 2.218466    2.688091   -2.923999
H                 2.513282    3.244422   -3.820206
H                 2.668285    3.198127   -2.061249
H                 0.747918    2.948637   -0.786682
H                -1.496016   -0.075147   -0.490650
41
[Co(DIM)]+ singlet
C                 2.766526   -1.481829   -0.579564
C                 3.237758   -0.658635   -1.635344
N                 1.558465   -1.136029   -0.082498
N                 2.487659    0.439990   -1.878853
C                 4.458496   -0.968634   -2.460540
H                 5.243569   -0.210381   -2.323311
H                 4.882080   -1.944247   -2.215447
H                 4.208776   -0.972473   -3.530010
C                 3.547796   -2.627855    0.006442
H                 3.054675   -3.593298   -0.179382
H                 4.562379   -2.681238   -0.392799
H                 3.623866   -2.518467    1.096530
Co                 0.855112    0.490803   -0.849748
N                 0.292293    2.317393   -1.452141
N                -0.885719    0.476612    0.139222
C                -1.159035    2.473497   -1.183255
H                -1.456430    3.527761   -1.222556
H                -1.702912    1.921686   -1.958197
C                -1.419665    1.861569    0.182704
H                -2.486013    1.864868    0.436216
H                -0.867577    2.407197    0.955922
C                 2.772499    1.252987   -3.056561
H                 3.854395    1.340253   -3.212034
H                 2.363749    0.764682   -3.957978
C                 0.683728    2.731174   -2.817969
H                 0.187686    2.057555   -3.526009
H                 0.322503    3.752008   -3.000466
C                 1.047314   -1.831441    1.094601
H                 1.566908   -1.473182    1.999239
H                 1.252136   -2.906990    1.024048
C                -0.910470   -0.205855    1.452492
H                -0.245915    0.345914    2.126863
H                -1.929801   -0.164391    1.858450
C                -0.456196   -1.654528    1.301360
H                -0.732885   -2.200618    2.210731
H                -1.005484   -2.114498    0.466961
C                 2.199533    2.667280   -2.973479
H                 2.473900    3.193079   -3.895523
H                 2.666501    3.208895   -2.138087
H                 0.775479    2.951740   -0.808683
H                -1.515165   -0.054418   -0.472160
41
[Co(DIM)]+ triplet
C                 2.758765   -1.492308   -0.593810
C                 3.233998   -0.665328   -1.642467
N                 1.544519   -1.149921   -0.103776
N                 2.495196    0.444681   -1.870006
C                 4.440463   -0.983926   -2.485123
H                 5.237165   -0.237152   -2.352618
H                 4.854286   -1.967141   -2.253779
H                 4.176055   -0.975183   -3.551187
C                 3.536339   -2.642180   -0.010814
H                 3.026801   -3.602947   -0.175567
H                 4.541719   -2.713353   -0.430202
H                 3.637234   -2.522436    1.076388
Co                 0.869008    0.502323   -0.831415
N                 0.286565    2.316847   -1.452510
N                -0.885287    0.470209    0.137749
C                -1.170613    2.451344   -1.206046
H                -1.484380    3.500314   -1.259011
H                -1.693929    1.883446   -1.983385
C                -1.438564    1.847917    0.162251
H                -2.507499    1.838979    0.404322
H                -0.902669    2.408655    0.936235
C                 2.795304    1.272829   -3.033949
H                 3.879816    1.367016   -3.167067
H                 2.408083    0.793907   -3.949457
C                 0.694544    2.734966   -2.811971
H                 0.214468    2.057999   -3.527787
H                 0.327651    3.753016   -2.998517
C                 1.056356   -1.813136    1.102029
H                 1.586964   -1.423429    1.987542
H                 1.269639   -2.888257    1.060204
C                -0.908494   -0.195895    1.459280
H                -0.248575    0.368190    2.128167
H                -1.928601   -0.155755    1.863562
C                -0.445210   -1.643419    1.328086
H                -0.704343   -2.173258    2.252173
H                -1.003679   -2.123721    0.511476
C                 2.213112    2.682560   -2.944202
H                 2.499228    3.220205   -3.855735
H                 2.663052    3.217659   -2.095322
H                 0.749916    2.960399   -0.802920
H                -1.501887   -0.076779   -0.471634
41
[Co-DIM]+(I) AF triplet
Co                -0.026872   -0.052968   -0.529306
N                 0.264281   -1.932763    0.080349
N                 1.966112   -0.062787   -0.526115
N                -0.219853    1.966141    0.141420
N                -2.166037   -0.019165   -0.314893
C                 1.561541   -2.246678    0.244816
C                 2.502297   -1.206448   -0.067728
C                 2.767769    1.131659   -0.772941
C                 2.230408    2.372489   -0.037146
C                 0.826821    2.834699   -0.439965
C                -1.602397    2.370867   -0.190117
C                -2.546204    1.276992    0.301192
C                -2.688695   -1.193491    0.425650
C                -2.146711   -2.507902   -0.145677
C                -0.765993   -2.920161    0.376561
C                 1.949847   -3.613426    0.744010
C                 3.992375   -1.357395    0.111194
H                 2.756304    1.348896   -1.852026
H                 3.815411    0.997737   -0.484259
H                 2.253382    2.194481    1.047377
H                 2.924137    3.197096   -0.243637
H                 0.712713    2.804325   -1.530582
H                 0.669633    3.873311   -0.115149
H                -1.667240    2.469958   -1.279966
H                -1.862892    3.337061    0.262088
H                -3.590661    1.533533    0.086081
H                -2.435467    1.169497    1.386142
H                -3.787165   -1.187136    0.400820
H                -2.377974   -1.082392    1.471237
H                -2.845704   -3.311883    0.114560
H                -2.126943   -2.443226   -1.242969
H                -0.511082   -3.897499   -0.057511
H                -0.834776   -3.073333    1.466129
H                 1.411902   -3.845677    1.673353
H                 3.018096   -3.712819    0.939229
H                 1.664456   -4.388345    0.017706
H                 4.520479   -1.074918   -0.808964
H                 4.282924   -2.378327    0.360842
H                 4.366052   -0.697586    0.907156
H                -2.563738   -0.048177   -1.255952
H                -0.118583    1.994310    1.157611
[Co(DIM)]+ quintet
C                 2.800365   -1.513804   -0.585655
C                 3.267071   -0.698061   -1.661312
N                 1.592849   -1.189248   -0.068484
N                 2.519677    0.390084   -1.951342
C                 4.504520   -1.008391   -2.463980
H                 5.288579   -0.253642   -2.302453
H                 4.922911   -1.988748   -2.228954
H                 4.271583   -0.992655   -3.537289
C                 3.586516   -2.663698   -0.010815
H                 3.096532   -3.627749   -0.213709
H                 4.606327   -2.711780   -0.397264
H                 3.647336   -2.568162    1.081688
Co                 0.836748    0.488984   -0.855063
N                 0.253595    2.457862   -1.422365
N                -1.031337    0.477665    0.140470
C                -1.203326    2.537209   -1.170237
H                -1.561758    3.574148   -1.187748
H                -1.708749    1.980494   -1.967995
C                -1.497538    1.884151    0.182759
H                -2.566184    1.948139    0.422401
H                -0.933300    2.395722    0.970911
C                 2.826376    1.252177   -3.082789
H                 3.910633    1.382588   -3.204071
H                 2.463007    0.793287   -4.018494
C                 0.672883    2.719332   -2.818656
H                 0.191461    1.965363   -3.453621
H                 0.312299    3.707454   -3.137648
C                 1.064810   -1.867968    1.105916
H                 1.589649   -1.521342    2.012823
H                 1.234175   -2.952544    1.048143
C                -0.906967   -0.185527    1.459971
H                -0.184021    0.389320    2.051664
H                -1.872462   -0.153621    1.983704
C                -0.442689   -1.641802    1.302921
H                -0.732363   -2.186144    2.209807
H                -0.994629   -2.097267    0.467767
C                 2.202114    2.651697   -2.956888
H                 2.482096    3.209491   -3.858655
H                 2.654559    3.177279   -2.103328
H                 0.715733    3.144963   -0.824075
H                -1.706567   -0.057317   -0.408866
47
[Co(DIM)(H2O)2]3+ singlet
Co                -0.017557    0.024492    0.007154
N                 0.245235   -1.913755    0.171870
N                 1.937187    0.029117   -0.038089
N                -0.236301    1.991749    0.051547
N                -1.988252   -0.025433   -0.127690
C                 1.486659   -2.253679    0.266740
C                 2.457463   -1.151075   -0.004698
C                 2.771837    1.193721   -0.369099
C                 2.164507    2.521337    0.066169
C                 0.816509    2.827464   -0.572944
C                -1.612664    2.327211   -0.400179
C                -2.526644    1.308339    0.249144
C                -2.697816   -1.155114    0.517252
C                -2.190307   -2.473943   -0.048767
C                -0.821179   -2.884185    0.476301
C                 1.987119   -3.610715    0.635958
C                 3.904350   -1.431317   -0.247303
H                 2.910652    1.184419   -1.459460
H                 3.754182    1.069471    0.095499
H                 2.065909    2.550291    1.159547
H                 2.872989    3.304791   -0.220554
H                 0.819496    2.630883   -1.649354
H                 0.544646    3.876618   -0.411541
H                -1.639540    2.242796   -1.490165
H                -1.858284    3.352038   -0.106590
H                -3.560185    1.400431   -0.097334
H                -2.497138    1.388020    1.339387
H                -3.767545   -1.033423    0.312998
H                -2.537545   -1.087167    1.597769
H                -2.887658   -3.268393    0.235011
H                -2.177637   -2.423930   -1.145536
H                -0.545879   -3.853287    0.052375
H                -0.859554   -2.986061    1.569302
H                 1.255431   -4.164391    1.226546
H                 2.917078   -3.519594    1.204894
H                 2.209114   -4.179631   -0.278006
H                 4.238471   -0.891093   -1.139938
H                 4.087631   -2.498612   -0.378141
H                 4.498514   -1.068273    0.602612
H                -2.135247   -0.125988   -1.137251
H                -0.203323    2.191078    1.056714
O                -0.084928    0.124708    1.951795
H                 0.809934    0.306834    2.305797
H                -0.358494   -0.715220    2.373200
O                -0.022268   -0.025250   -1.943937
H                 0.736744    0.441763   -2.348938
H                 0.054089   -0.951206   -2.252306
47
[Co(DIM)(H2O)2]3+ triplet
Co                -0.001478   -0.011307    0.028763
N                 0.271761   -1.956832    0.206864
N                 1.960571   -0.017340   -0.034784
N                -0.233333    1.977710    0.071039
N                -1.991334   -0.045857   -0.145994
C                 1.515619   -2.297189    0.302389
C                 2.480979   -1.201865    0.003941
C                 2.785031    1.142946   -0.402637
C                 2.178867    2.482412   -0.000563
C                 0.815426    2.767485   -0.617251
C                -1.621490    2.314799   -0.352369
C                -2.523268    1.278295    0.279409
C                -2.695005   -1.191592    0.476224
C                -2.158306   -2.511110   -0.061049
C                -0.801980   -2.915004    0.506127
C                 2.011057   -3.652556    0.679851
C                 3.921646   -1.482287   -0.262775
H                 2.920573    1.103697   -1.492293
H                 3.768736    1.035575    0.063831
H                 2.108017    2.553538    1.092674
H                 2.877611    3.256009   -0.333466
H                 0.783721    2.516635   -1.681187
H                 0.558979    3.826014   -0.494148
H                -1.659965    2.253521   -1.444276
H                -1.864570    3.332789   -0.034237
H                -3.563161    1.378807   -0.045549
H                -2.474279    1.318285    1.372037
H                -3.758364   -1.087337    0.230694
H                -2.570955   -1.112015    1.558839
H                -2.860589   -3.303862    0.215013
H                -2.117363   -2.477359   -1.157042
H                -0.522143   -3.889283    0.096619
H                -0.862908   -3.002930    1.597844
H                 1.282645   -4.192076    1.287569
H                 2.951520   -3.562996    1.231533
H                 2.211511   -4.232666   -0.232337
H                 4.237238   -0.951598   -1.167974
H                 4.104152   -2.551054   -0.382577
H                 4.529931   -1.105502    0.571319
H                -2.126609   -0.124055   -1.160559
H                -0.158476    2.193021    1.071383
O                -0.236817   -0.155525    2.174932
H                 0.631362   -0.347914    2.576395
H                -0.560382    0.645906    2.625948
O                 0.100917   -0.066300   -2.138669
H                -0.349279    0.683039   -2.572222
H                 1.023982   -0.018238   -2.449514
47
[Co(DIM)(H2O)2]2+ doublet
Co                -0.007570    0.029390    0.020939
N                 0.272807   -1.892292    0.242595
N                 1.946898    0.022467   -0.074699
N                -0.245323    2.008324    0.082580
N                -1.990507   -0.040140   -0.178176
C                 1.515733   -2.246114    0.296004
C                 2.474639   -1.158338   -0.049849
C                 2.747969    1.188333   -0.466679
C                 2.174423    2.508021    0.045893
C                 0.803278    2.860833   -0.519520
C                -1.607757    2.329573   -0.411513
C                -2.545093    1.290225    0.177170
C                -2.717633   -1.156622    0.463783
C                -2.139673   -2.498674    0.026644
C                -0.780503   -2.833666    0.636560
C                 1.996519   -3.607816    0.698016
C                 3.906028   -1.474378   -0.362342
H                 2.772908    1.205519   -1.565930
H                 3.774724    1.077323   -0.105980
H                 2.127028    2.497529    1.143217
H                 2.879000    3.296222   -0.241134
H                 0.780161    2.711827   -1.604514
H                 0.566678    3.912958   -0.316734
H                -1.590591    2.253841   -1.503812
H                -1.897688    3.347958   -0.128865
H                -3.567583    1.402312   -0.200843
H                -2.558851    1.362210    1.269857
H                -3.778788   -1.093637    0.191520
H                -2.636227   -1.029974    1.549309
H                -2.833163   -3.289406    0.333078
H                -2.075022   -2.529410   -1.069293
H                -0.498741   -3.853091    0.356383
H                -0.851703   -2.793730    1.733419
H                 1.441654   -3.960983    1.573449
H                 3.062710   -3.596384    0.933309
H                 1.827842   -4.324563   -0.117412
H                 4.300465   -0.795076   -1.122582
H                 4.001363   -2.501985   -0.722623
H                 4.522540   -1.373222    0.541731
H                -2.106043   -0.153757   -1.189487
H                -0.239524    2.198354    1.089052
O                -0.122139    0.106249    2.362024
H                 0.710249   -0.354196    2.568689
H                -0.806170   -0.557147    2.559862
O                 0.056229   -0.006844   -2.308031
H                 0.532923    0.812481   -2.527719
H                 0.721322   -0.703667   -2.449585
47
[Co(DIM)(H2O)2]2+ quartet
Co                -0.011787    0.028010   -0.011031
N                 0.334244   -2.014767    0.175502
N                 2.067870   -0.023739   -0.070300
N                -0.268446    2.117441    0.139301
N                -2.111982   -0.020766   -0.219508
C                 1.578620   -2.316760    0.297321
C                 2.559077   -1.212012   -0.044576
C                 2.823664    1.171976   -0.452444
C                 2.189707    2.478119    0.055733
C                 0.819448    2.873239   -0.519603
C                -1.638549    2.375392   -0.362216
C                -2.578990    1.313875    0.221498
C                -2.729283   -1.181624    0.459557
C                -2.118510   -2.501204   -0.040712
C                -0.758937   -2.920748    0.540927
C                 2.134953   -3.630077    0.754774
C                 3.977992   -1.600513   -0.328383
H                 2.873405    1.193523   -1.549190
H                 3.850413    1.116648   -0.075214
H                 2.125604    2.452361    1.152568
H                 2.897349    3.275494   -0.199407
H                 0.773310    2.660192   -1.591179
H                 0.662551    3.951343   -0.377573
H                -1.612276    2.287618   -1.454348
H                -1.983743    3.383615   -0.100807
H                -3.614649    1.503641   -0.087333
H                -2.531323    1.334761    1.316497
H                -3.812163   -1.189063    0.274410
H                -2.568135   -1.063104    1.534581
H                -2.817103   -3.306292    0.215260
H                -2.056552   -2.475004   -1.137574
H                -0.537227   -3.938270    0.200760
H                -0.820656   -2.944417    1.636765
H                 1.352871   -4.326131    1.061418
H                 2.816034   -3.459698    1.598355
H                 2.729457   -4.082267   -0.049046
H                 4.582762   -0.754115   -0.656918
H                 3.991583   -2.375808   -1.104901
H                 4.429035   -2.041117    0.569800
H                -2.320560   -0.107901   -1.216057
H                -0.249665    2.361844    1.131357
O                -0.331685   -0.155347    2.214001
H                 0.553183   -0.343809    2.574197
H                -0.573256    0.711202    2.584859
O                 0.214802    0.281242   -2.226371
H                -0.655483    0.231438   -2.658813
H                 0.682824   -0.521583   -2.518177
44
[Co(DIM)(H2O)]3+ singlet
C                 3.048600   -1.392242   -0.141753
C                 3.572130   -0.475411   -1.199527
N                 1.852884   -1.121181    0.263700
N                 2.884031    0.605357   -1.370598
C                 4.793959   -0.829871   -1.977846
H                 5.661351   -0.306964   -1.549520
H                 4.980840   -1.904982   -1.935687
H                 4.689210   -0.515133   -3.019895
C                 3.895763   -2.500741    0.385347
H                 3.662914   -3.428066   -0.157641
H                 4.954459   -2.275305    0.236260
H                 3.701995   -2.665421    1.448038
Co                 1.199746    0.624589   -0.360883
N                 0.624004    2.444182   -0.913320
N                -0.593723    0.487757    0.438067
C                -0.852798    2.543452   -0.762068
H                -1.152530    3.595217   -0.763880
H                -1.311670    2.030043   -1.612605
C                -1.191296    1.848161    0.537611
H                -2.270191    1.764193    0.696621
H                -0.731632    2.351327    1.392855
C                 3.285608    1.578221   -2.400958
H                 4.373587    1.684911   -2.373373
H                 3.009725    1.148424   -3.372462
C                 1.117371    2.909840   -2.231687
H                 0.721544    2.234380   -2.996869
H                 0.707064    3.912054   -2.399308
C                 1.241385   -1.887412    1.361621
H                 1.696115   -1.525888    2.293840
H                 1.501105   -2.942019    1.240544
C                -0.756831   -0.324090    1.668683
H                -0.204570    0.168945    2.474746
H                -1.822771   -0.320710    1.921480
C                -0.273332   -1.747029    1.433224
H                -0.610148   -2.367206    2.269735
H                -0.736682   -2.146282    0.521817
C                 2.638956    2.945873   -2.234705
H                 2.973983    3.558752   -3.077099
H                 2.996601    3.427032   -1.315072
H                 1.045768    3.043635   -0.195750
H                -1.093699   -0.006480   -0.314723
O                 2.012225    1.463633    1.213328
H                 1.924609    0.930309    2.031344
H                 2.977829    1.553049    1.071579
44
[Co(DIM)(H2O)]3+ triplet
C                 3.116465   -1.375434   -0.135279
C                 3.600867   -0.485976   -1.231909
N                 1.955628   -1.058633    0.337596
N                 2.923553    0.606950   -1.383088
C                 4.774756   -0.865834   -2.068150
H                 5.673185   -0.360796   -1.684949
H                 4.941203   -1.944543   -2.032849
H                 4.624119   -0.550181   -3.104262
C                 3.956919   -2.514632    0.335694
H                 3.680603   -3.420176   -0.223643
H                 5.013043   -2.308313    0.145587
H                 3.807940   -2.702619    1.400767
Co                 1.253272    0.657283   -0.321414
N                 0.625765    2.467013   -0.902690
N                -0.632398    0.455467    0.368825
C                -0.854141    2.561408   -0.759894
H                -1.147840    3.614450   -0.723080
H                -1.302584    2.086482   -1.636992
C                -1.217841    1.818350    0.504642
H                -2.300200    1.741940    0.645524
H                -0.764898    2.282421    1.385491
C                 3.273928    1.568628   -2.438549
H                 4.362661    1.668559   -2.467971
H                 2.943304    1.137254   -3.392071
C                 1.127395    2.944049   -2.213316
H                 0.701469    2.300634   -2.989000
H                 0.746197    3.962709   -2.351027
C                 1.328581   -1.778930    1.451170
H                 1.668838   -1.293979    2.375031
H                 1.673569   -2.814999    1.448377
C                -0.828377   -0.396120    1.565816
H                -0.407626    0.130075    2.427751
H                -1.909547   -0.495563    1.717049
C                -0.197529   -1.768970    1.385638
H                -0.550630   -2.408080    2.201012
H                -0.538230   -2.218505    0.444543
C                 2.649808    2.945425   -2.242876
H                 2.975449    3.559740   -3.087888
H                 3.036040    3.414343   -1.328868
H                 1.050943    3.049745   -0.170758
H                -1.090411   -0.010747   -0.425699
O                 1.994802    1.531999    1.489319
H                 1.501355    1.233068    2.276577
H                 2.904084    1.205945    1.633020
44
[Co(DIM)(H2O)]3+ quintet
C                 3.023708   -1.450014   -0.153071
C                 3.446412   -0.565087   -1.308645
N                 2.082137   -0.983689    0.585622
N                 2.969966    0.630707   -1.309687
C                 4.401750   -1.093755   -2.323765
H                 5.426664   -0.947944   -1.951421
H                 4.252188   -2.166127   -2.474269
H                 4.301573   -0.567913   -3.275502
C                 3.743812   -2.746893    0.028361
H                 3.363121   -3.473637   -0.702300
H                 4.809256   -2.603203   -0.179117
H                 3.626376   -3.152998    1.032928
Co                 1.601141    1.036130    0.162021
N                 0.619188    2.629858   -0.882346
N                -0.467895    0.371020    0.329971
C                -0.826638    2.336706   -1.044692
H                -1.397157    3.259166   -1.192071
H                -0.939350    1.702418   -1.929573
C                -1.291995    1.594977    0.188665
H                -2.344546    1.298870    0.108112
H                -1.154735    2.191823    1.094879
C                 3.368933    1.616795   -2.326405
H                 4.463215    1.659174   -2.349003
H                 3.026210    1.261127   -3.305534
C                 1.272899    3.064483   -2.145690
H                 0.916985    2.405060   -2.943539
H                 0.935978    4.083507   -2.366334
C                 1.508611   -1.645549    1.749399
H                 1.768887   -1.037214    2.624836
H                 1.913132   -2.649204    1.889240
C                -0.701875   -0.367626    1.589021
H                -0.372916    0.274074    2.412323
H                -1.788876   -0.503638    1.675215
C                -0.013598   -1.723844    1.621356
H                -0.388134   -2.263271    2.497104
H                -0.285222   -2.303710    0.730460
C                 2.796656    3.003560   -2.050531
H                 3.217730    3.678282   -2.802837
H                 3.127390    3.364642   -1.066913
H                 0.718424    3.387216   -0.199210
H                -0.587436   -0.241674   -0.484319
O                 1.697466    1.919388    1.979155
H                 1.921244    1.272412    2.677483
H                 2.382811    2.616498    2.013831
44
[Co(DIM)(H2O)]2+ doublet
C                 3.071201   -1.381964   -0.138413
C                 3.575669   -0.487468   -1.219998
N                 1.886632   -1.085907    0.286353
N                 2.876691    0.587328   -1.395184
C                 4.783821   -0.858137   -2.023767
H                 5.665526   -0.316772   -1.652992
H                 4.983923   -1.929759   -1.954687
H                 4.640480   -0.587064   -3.074267
C                 3.928825   -2.493147    0.385285
H                 3.694262   -3.428611   -0.141974
H                 4.986211   -2.270704    0.220395
H                 3.759281   -2.650030    1.453416
Co                 1.208733    0.631627   -0.363847
N                 0.637352    2.451769   -0.925249
N                -0.630474    0.459828    0.380733
C                -0.836484    2.563909   -0.773878
H                -1.145250    3.614442   -0.744064
H                -1.299335    2.080930   -1.641122
C                -1.204789    1.825488    0.500308
H                -2.289251    1.781178    0.649783
H                -0.742441    2.302786    1.370224
C                 3.257027    1.537494   -2.449708
H                 4.347285    1.623744   -2.491036
H                 2.920356    1.116687   -3.407246
C                 1.127940    2.952990   -2.228789
H                 0.703284    2.318313   -3.014251
H                 0.762859    3.977327   -2.374281
C                 1.281621   -1.831039    1.397719
H                 1.675511   -1.398478    2.328542
H                 1.587746   -2.879938    1.357540
C                -0.803361   -0.349651    1.608669
H                -0.289053    0.167679    2.425309
H                -1.871953   -0.397440    1.852031
C                -0.243347   -1.753245    1.411257
H                -0.588050   -2.381145    2.240039
H                -0.650854   -2.184057    0.486875
C                 2.652324    2.925810   -2.262375
H                 2.994895    3.538518   -3.103161
H                 3.042200    3.387329   -1.344922
H                 1.055443    3.045301   -0.202418
H                -1.157862   -0.017414   -0.358440
O                 2.037096    1.565776    1.496128
H                 1.757269    0.994566    2.233096
H                 2.994532    1.402057    1.425574
44
[Co(DIM)(H2O)]2+ quartet
C                 3.049412   -1.379956   -0.122458
C                 3.512994   -0.502140   -1.263658
N                 2.250205   -0.811784    0.707536
N                 2.974036    0.665211   -1.335271
C                 4.546769   -1.042302   -2.202102
H                 5.485615   -1.199638   -1.654034
H                 4.231144   -2.021844   -2.579018
H                 4.731426   -0.374915   -3.044443
C                 3.550888   -2.792816   -0.091112
H                 3.210548   -3.317535   -0.992859
H                 4.647250   -2.795328   -0.112876
H                 3.211784   -3.346002    0.784801
Co                 1.558896    1.129559    0.133093
N                 0.590346    2.702092   -0.929020
N                -0.439341    0.382500    0.346923
C                -0.858671    2.373811   -1.001883
H                -1.466151    3.277818   -1.123365
H                -1.007370    1.736718   -1.880706
C                -1.273888    1.603561    0.247794
H                -2.341332    1.351405    0.205479
H                -1.092744    2.201576    1.148348
C                 3.357809    1.626426   -2.379861
H                 4.448721    1.730550   -2.390652
H                 3.056358    1.221603   -3.354304
C                 1.191536    3.012740   -2.251346
H                 0.846883    2.247450   -2.955935
H                 0.822329    3.983565   -2.604376
C                 1.626512   -1.477001    1.844369
H                 1.751571   -0.814988    2.709185
H                 2.095491   -2.435008    2.082040
C                -0.716302   -0.418824    1.557042
H                -0.501316    0.209918    2.429251
H                -1.783319   -0.680269    1.587751
C                 0.123191   -1.693729    1.600726
H                -0.250712   -2.313225    2.423670
H                -0.016305   -2.262701    0.671548
C                 2.722444    3.005071   -2.184282
H                 3.112517    3.645967   -2.982922
H                 3.052154    3.441630   -1.231283
H                 0.693119    3.531596   -0.341208
H                -0.646842   -0.203017   -0.465885
O                 1.896780    1.898227    2.118000
H                 1.368040    1.356158    2.730693
H                 2.821013    1.718771    2.369820
44
[Co(DIM)(H2O)]+ triplet
Co                 0.009984    0.031630    0.034828
N                 0.263958   -1.883624    0.109790
N                 1.943676    0.054636    0.001307
N                -0.229319    2.024423    0.065663
N                -1.993500   -0.025866   -0.194113
C                 1.565907   -2.239854    0.218664
C                 2.490764   -1.182777    0.029402
C                 2.773041    1.191295   -0.383490
C                 2.184817    2.538379    0.037826
C                 0.820422    2.850763   -0.569174
C                -1.593949    2.345825   -0.417836
C                -2.531784    1.306995    0.173078
C                -2.713152   -1.135228    0.467578
C                -2.153979   -2.484099    0.027142
C                -0.764497   -2.804121    0.578295
C                 1.962187   -3.654389    0.552519
C                 3.967421   -1.385141   -0.190308
H                 2.918799    1.203825   -1.478087
H                 3.772285    1.105502    0.061276
H                 2.107603    2.586347    1.133667
H                 2.887164    3.321032   -0.272536
H                 0.813483    2.633057   -1.643583
H                 0.574892    3.912703   -0.432755
H                -1.586774    2.270747   -1.511053
H                -1.885229    3.364645   -0.135582
H                -3.559174    1.434082   -0.188459
H                -2.530234    1.373002    1.266624
H                -3.783527   -1.065447    0.231186
H                -2.596699   -1.004937    1.549846
H                -2.841609   -3.265920    0.371031
H                -2.135469   -2.525662   -1.071400
H                -0.518557   -3.835418    0.298590
H                -0.814087   -2.780384    1.682456
H                 1.504250   -3.967335    1.501132
H                 3.043330   -3.765263    0.655351
H                 1.614839   -4.364072   -0.212601
H                 4.279219   -0.914940   -1.133172
H                 4.235327   -2.442088   -0.242290
H                 4.565192   -0.917779    0.605765
H                -2.143926   -0.139037   -1.201081
H                -0.210786    2.240313    1.066362
O                -0.067982    0.040801    2.397094
H                 0.774754   -0.446019    2.434903
H                -0.736591   -0.651281    2.539113
44
[Co(DIM)(H2O)]+ AF-singlet
C                 3.065861   -1.405397   -0.225745
C                 3.615477   -0.484489   -1.155078
N                 1.787668   -1.151236    0.145830
N                 2.848753    0.599877   -1.398975
C                 4.918799   -0.694291   -1.882412
H                 5.656574    0.077286   -1.618844
H                 5.358581   -1.670832   -1.672844
H                 4.765005   -0.624086   -2.967804
C                 3.823115   -2.574777    0.347024
H                 3.341738   -3.530051    0.091123
H                 4.855914   -2.610780   -0.003699
H                 3.846512   -2.519449    1.444082
Co                 1.198174    0.607131   -0.390626
N                 0.619706    2.450243   -0.937338
N                -0.648839    0.454599    0.392188
C                -0.851244    2.553733   -0.781994
H                -1.174691    3.601263   -0.759297
H                -1.314476    2.059731   -1.643473
C                -1.214072    1.822417    0.499484
H                -2.298533    1.792126    0.659196
H                -0.743424    2.308896    1.360814
C                 3.243331    1.541282   -2.441584
H                 4.333484    1.659796   -2.467496
H                 2.947025    1.149425   -3.429622
C                 1.104840    2.955104   -2.239038
H                 0.684525    2.315783   -3.024046
H                 0.733672    3.977753   -2.391708
C                 1.252029   -1.854610    1.306646
H                 1.711708   -1.453881    2.228774
H                 1.510847   -2.919724    1.267404
C                -0.780965   -0.322841    1.642844
H                -0.205295    0.194479    2.419013
H                -1.834787   -0.336767    1.952295
C                -0.265870   -1.744218    1.443437
H                -0.567114   -2.342830    2.311269
H                -0.754546   -2.182058    0.561116
C                 2.629888    2.932114   -2.273746
H                 2.968655    3.547209   -3.115615
H                 3.011298    3.401752   -1.355490
H                 1.035496    3.047129   -0.216573
H                -1.202945   -0.036829   -0.315100
O                 2.169480    1.508802    1.481600
H                 1.902322    0.861049    2.156995
H                 3.059812    1.211072    1.220221
44
[Co(DIM)(H2O)]+ AF-triplet
C                 3.086504   -1.392593   -0.160321
C                 3.537304   -0.564382   -1.240463
N                 2.334226   -0.769429    0.761301
N                 3.016878    0.676485   -1.278489
C                 4.538155   -1.001907   -2.276908
H                 5.412391   -0.335115   -2.266554
H                 4.897309   -2.020575   -2.121869
H                 4.111389   -0.935259   -3.288174
C                 3.382281   -2.868988   -0.067351
H                 2.446701   -3.438273    0.016948
H                 3.918944   -3.242457   -0.940884
H                 3.977531   -3.105552    0.826322
Co                 1.681788    1.047389    0.180450
N                 0.685929    2.667906   -0.889778
N                -0.380127    0.387593    0.345315
C                -0.770557    2.400479   -0.953340
H                -1.350392    3.327710   -1.045655
H                -0.954501    1.794152   -1.847849
C                -1.206979    1.607024    0.273946
H                -2.278425    1.369063    0.210807
H                -1.033394    2.181300    1.190144
C                 3.425624    1.594568   -2.333019
H                 4.521258    1.699653   -2.358989
H                 3.132313    1.198069   -3.319054
C                 1.273151    2.993630   -2.209642
H                 0.922980    2.234830   -2.919647
H                 0.899974    3.967795   -2.555943
C                 1.656203   -1.503081    1.821688
H                 1.712646   -0.900951    2.740003
H                 2.135661   -2.465537    2.036481
C                -0.692726   -0.479014    1.497066
H                -0.523060    0.103005    2.410731
H                -1.758053   -0.754255    1.476952
C                 0.167048   -1.744778    1.510941
H                -0.239723   -2.414619    2.279325
H                 0.074763   -2.260113    0.544161
C                 2.804658    2.984809   -2.164991
H                 3.182480    3.617627   -2.977192
H                 3.142880    3.435408   -1.220453
H                 0.827299    3.476166   -0.281332
H                -0.560540   -0.158246   -0.499824
O                 1.433666    2.101164    2.163423
H                 1.197262    1.357486    2.747057
H                 2.354772    2.302719    2.407869
44
[Co(DIM)(H2O)]+ quintet
C                 3.133670   -1.449696   -0.206117
C                 3.659352   -0.550355   -1.184836
N                 1.966084   -1.084725    0.364525
N                 3.006951    0.627326   -1.330504
C                 4.851638   -0.861301   -2.052669
H                 5.692809   -0.186735   -1.832759
H                 5.201600   -1.889479   -1.943515
H                 4.599086   -0.705386   -3.110709
C                 3.825224   -2.725354    0.206653
H                 3.232442   -3.610706   -0.067172
H                 4.816517   -2.831864   -0.237554
H                 3.944804   -2.754105    1.298393
Co                 1.331308    0.744072   -0.214082
N                 0.598570    2.612267   -0.913752
N                -0.704631    0.452882    0.387614
C                -0.879524    2.558353   -0.837444
H                -1.323893    3.561558   -0.858516
H                -1.233160    2.007402   -1.716825
C                -1.294083    1.808570    0.432340
H                -2.388419    1.775121    0.517824
H                -0.893284    2.316934    1.315673
C                 3.352080    1.549193   -2.401134
H                 4.439483    1.711059   -2.451434
H                 3.059445    1.129670   -3.379894
C                 1.142829    2.935424   -2.252286
H                 0.757496    2.184315   -2.952912
H                 0.774530    3.918288   -2.579293
C                 1.359835   -1.824106    1.458824
H                 1.737932   -1.438119    2.423543
H                 1.618436   -2.891120    1.428242
C                -0.781518   -0.319184    1.645886
H                -0.240622    0.243286    2.415073
H                -1.829070   -0.406878    1.969406
C                -0.176856   -1.720909    1.476331
H                -0.530451   -2.335533    2.313546
H                -0.581579   -2.169852    0.557581
C                 2.680170    2.923462   -2.246524
H                 3.025030    3.545808   -3.081097
H                 3.032836    3.406012   -1.323073
H                 0.929492    3.322688   -0.258696
H                -1.197150   -0.077621   -0.333206
O                 1.780585    1.674419    1.806357
H                 2.011520    0.884439    2.327867
H                 2.635974    2.111384    1.643535
45
[Co(DIM)(H2O)Br]2+ singlet
Co                -0.013305    0.010300   -0.030405
N                 0.250862   -1.917757    0.167069
N                 1.934917    0.019521   -0.060043
N                -0.223451    1.980116    0.027905
N                -1.998942   -0.020824   -0.117758
C                 1.490133   -2.254749    0.293588
C                 2.462998   -1.154364    0.036283
C                 2.767062    1.176826   -0.415111
C                 2.171631    2.514113    0.010482
C                 0.814620    2.822761   -0.608254
C                -1.611729    2.337308   -0.362483
C                -2.511765    1.310588    0.298799
C                -2.695411   -1.155929    0.531225
C                -2.193146   -2.468333   -0.056093
C                -0.819146   -2.889834    0.448602
C                 1.992190   -3.611043    0.668719
C                 3.921460   -1.429694   -0.147859
H                 2.891327    1.151538   -1.505704
H                 3.755086    1.061424    0.039110
H                 2.090822    2.556851    1.105023
H                 2.880518    3.290051   -0.295984
H                 0.803490    2.627706   -1.683618
H                 0.548237    3.871929   -0.435152
H                -1.682556    2.281429   -1.452511
H                -1.840889    3.356167   -0.035282
H                -3.557001    1.420152   -0.005889
H                -2.441465    1.372133    1.388583
H                -3.770052   -1.037476    0.352219
H                -2.515972   -1.102673    1.610382
H                -2.887758   -3.266444    0.225016
H                -2.194552   -2.405959   -1.151831
H                -0.551682   -3.849778   -0.001186
H                -0.854819   -3.023571    1.537995
H                 1.227592   -4.210954    1.163503
H                 2.856813   -3.510729    1.332815
H                 2.329888   -4.136982   -0.235237
H                 4.269896   -0.948516   -1.068916
H                 4.124245   -2.499886   -0.201670
H                 4.491300   -0.999487    0.686588
H                -2.194143   -0.106281   -1.119163
H                -0.156133    2.155742    1.035342
O                -0.054398    0.125019    1.970798
H                 0.859370    0.060491    2.313662
H                -0.527708   -0.621219    2.387835
Br                 0.074479   -0.112867   -2.433902
45
[Co(DIM)(H2O)Br]2+ triplet
Co                 0.000559    0.004024   -0.078230
N                 0.278252   -1.927199    0.192466
N                 1.950547    0.009187   -0.104527
N                -0.223587    1.994095    0.047977
N                -1.996629   -0.013657   -0.141057
C                 1.524092   -2.261385    0.297281
C                 2.485401   -1.163812    0.005304
C                 2.766455    1.171277   -0.478569
C                 2.184877    2.505194   -0.019322
C                 0.813823    2.830852   -0.596254
C                -1.612580    2.351264   -0.343798
C                -2.512848    1.314064    0.292807
C                -2.676770   -1.155745    0.513488
C                -2.158248   -2.474675   -0.044431
C                -0.793173   -2.889078    0.493187
C                 2.032986   -3.611409    0.677478
C                 3.943261   -1.433467   -0.183674
H                 2.852262    1.153856   -1.572648
H                 3.767451    1.055203   -0.054791
H                 2.138021    2.537521    1.076884
H                 2.887219    3.281185   -0.339749
H                 0.769599    2.650365   -1.673483
H                 0.562316    3.879851   -0.400281
H                -1.671692    2.310497   -1.435031
H                -1.844569    3.365001   -0.003064
H                -3.556657    1.422718   -0.016562
H                -2.449584    1.356375    1.384447
H                -3.750133   -1.052953    0.316713
H                -2.510892   -1.081234    1.592565
H                -2.858404   -3.267390    0.237144
H                -2.138421   -2.431484   -1.140786
H                -0.525404   -3.860069    0.068376
H                -0.839318   -2.990402    1.584943
H                 1.273444   -4.214318    1.175712
H                 2.899329   -3.501253    1.338068
H                 2.373153   -4.136321   -0.226370
H                 4.288716   -0.952932   -1.105743
H                 4.148154   -2.503463   -0.234345
H                 4.511376   -1.000440    0.650757
H                -2.175382   -0.095600   -1.147704
H                -0.142963    2.140297    1.060198
O                 0.012116    0.119840    2.150488
H                 0.497907   -0.650861    2.496902
H                -0.880419    0.042054    2.533455
Br                 0.069264   -0.058754   -2.638731
44
[Co(DIM)(OH)Br]+ singlet
Co                -0.006358    0.023468   -0.004612
N                 0.266293   -1.902182    0.185971
N                 1.942385    0.030382   -0.032078
N                -0.220455    1.989737    0.031038
N                -1.990501   -0.018817   -0.131286
C                 1.505923   -2.244366    0.295295
C                 2.472912   -1.144201    0.033420
C                 2.772997    1.186589   -0.387044
C                 2.175890    2.526454    0.029904
C                 0.819677    2.832533   -0.593692
C                -1.600236    2.341197   -0.379269
C                -2.510904    1.312016    0.265855
C                -2.672227   -1.141424    0.544506
C                -2.172697   -2.464487   -0.024148
C                -0.793711   -2.878505    0.475095
C                 1.997166   -3.609554    0.665196
C                 3.926939   -1.421192   -0.195805
H                 2.899095    1.160128   -1.477605
H                 3.761915    1.075736    0.067970
H                 2.093235    2.577444    1.123692
H                 2.885785    3.300885   -0.279691
H                 0.817809    2.633808   -1.668900
H                 0.556625    3.884405   -0.426499
H                -1.651911    2.279717   -1.470392
H                -1.844289    3.360639   -0.061758
H                -3.551854    1.425124   -0.054502
H                -2.458975    1.378671    1.356167
H                -3.751830   -1.037720    0.380734
H                -2.467461   -1.062064    1.615222
H                -2.865803   -3.259411    0.270964
H                -2.179093   -2.417231   -1.120864
H                -0.524361   -3.840213    0.028366
H                -0.823050   -3.011052    1.564585
H                 1.267229   -4.144691    1.276203
H                 2.937048   -3.532601    1.219219
H                 2.190022   -4.196917   -0.243429
H                 4.261944   -0.901590   -1.100580
H                 4.116569   -2.489995   -0.307067
H                 4.522783   -1.041170    0.644855
H                -2.169811   -0.122646   -1.133459
H                -0.158086    2.130469    1.043740
O                -0.125026    0.126772    1.871560
H                 0.585280   -0.449659    2.199183
Br                 0.102983   -0.097343   -2.486525
44
[Co(DIM)(OH)Br]+ triplet
Co                 0.021238    0.065278    0.195089
N                 0.320864   -1.838648    0.341520
N                 2.032868    0.056700   -0.043095
N                -0.252612    2.017693    0.107945
N                -2.011863   -0.044033   -0.187335
C                 1.557639   -2.211315    0.289486
C                 2.532160   -1.131309   -0.045811
C                 2.825815    1.238386   -0.383683
C                 2.179944    2.532656    0.108051
C                 0.819487    2.832968   -0.513854
C                -1.596860    2.312260   -0.459957
C                -2.566060    1.295507    0.113701
C                -2.719647   -1.152177    0.478155
C                -2.094725   -2.487354    0.087679
C                -0.740745   -2.773516    0.736382
C                 2.017574   -3.612663    0.556071
C                 3.944386   -1.490017   -0.382569
H                 2.921732    1.263811   -1.476312
H                 3.827460    1.148692    0.047646
H                 2.091750    2.519105    1.202370
H                 2.861478    3.349124   -0.153603
H                 0.817472    2.616040   -1.585248
H                 0.559363    3.887449   -0.361789
H                -1.521743    2.205546   -1.545343
H                -1.886120    3.338964   -0.212514
H                -3.568698    1.408839   -0.314079
H                -2.629072    1.392976    1.201766
H                -3.776459   -1.129147    0.182815
H                -2.655107   -0.988733    1.558480
H                -2.767743   -3.289901    0.407941
H                -2.008685   -2.550203   -1.004544
H                -0.439107   -3.794367    0.490709
H                -0.835328   -2.699066    1.828501
H                 1.596295   -3.969327    1.502510
H                 3.105385   -3.671380    0.605313
H                 1.662893   -4.281149   -0.239580
H                 4.470949   -0.667274   -0.867325
H                 3.948114   -2.360446   -1.049064
H                 4.485097   -1.776679    0.529541
H                -2.057903   -0.192898   -1.199381
H                -0.278872    2.256666    1.104033
O                -0.126609    0.226496    2.067819
H                 0.094284   -0.629917    2.473109
Br                 0.179577   -0.076492   -2.582013
44
[Co(DIM)(OH)Br] doublet
Co                 0.026695    0.008417    0.014943
N                 0.270623   -1.900001    0.088714
N                 1.949875    0.048697    0.055873
N                -0.216304    2.010299    0.066793
N                -1.982841   -0.039036   -0.170016
C                 1.568252   -2.246037    0.221646
C                 2.490826   -1.184666    0.060835
C                 2.744961    1.182937   -0.393302
C                 2.186785    2.537616    0.043784
C                 0.818791    2.866892   -0.541738
C                -1.584913    2.337632   -0.388564
C                -2.513137    1.291582    0.204941
C                -2.696227   -1.143701    0.496917
C                -2.153204   -2.489299    0.030575
C                -0.759272   -2.812290    0.565562
C                 1.962298   -3.661036    0.559771
C                 3.970934   -1.380643   -0.142517
H                 2.807452    1.168576   -1.493674
H                 3.767547    1.100151   -0.006371
H                 2.133632    2.586448    1.140753
H                 2.894551    3.309215   -0.282057
H                 0.804346    2.686875   -1.620492
H                 0.565572    3.919709   -0.355005
H                -1.590515    2.281285   -1.481156
H                -1.869378    3.350443   -0.078150
H                -3.543303    1.415759   -0.149416
H                -2.505798    1.353217    1.297889
H                -3.768843   -1.060632    0.275013
H                -2.554281   -1.023432    1.575198
H                -2.835716   -3.274214    0.377455
H                -2.147024   -2.520026   -1.067604
H                -0.511868   -3.839359    0.272488
H                -0.794770   -2.795187    1.669236
H                 1.487869   -3.976812    1.498939
H                 3.041526   -3.768753    0.682374
H                 1.631102   -4.368391   -0.214353
H                 4.283961   -0.930157   -1.094469
H                 4.245669   -2.436557   -0.168715
H                 4.558081   -0.890781    0.647173
H                -2.112308   -0.152631   -1.178411
H                -0.183191    2.161959    1.077785
O                -0.132288    0.059053    1.896962
H                 0.453621   -0.665854    2.170182
Br                 0.130075    0.029875   -2.556251
44
[Co(DIM)(OH)Br] doublet
Co                 0.044603    0.042265    0.248692
N                 0.324164   -1.872420    0.389336
N                 1.981850    0.026360    0.033219
N                -0.209862    2.018747    0.117184
N                -1.923862   -0.065805   -0.149768
C                 1.561908   -2.251638    0.319255
C                 2.498697   -1.161835   -0.035471
C                 2.798671    1.179358   -0.354220
C                 2.210115    2.512521    0.099662
C                 0.850774    2.827738   -0.516591
C                -1.547813    2.297338   -0.461373
C                -2.512699    1.267987    0.102422
C                -2.680645   -1.160057    0.483497
C                -2.075310   -2.512735    0.122983
C                -0.729160   -2.808873    0.786992
C                 2.054866   -3.642238    0.605126
C                 3.904243   -1.437479   -0.481222
H                 2.875044    1.168205   -1.450134
H                 3.810762    1.069906    0.052351
H                 2.135042    2.540399    1.195662
H                 2.917530    3.295749   -0.196300
H                 0.846967    2.582479   -1.583555
H                 0.613151    3.893121   -0.392268
H                -1.460181    2.175663   -1.545289
H                -1.868764    3.321049   -0.232186
H                -3.506934    1.356167   -0.353931
H                -2.609269    1.386134    1.186313
H                -3.728626   -1.118326    0.155939
H                -2.652995   -0.998785    1.566865
H                -2.769295   -3.298822    0.441820
H                -1.976433   -2.587867   -0.967933
H                -0.440223   -3.837842    0.556101
H                -0.841016   -2.727367    1.877810
H                 1.523858   -4.071676    1.460167
H                 3.124170   -3.636769    0.829155
H                 1.889283   -4.298097   -0.260641
H                 4.128750   -0.853794   -1.381559
H                 4.053817   -2.496158   -0.702365
H                 4.623939   -1.136406    0.292509
H                -1.915253   -0.220684   -1.164838
H                -0.246148    2.266510    1.109371
O                -0.245571    0.235194    2.325750
H                -0.767497   -0.556939    2.525433
Br                 0.078977    0.085105   -2.968597
43
[Co(DIM)(OH)]2+ singlet
Co                -0.001266    0.060156    0.138911
N                 0.267806   -1.882402    0.259520
N                 1.957465    0.051103   -0.065647
N                -0.230171    2.021177    0.095912
N                -1.956558   -0.012791   -0.141741
C                 1.509798   -2.232292    0.269747
C                 2.469002   -1.134036   -0.068742
C                 2.805064    1.215743   -0.357314
C                 2.187830    2.533201    0.094228
C                 0.837267    2.828474   -0.543706
C                -1.581874    2.337185   -0.437122
C                -2.528771    1.323302    0.166654
C                -2.696458   -1.119589    0.506310
C                -2.151124   -2.466988    0.055728
C                -0.793449   -2.819812    0.651488
C                 2.035920   -3.585743    0.622765
C                 3.901635   -1.430273   -0.370677
H                 2.974324    1.236264   -1.442101
H                 3.775875    1.079858    0.129020
H                 2.090377    2.553183    1.187207
H                 2.887936    3.326491   -0.187248
H                 0.840693    2.595621   -1.613696
H                 0.576055    3.885554   -0.418267
H                -1.543276    2.230413   -1.526016
H                -1.855915    3.366135   -0.184805
H                -3.540246    1.404864   -0.243058
H                -2.567288    1.421102    1.255296
H                -3.753869   -1.024556    0.233644
H                -2.595754   -0.989355    1.587568
H                -2.850884   -3.246807    0.373541
H                -2.100777   -2.498991   -1.040671
H                -0.519591   -3.830995    0.343062
H                -0.851854   -2.794773    1.747517
H                 1.349506   -4.130102    1.273184
H                 3.002228   -3.483628    1.126450
H                 2.199165   -4.170281   -0.293342
H                 4.248371   -0.812499   -1.204794
H                 4.044380   -2.484986   -0.613026
H                 4.518074   -1.187003    0.506733
H                -2.031343   -0.149552   -1.158158
H                -0.229314    2.251208    1.094275
O                -0.104111    0.175847    1.966940
H                 0.208235   -0.674163    2.323685
43
[Co(DIM)(OH)]2+ triplet
Co                 0.056627    0.140698    0.482493
N                 0.349093   -1.777329    0.643247
N                 1.990676    0.087495   -0.034555
N                -0.249794    2.076137    0.160782
N                -1.858985   -0.106652   -0.224854
C                 1.508301   -2.198520    0.259731
C                 2.462376   -1.111410   -0.137388
C                 2.829548    1.270087   -0.273530
C                 2.191838    2.546904    0.263771
C                 0.864780    2.878270   -0.405930
C                -1.510201    2.247175   -0.617253
C                -2.507493    1.226876   -0.114365
C                -2.658632   -1.182773    0.403673
C                -1.979069   -2.537568    0.268159
C                -0.709822   -2.671020    1.112957
C                 1.918448   -3.639071    0.244820
C                 3.839842   -1.464468   -0.581792
H                 2.993218    1.361565   -1.354141
H                 3.799319    1.116693    0.208618
H                 2.058274    2.480936    1.351097
H                 2.893545    3.364040    0.067772
H                 0.910939    2.669279   -1.479213
H                 0.611186    3.935021   -0.267185
H                -1.272964    2.063551   -1.669710
H                -1.877567    3.272053   -0.504078
H                -3.435258    1.248340   -0.695646
H                -2.738803    1.392953    0.941782
H                -3.643191   -1.202538   -0.078940
H                -2.788638   -0.917624    1.457129
H                -2.678751   -3.305783    0.613654
H                -1.751192   -2.743541   -0.785653
H                -0.366929   -3.706544    1.109683
H                -0.932348   -2.384602    2.148127
H                 1.843206   -4.054243    1.256858
H                 2.939997   -3.763470   -0.113100
H                 1.241894   -4.210517   -0.401706
H                 4.403557   -0.596225   -0.921701
H                 3.773323   -2.193403   -1.399203
H                 4.376597   -1.953427    0.242199
H                -1.763337   -0.328443   -1.221742
H                -0.418641    2.412514    1.113773
O                -0.294840    0.414572    2.268513
H                -0.217019   -0.420728    2.762104
43
[Co(DIM)(OH)]2+ quintet
Co                 0.006768    0.156687    0.984487
N                 0.313384   -1.923184    0.786898
N                 1.982196    0.017977    0.280024
N                -0.249857    2.141908    0.179357
N                -1.758749   -0.171009   -0.147380
C                 1.412501   -2.290874    0.234785
C                 2.356954   -1.156866   -0.096103
C                 2.839220    1.178736    0.022561
C                 2.193672    2.493575    0.444750
C                 0.943536    2.828349   -0.369503
C                -1.420408    2.162323   -0.729001
C                -2.433974    1.147041   -0.232388
C                -2.633061   -1.221585    0.431924
C                -2.007437   -2.608324    0.333979
C                -0.766316   -2.805212    1.212453
C                 1.838908   -3.684274   -0.095775
C                 3.641357   -1.397505   -0.819762
H                 3.074996    1.212558   -1.049458
H                 3.784907    1.026529    0.557524
H                 1.949328    2.474161    1.516114
H                 2.937496    3.282431    0.291124
H                 1.067737    2.497197   -1.406218
H                 0.756477    3.908678   -0.377130
H                -1.071955    1.880477   -1.727904
H                -1.857931    3.165540   -0.778758
H                -3.298263    1.091263   -0.903803
H                -2.782781    1.401703    0.773936
H                -3.592836   -1.210785   -0.099856
H                -2.815543   -0.950939    1.477608
H                -2.755679   -3.338112    0.661583
H                -1.757679   -2.831981   -0.711225
H                -0.466276   -3.854584    1.204260
H                -1.008378   -2.523677    2.244017
H                 1.120858   -4.438403    0.224326
H                 2.811525   -3.887203    0.369192
H                 1.980312   -3.763222   -1.181598
H                 3.625420   -0.835221   -1.764015
H                 3.815622   -2.451025   -1.034476
H                 4.477286   -0.999994   -0.230118
H                -1.481205   -0.458288   -1.090565
H                -0.512193    2.626101    1.041410
O                -0.336728    0.572573    2.687014
H                 0.279899    1.271727    2.984962
43
[Co(DIM)(OH)]+ quartet
Co                 0.079524    0.349120    1.079538
N                 0.426585   -1.799058    1.046641
N                 1.968789    0.122437    0.172384
N                -0.269215    2.254805    0.073655
N                -1.693468   -0.189802   -0.078190
C                 1.404790   -2.174804    0.302741
C                 2.369825   -1.080001   -0.062624
C                 2.842367    1.256442   -0.132832
C                 2.195635    2.600349    0.204187
C                 0.908144    2.877380   -0.579267
C                -1.439206    2.118176   -0.825845
C                -2.409249    1.091440   -0.254556
C                -2.542409   -1.242930    0.511410
C                -1.845718   -2.602011    0.518559
C                -0.641410   -2.695791    1.468560
C                 1.653555   -3.555140   -0.236078
C                 3.705726   -1.395676   -0.664316
H                 3.102280    1.229085   -1.200337
H                 3.781523    1.145242    0.425949
H                 1.989892    2.659228    1.282036
H                 2.929549    3.380334   -0.029048
H                 0.993769    2.451537   -1.585643
H                 0.746184    3.957366   -0.690856
H                -1.071409    1.759879   -1.794185
H                -1.941358    3.080508   -0.986198
H                -3.277119    0.977729   -0.918804
H                -2.767819    1.407739    0.732078
H                -3.483349   -1.320874   -0.053223
H                -2.787034   -0.935514    1.534916
H                -2.576664   -3.355875    0.832773
H                -1.522378   -2.857284   -0.500042
H                -0.305018   -3.735314    1.539912
H                -0.954510   -2.372979    2.468425
H                 0.771715   -4.192544   -0.153421
H                 2.486876   -4.028247    0.300470
H                 1.944274   -3.489570   -1.290963
H                 4.494394   -0.885915   -0.096598
H                 3.750121   -1.006880   -1.691126
H                 3.912565   -2.466435   -0.680037
H                -1.389900   -0.511260   -1.000013
H                -0.542366    2.860551    0.849698
O                -0.299381    0.467536    2.956614
H                -0.495988   -0.417715    3.302914
43
[Co(DIM)(OH)]+ doublet
Co                 0.075776    0.002341    0.021756
N                -0.761497   -0.178226    1.780282
N                -0.113468    1.888180    0.431356
N                 1.467841    0.239116   -1.415044
N                 0.262709   -1.945407   -0.361728
C                -1.001631    0.951697    2.375058
C                -0.742236    2.144875    1.537176
C                 0.138883    2.955133   -0.541173
C                 1.380937    2.705446   -1.395886
C                 1.319667    1.447149   -2.254986
C                 1.512247   -1.013634   -2.207455
C                 1.455193   -2.164472   -1.218911
C                 0.183000   -2.901058    0.763478
C                -1.078172   -2.650982    1.583271
C                -0.995140   -1.436125    2.502459
C                -1.490293    1.087947    3.786108
C                -1.231721    3.505072    1.940896
H                 2.368930    0.318629   -0.933749
H                -0.561992   -2.095524   -0.949537
H                 0.244200    3.917336   -0.031914
H                -0.745001    3.017364   -1.192119
H                 2.272240    2.666590   -0.754456
H                 1.495308    3.572118   -2.056380
H                 2.117219    1.463078   -3.009399
H                 0.355012    1.370198   -2.766956
H                 2.414119   -1.054742   -2.829383
H                 0.630329   -1.024777   -2.854828
H                 2.338615   -2.155495   -0.570959
H                 1.398403   -3.134964   -1.725465
H                 1.080459   -2.770218    1.378873
H                 0.184863   -3.923960    0.365472
H                -1.262868   -3.523027    2.220222
H                -1.937659   -2.554084    0.906435
H                -0.169533   -1.572957    3.214655
H                -1.920867   -1.362186    3.082423
H                -1.173504    2.044175    4.211294
H                -1.104928    0.278029    4.411571
H                -2.588369    1.049565    3.817337
H                -1.720987    3.997924    1.094025
H                -0.391025    4.138633    2.255148
H                -1.943337    3.441091    2.766117
O                -1.523194    0.048029   -1.265296
H                -1.502251    0.947113   -1.627843
43
[Co(DIM)(OH)] AF-singlet
Co                 0.061316    0.062702    0.282854
N                 0.304147   -1.842803    0.273543
N                 1.960020    0.053147   -0.069274
N                -0.207766    2.055328    0.083250
N                -1.943353   -0.047274   -0.163963
C                 1.595436   -2.236565    0.190575
C                 2.510053   -1.186703   -0.067595
C                 2.822548    1.199840   -0.335863
C                 2.213351    2.531255    0.104674
C                 0.868235    2.851670   -0.540875
C                -1.533563    2.307214   -0.531719
C                -2.513011    1.300540    0.050451
C                -2.682279   -1.109338    0.544786
C                -2.107828   -2.481194    0.202064
C                -0.713464   -2.756634    0.774238
C                 1.993785   -3.677429    0.386202
C                 3.974445   -1.386378   -0.362159
H                 3.045248    1.260107   -1.414597
H                 3.789810    1.088749    0.173166
H                 2.096627    2.546048    1.197842
H                 2.924495    3.324502   -0.155929
H                 0.888454    2.609323   -1.610263
H                 0.637206    3.921464   -0.440280
H                -1.432807    2.152782   -1.612331
H                -1.864622    3.338891   -0.355912
H                -3.506484    1.396680   -0.406764
H                -2.606444    1.451499    1.130339
H                -3.748120   -1.065917    0.276852
H                -2.587913   -0.908863    1.616910
H                -2.789720   -3.245124    0.595887
H                -2.085120   -2.597150   -0.891405
H                -0.459010   -3.798495    0.548906
H                -0.770354   -2.676386    1.875007
H                 1.679494   -4.038273    1.375481
H                 3.073460   -3.820740    0.312635
H                 1.513251   -4.332644   -0.354975
H                 4.259228   -0.848652   -1.276969
H                 4.227567   -2.438790   -0.505577
H                 4.611605   -0.991568    0.443167
H                -2.018321   -0.249805   -1.163276
H                -0.270948    2.349121    1.060998
O                -0.339838    0.278169    2.317816
H                -0.665702   -0.607042    2.541339
43
[Co(DIM)(OH)] triplet
Co                 0.018264    0.015336    0.194197
N                 0.265148   -1.902626    0.188258
N                 1.960948    0.022132    0.087131
N                -0.239646    2.007795    0.065711
N                -1.983285   -0.069867   -0.192436
C                 1.565354   -2.280170    0.170819
C                 2.489582   -1.220837   -0.012795
C                 2.791324    1.171712   -0.244760
C                 2.172249    2.499110    0.196422
C                 0.846940    2.836536   -0.485672
C                -1.568439    2.293874   -0.519535
C                -2.545611    1.277116    0.055596
C                -2.714747   -1.151298    0.497636
C                -2.150414   -2.515202    0.104291
C                -0.757247   -2.824913    0.660585
C                 1.966510   -3.717695    0.382138
C                 3.949771   -1.416017   -0.330056
H                 2.975703    1.220568   -1.333454
H                 3.778549    1.081488    0.229313
H                 2.020207    2.491149    1.285974
H                 2.890059    3.296955   -0.029353
H                 0.908745    2.641250   -1.563409
H                 0.605367    3.900031   -0.347316
H                -1.490883    2.172980   -1.606590
H                -1.888047    3.321844   -0.304604
H                -3.544178    1.383918   -0.387228
H                -2.625256    1.406786    1.139527
H                -3.783592   -1.095965    0.245110
H                -2.608609   -0.984938    1.575074
H                -2.838373   -3.286696    0.471499
H                -2.132578   -2.590811   -0.992919
H                -0.512212   -3.859110    0.389871
H                -0.811304   -2.792477    1.763519
H                 1.612517   -4.076946    1.359028
H                 3.049896   -3.851615    0.357311
H                 1.522628   -4.380486   -0.375113
H                 4.220375   -0.867324   -1.243141
H                 4.203441   -2.466183   -0.488640
H                 4.595974   -1.025446    0.470353
H                -2.071357   -0.249579   -1.196431
H                -0.301128    2.193893    1.070891
O                -0.225423    0.305978    2.328340
H                 0.585890    0.821016    2.464115
43
[Co(DIM)(OH)] AF-triplet
Co                -0.635976   -0.019432   -0.373045
N                -0.975243   -0.162372    1.620292
N                -0.697328    1.969234    0.147783
N                 1.319753    0.318117   -1.277259
N                 0.207010   -2.113330   -0.454552
C                -0.980402    1.018259    2.274527
C                -0.742040    2.180968    1.472494
C                -0.274666    3.007960   -0.778496
C                 1.169970    2.803841   -1.268883
C                 1.390008    1.538272   -2.102402
C                 1.671737   -0.912285   -2.007353
C                 1.559553   -2.085712   -1.038683
C                 0.107160   -2.905001    0.782794
C                -1.217809   -2.638760    1.504327
C                -1.209692   -1.383167    2.380181
C                -1.240537    1.064121    3.759092
C                -0.508460    3.554170    2.058327
H                 1.992021    0.426592   -0.515689
H                -0.432614   -2.513457   -1.140598
H                -0.363451    4.016956   -0.356594
H                -0.932389    2.971278   -1.658836
H                 1.850088    2.791823   -0.404501
H                 1.445118    3.666816   -1.889270
H                 2.367854    1.594377   -2.605940
H                 0.619463    1.458574   -2.879419
H                 2.686672   -0.858599   -2.428386
H                 0.961272   -1.025671   -2.834167
H                 2.272569   -1.933426   -0.218720
H                 1.822027   -3.028436   -1.540081
H                 0.942024   -2.614062    1.433058
H                 0.221148   -3.979121    0.568157
H                -1.443456   -3.493259    2.154738
H                -2.026784   -2.572692    0.762950
H                -0.433856   -1.508139    3.154438
H                -2.169218   -1.332829    2.919442
H                -1.298830    2.080884    4.151048
H                -0.460042    0.525580    4.317145
H                -2.189816    0.563940    3.998105
H                -1.269369    4.271880    1.718975
H                 0.463193    3.949073    1.730735
H                -0.509306    3.552630    3.149481
O                -1.786254   -0.563731   -1.881308
H                -2.534826    0.053129   -1.921962
43
[Co(DIM)(OH)] quintet
Co                -0.753743   -0.085965   -0.401807
N                -0.994198   -0.172682    1.631140
N                -0.846240    1.962572    0.129972
N                 1.246200    0.389998   -1.215574
N                 0.138239   -2.115784   -0.479937
C                -0.868262    1.011415    2.277681
C                -0.705278    2.163222    1.455761
C                -0.458120    2.992194   -0.815160
C                 1.014314    2.867764   -1.249171
C                 1.322458    1.602030   -2.050484
C                 1.652221   -0.832128   -1.933820
C                 1.524010   -2.022122   -0.988136
C                 0.008594   -2.928548    0.749943
C                -1.295526   -2.628526    1.496424
C                -1.219445   -1.388302    2.393597
C                -0.927457    1.050144    3.784072
C                -0.366595    3.530243    2.006542
H                 1.884471    0.518359   -0.428227
H                -0.435071   -2.549911   -1.204781
H                -0.625075    4.007793   -0.429155
H                -1.080403    2.886056   -1.714792
H                 1.660173    2.902240   -0.359565
H                 1.270819    3.733441   -1.874227
H                 2.323754    1.683272   -2.503003
H                 0.597660    1.487064   -2.865863
H                 2.682357   -0.759314   -2.312930
H                 0.979668   -0.951109   -2.791562
H                 2.180765   -1.857430   -0.125657
H                 1.843453   -2.948091   -1.485176
H                 0.858210   -2.684474    1.399038
H                 0.079778   -3.998315    0.506451
H                -1.541100   -3.489138    2.131272
H                -2.113528   -2.516720    0.769435
H                -0.413641   -1.551725    3.130519
H                -2.153074   -1.324316    2.978231
H                -0.903520    2.063673    4.188547
H                -0.097024    0.482854    4.230722
H                -1.850941    0.571607    4.140866
H                 0.550322    3.914974    1.538695
H                -0.203752    3.521743    3.085958
H                -1.158993    4.261956    1.788976
O                -1.880726   -0.073027   -2.016034
H                -2.189479   -0.992001   -2.086838
45
[Co(DIM)(OH)2]+ singlet
Co                -0.017383    0.066518    0.021642
N                 0.271168   -1.862418    0.193511
N                 1.944846    0.076246   -0.061997
N                -0.256888    2.030340    0.057655
N                -1.987896   -0.018856   -0.115408
C                 1.514516   -2.201957    0.249403
C                 2.471910   -1.101240   -0.053108
C                 2.758513    1.246644   -0.413217
C                 2.142748    2.569163    0.029867
C                 0.780109    2.857842   -0.588767
C                -1.627495    2.339813   -0.411332
C                -2.544844    1.311813    0.224045
C                -2.670187   -1.129476    0.578088
C                -2.157361   -2.467376    0.057699
C                -0.763415   -2.841396    0.549769
C                 1.996363   -3.571572    0.618849
C                 3.909529   -1.405305   -0.345836
H                 2.874124    1.243742   -1.505695
H                 3.754204    1.144438    0.028778
H                 2.062068    2.600656    1.124588
H                 2.839237    3.360136   -0.268449
H                 0.772726    2.626315   -1.657573
H                 0.516623    3.914477   -0.454561
H                -1.636588    2.244191   -1.500716
H                -1.906029    3.363277   -0.137344
H                -3.574558    1.400480   -0.138742
H                -2.536324    1.407634    1.313446
H                -3.749325   -1.041529    0.401003
H                -2.482588   -1.018833    1.650898
H                -2.836330   -3.258339    0.393665
H                -2.180064   -2.463273   -1.039913
H                -0.489015   -3.822574    0.149787
H                -0.767990   -2.920153    1.646561
H                 1.445019   -3.936948    1.491866
H                 3.063950   -3.569424    0.845670
H                 1.813324   -4.271086   -0.208282
H                 4.319841   -0.696907   -1.069847
H                 4.011054   -2.418638   -0.743096
H                 4.503538   -1.339978    0.576322
H                -2.111914   -0.159697   -1.121806
H                -0.227199    2.221931    1.062604
O                -0.082281    0.185898    1.927251
H                -0.359419   -0.682602    2.258007
O                -0.039098    0.057272   -1.884258
H                 0.831881   -0.268932   -2.161331
45
[Co(DIM)(OH)2]+ triplet
Co                -0.014124    0.055227    0.049205
N                 0.344998   -1.896656    0.251014
N                 2.119675    0.042516    0.068792
N                -0.292958    2.055412    0.035997
N                -2.158763   -0.012533   -0.213547
C                 1.585234   -2.236096    0.318248
C                 2.584212   -1.149154   -0.000495
C                 2.867371    1.229668   -0.336715
C                 2.154775    2.536690    0.038029
C                 0.797113    2.807899   -0.629412
C                -1.662769    2.355142   -0.447003
C                -2.630328    1.331740    0.156707
C                -2.757087   -1.153545    0.496873
C                -2.104982   -2.466922    0.038448
C                -0.734851   -2.812175    0.638324
C                 2.052176   -3.612730    0.688166
C                 3.979759   -1.538567   -0.385737
H                 3.007131    1.186331   -1.425291
H                 3.864390    1.223634    0.119447
H                 2.034639    2.594582    1.128304
H                 2.829059    3.351282   -0.249946
H                 0.812567    2.516391   -1.684019
H                 0.568403    3.879902   -0.571690
H                -1.662346    2.278356   -1.540001
H                -1.950414    3.376952   -0.174233
H                -3.652978    1.524938   -0.192307
H                -2.615382    1.402480    1.249195
H                -3.839963   -1.198264    0.312005
H                -2.600587   -0.998367    1.569160
H                -2.770462   -3.290089    0.323005
H                -2.040500   -2.475561   -1.057802
H                -0.471552   -3.834651    0.347512
H                -0.796663   -2.785198    1.735285
H                 1.554315   -3.935458    1.609868
H                 3.133306   -3.644957    0.832142
H                 1.778009   -4.325173   -0.101342
H                 4.504407   -0.709695   -0.866045
H                 3.956202   -2.398425   -1.065330
H                 4.542160   -1.843871    0.506912
H                -2.291725   -0.145760   -1.216092
H                -0.261187    2.281003    1.032871
O                -0.195511    0.168198    1.872491
H                 0.220874   -0.616630    2.267001
O                 0.154969   -0.027104   -1.786273
H                -0.347516    0.709554   -2.172024
45
[Co(DIM)(OH)2] doublet
Co                -0.012624    0.041828    0.033141
N                 0.250136   -1.873717    0.124398
N                 1.924500    0.086794    0.069390
N                -0.272332    2.039070    0.081165
N                -2.017323   -0.035134   -0.159026
C                 1.553011   -2.216624    0.206184
C                 2.467821   -1.150088    0.031469
C                 2.698969    1.217541   -0.424832
C                 2.134993    2.574335   -0.003290
C                 0.752138    2.876220   -0.568629
C                -1.639930    2.337574   -0.395339
C                -2.564962    1.290895    0.200065
C                -2.728088   -1.142338    0.505668
C                -2.164591   -2.489067    0.066434
C                -0.769497   -2.789979    0.613855
C                 1.962259   -3.636299    0.505230
C                 3.941398   -1.337503   -0.223523
H                 2.743997    1.187670   -1.527976
H                 3.732593    1.152460   -0.064195
H                 2.103986    2.644945    1.093135
H                 2.826887    3.347220   -0.358760
H                 0.720809    2.661466   -1.641047
H                 0.498936    3.934893   -0.418843
H                -1.633225    2.260126   -1.487062
H                -1.943419    3.353353   -0.114248
H                -3.593170    1.405638   -0.164023
H                -2.567075    1.362038    1.292454
H                -3.798763   -1.076551    0.267781
H                -2.604420   -1.008933    1.584920
H                -2.841368   -3.275388    0.421593
H                -2.152144   -2.539524   -1.031489
H                -0.513569   -3.821161    0.343854
H                -0.810704   -2.749878    1.716594
H                 1.541539   -3.960221    1.467180
H                 3.046231   -3.749327    0.563534
H                 1.583820   -4.333755   -0.255652
H                 4.223656   -0.876023   -1.179972
H                 4.221810   -2.391223   -0.268668
H                 4.550231   -0.851603    0.552308
H                -2.123028   -0.157596   -1.168527
H                -0.241067    2.227931    1.085510
O                -0.175187    0.103679    1.949826
H                 0.319418   -0.684754    2.223588
O                 0.032968    0.080812   -1.889245
H                 0.927475   -0.239486   -2.085232
45
[Co(DIM)(OH)2] doublet
Co                 0.034102    0.022290    0.044109
N                 0.321129   -1.891082    0.257559
N                 1.974253    0.013625   -0.098139
N                -0.216467    2.018475    0.063669
N                -1.961984   -0.044977   -0.126479
C                 1.568524   -2.250268    0.291092
C                 2.514976   -1.166632   -0.054666
C                 2.785016    1.177703   -0.468439
C                 2.196327    2.505431    0.011118
C                 0.824536    2.847982   -0.566799
C                -1.590347    2.331719   -0.389174
C                -2.520728    1.280025    0.202190
C                -2.695232   -1.166582    0.473729
C                -2.091762   -2.502803    0.043884
C                -0.730148   -2.826824    0.661053
C                 2.050888   -3.616774    0.689393
C                 3.958308   -1.453234   -0.357493
H                 2.864818    1.192792   -1.564730
H                 3.798893    1.073952   -0.066982
H                 2.138110    2.513284    1.108245
H                 2.902832    3.290875   -0.280663
H                 0.802509    2.655755   -1.645416
H                 0.601720    3.911824   -0.404019
H                -1.604787    2.274700   -1.482170
H                -1.887828    3.344322   -0.087795
H                -3.542247    1.392776   -0.185522
H                -2.545510    1.369011    1.293176
H                -3.752388   -1.122867    0.174160
H                -2.647704   -1.056721    1.563976
H                -2.778544   -3.302823    0.343676
H                -2.017231   -2.533052   -1.051357
H                -0.452806   -3.851962    0.394373
H                -0.807686   -2.778138    1.757438
H                 1.492049   -3.979035    1.558681
H                 3.113968   -3.602057    0.940074
H                 1.900016   -4.334691   -0.128667
H                 4.303815   -0.834716   -1.192008
H                 4.100572   -2.504297   -0.620265
H                 4.591696   -1.228486    0.512043
H                -1.929073   -0.147094   -1.149711
H                -0.183416    2.173110    1.074206
O                -0.135352    0.212040    2.229193
H                -0.708185   -0.554020    2.385239
O                -0.197903   -0.001508   -2.202625
H                -0.248626    0.949269   -2.379457
45
[Co(DIM)(OH)2] quartet
Co                -0.021578    0.047139   -0.048210
N                 0.349496   -2.014662    0.142513
N                 2.075868   -0.023308   -0.095039
N                -0.303398    2.168118    0.085089
N                -2.166253    0.022968   -0.209958
C                 1.591923   -2.302258    0.317763
C                 2.570926   -1.208958   -0.048174
C                 2.810751    1.169939   -0.510385
C                 2.160859    2.488742   -0.040839
C                 0.780784    2.879128   -0.612362
C                -1.682594    2.428639   -0.363151
C                -2.616945    1.356670    0.226129
C                -2.750559   -1.139174    0.480884
C                -2.118486   -2.461797   -0.000970
C                -0.751812   -2.872892    0.581209
C                 2.142049   -3.584469    0.873656
C                 3.995351   -1.600616   -0.321096
H                 2.860662    1.164337   -1.607716
H                 3.842045    1.147920   -0.136829
H                 2.103355    2.494006    1.056576
H                 2.865909    3.281460   -0.319756
H                 0.716547    2.614429   -1.672960
H                 0.655937    3.969888   -0.523529
H                -1.698031    2.369394   -1.457953
H                -2.034869    3.430482   -0.076311
H                -3.656829    1.564869   -0.066232
H                -2.558558    1.383645    1.319913
H                -3.838677   -1.185524    0.317823
H                -2.577151   -1.007280    1.553820
H                -2.812916   -3.268082    0.265723
H                -2.057567   -2.451400   -1.098077
H                -0.562542   -3.917993    0.306496
H                -0.794570   -2.825997    1.678336
H                 1.352252   -4.290634    1.137238
H                 2.743822   -3.372442    1.767353
H                 2.813257   -4.051666    0.142064
H                 4.608065   -0.747713   -0.619317
H                 4.021810   -2.354766   -1.118530
H                 4.435684   -2.063999    0.570912
H                -2.335068   -0.071857   -1.211048
H                -0.240291    2.369973    1.082707
O                -0.131299    0.051932    2.012444
H                 0.364526   -0.741218    2.270525
O                 0.035891    0.130470   -2.107973
H                -0.594680    0.824875   -2.353063
45
[Co(DIM)(OH)2]- singlet
Co                 0.007714    0.021776    0.013655
N                 0.225072   -1.896986   -0.179281
N                 1.925701    0.131400    0.303409
N                -0.255046    2.044604    0.085722
N                -2.026641   -0.043991   -0.152393
C                 1.590249   -2.213084    0.060037
C                 2.467286   -1.175123    0.177344
C                 2.665744    1.177808   -0.389781
C                 2.152923    2.582707   -0.061240
C                 0.752402    2.880647   -0.585905
C                -1.631080    2.342745   -0.358548
C                -2.556422    1.283210    0.219670
C                -2.726507   -1.144516    0.528653
C                -2.180414   -2.498000    0.086924
C                -0.730249   -2.761635    0.502681
C                 1.972025   -3.675759    0.113040
C                 3.972428   -1.315504    0.229016
H                 2.646114    1.057922   -1.493605
H                 3.727932    1.147619   -0.104325
H                 2.166745    2.728010    1.029629
H                 2.839662    3.319475   -0.498302
H                 0.695602    2.664823   -1.658328
H                 0.507909    3.944186   -0.442805
H                -1.641975    2.293438   -1.452474
H                -1.943376    3.350571   -0.053344
H                -3.586248    1.420043   -0.136718
H                -2.556880    1.342216    1.313136
H                -3.806418   -1.080341    0.326220
H                -2.577333   -1.009971    1.605442
H                -2.817769   -3.276918    0.525735
H                -2.268377   -2.581666   -1.006824
H                -0.518730   -3.816990    0.274629
H                -0.672639   -2.674039    1.607949
H                 1.586647   -4.175702    1.015620
H                 3.054151   -3.829403    0.093940
H                 1.545944   -4.222911   -0.742913
H                 4.459170   -0.931872   -0.681599
H                 4.295966   -2.351687    0.358948
H                 4.387800   -0.731873    1.065692
H                -2.135991   -0.162261   -1.161145
H                -0.199788    2.208176    1.092550
O                -0.151394    0.023423    1.952944
H                 0.798393    0.217574    2.049948
O                 0.076310    0.081077   -1.933524
H                 0.056482   -0.892902   -1.969779
45
[Co(DIM)(OH)2]- triplet
Co                 0.003406    0.016976   -0.085073
N                 0.338262   -2.035876   -0.037539
N                 2.060571    0.016341   -0.018853
N                -0.281979    2.148860    0.096250
N                -2.157619    0.001143   -0.214736
C                 1.639240   -2.297720    0.234180
C                 2.572025   -1.229706    0.034555
C                 2.811235    1.159734   -0.493927
C                 2.182323    2.508293   -0.069476
C                 0.783796    2.876847   -0.611465
C                -1.670753    2.417721   -0.310095
C                -2.596187    1.324714    0.257842
C                -2.745604   -1.170054    0.455257
C                -2.117788   -2.495135   -0.026859
C                -0.717190   -2.875480    0.502918
C                 2.046682   -3.649445    0.774609
C                 4.056801   -1.457694   -0.139062
H                 2.885183    1.149783   -1.598470
H                 3.849089    1.155615   -0.121720
H                 2.151266    2.557702    1.029135
H                 2.872549    3.296331   -0.398689
H                 0.706261    2.612967   -1.671833
H                 0.644046    3.967036   -0.521297
H                -1.711733    2.401723   -1.405739
H                -2.022894    3.407403    0.019601
H                -3.640100    1.546712   -0.013241
H                -2.524167    1.323247    1.351234
H                -3.834975   -1.211212    0.289528
H                -2.577427   -1.050434    1.530469
H                -2.804208   -3.297239    0.275654
H                -2.097558   -2.497649   -1.126750
H                -0.553635   -3.939595    0.263360
H                -0.738807   -2.813797    1.607603
H                 1.526075   -3.849910    1.723267
H                 3.119924   -3.722159    0.968774
H                 1.765109   -4.465489    0.090948
H                 4.390286   -1.048797   -1.104289
H                 4.327164   -2.516527   -0.120409
H                 4.643237   -0.939340    0.635310
H                -2.325640   -0.068035   -1.217696
H                -0.192745    2.320210    1.097055
O                -0.160828   -0.046420    2.046367
H                 0.324572   -0.878026    2.164196
O                -0.022983    0.195985   -2.210260
H                -0.611192    0.950713   -2.360938
45
[Co(DIM)(OH)2]- quintet
Co                -0.002783    0.002720   -0.233177
N                 0.331958   -2.043359   -0.098505
N                 2.041287   -0.030297   -0.280733
N                -0.271358    2.125360    0.068747
N                -2.178050    0.011885   -0.221761
C                 1.631330   -2.303850    0.195587
C                 2.566404   -1.238105   -0.001453
C                 2.823181    1.147349   -0.588982
C                 2.189286    2.461711   -0.067101
C                 0.799591    2.882768   -0.594641
C                -1.663509    2.427781   -0.291230
C                -2.581314    1.333700    0.287864
C                -2.723445   -1.159973    0.483991
C                -2.133657   -2.482453   -0.048919
C                -0.722532   -2.890990    0.427580
C                 2.014048   -3.651679    0.762712
C                 4.066297   -1.421523    0.079080
H                 2.945336    1.249372   -1.683978
H                 3.842158    1.100478   -0.173378
H                 2.141315    2.422394    1.030974
H                 2.890475    3.267393   -0.322467
H                 0.722952    2.691773   -1.671100
H                 0.673850    3.966820   -0.434934
H                -1.737883    2.436823   -1.385286
H                -1.991400    3.414301    0.072650
H                -3.632088    1.569814    0.060161
H                -2.468705    1.313542    1.377785
H                -3.821846   -1.194378    0.395748
H                -2.478674   -1.045116    1.545376
H                -2.817698   -3.283750    0.260666
H                -2.154006   -2.461251   -1.148564
H                -0.579066   -3.949939    0.151115
H                -0.718576   -2.867610    1.534138
H                 1.465651   -3.842249    1.697610
H                 3.079578   -3.740626    0.986096
H                 1.741918   -4.468745    0.076739
H                 4.546836   -1.049189   -0.837083
H                 4.362886   -2.465244    0.203633
H                 4.499294   -0.845160    0.910978
H                -2.425646   -0.053301   -1.208387
H                -0.163907    2.214396    1.077909
O                -0.006520   -0.032213    1.930978
H                 0.510915   -0.849614    1.999052
O                -0.155734    0.239947   -2.322385
H                -0.865048    0.890605   -2.433408
46
[Co(DIM)(OH)(OH2)]2+ singlet
Co                -0.024497    0.060816   -0.002105
N                 0.249455   -1.872813    0.148936
N                 1.937324    0.066798   -0.049047
N                -0.259288    2.025182    0.073358
N                -1.991330   -0.010671   -0.118898
C                 1.490568   -2.213958    0.239123
C                 2.460613   -1.112268   -0.031760
C                 2.761490    1.240532   -0.368236
C                 2.140050    2.556523    0.083461
C                 0.789815    2.855962   -0.555615
C                -1.629599    2.346065   -0.397294
C                -2.547312    1.318403    0.236184
C                -2.689791   -1.136864    0.537949
C                -2.183319   -2.461089   -0.019458
C                -0.795831   -2.854551    0.471879
C                 1.957387   -3.584501    0.613143
C                 3.900253   -1.421762   -0.294606
H                 2.899861    1.250410   -1.457308
H                 3.745086    1.126391    0.096445
H                 2.039378    2.570163    1.177403
H                 2.842656    3.350595   -0.189833
H                 0.794838    2.635967   -1.626151
H                 0.522600    3.909427   -0.410506
H                -1.638012    2.256286   -1.486949
H                -1.897483    3.369229   -0.115105
H                -3.576533    1.406140   -0.126233
H                -2.539724    1.406617    1.326778
H                -3.764053   -1.028880    0.346476
H                -2.520652   -1.062550    1.617169
H                -2.867919   -3.256882    0.291690
H                -2.200566   -2.425223   -1.116383
H                -0.518395   -3.823865    0.046221
H                -0.807094   -2.962331    1.566178
H                 1.381641   -3.951839    1.469458
H                 3.019311   -3.588958    0.863966
H                 1.787752   -4.276502   -0.223329
H                 4.334223   -0.703604   -0.994241
H                 4.001075   -2.429548   -0.706096
H                 4.468684   -1.379298    0.645014
H                -2.098903   -0.130199   -1.130608
H                -0.236196    2.230182    1.077043
O                -0.087269    0.128886    2.015543
H                 0.815490    0.296903    2.349517
H                -0.340640   -0.730741    2.402998
O                -0.036831    0.094647   -1.856172
H                 0.647453   -0.534239   -2.140070
46
[Co(DIM)(OH)(OH2)]+ doublet
Co                -0.004608    0.040028    0.007272
N                 0.235915   -1.867652    0.135254
N                 1.922950    0.079490    0.139184
N                -0.250137    2.032139    0.081496
N                -2.009470   -0.017505   -0.142697
C                 1.529728   -2.226222    0.198570
C                 2.456144   -1.162366    0.055604
C                 2.720757    1.207384   -0.336245
C                 2.151622    2.565354    0.065803
C                 0.791012    2.867805   -0.548913
C                -1.614778    2.343840   -0.404728
C                -2.548677    1.316386    0.208386
C                -2.716494   -1.125521    0.529152
C                -2.193654   -2.464595    0.023214
C                -0.797399   -2.822321    0.526639
C                 1.926884   -3.656582    0.451741
C                 3.923048   -1.358219   -0.217740
H                 2.802269    1.167613   -1.435374
H                 3.738816    1.129957    0.062764
H                 2.079253    2.632306    1.160974
H                 2.858526    3.335701   -0.262933
H                 0.789227    2.647095   -1.620075
H                 0.528416    3.924300   -0.407690
H                -1.607224    2.252034   -1.495074
H                -1.898869    3.367043   -0.134219
H                -3.575559    1.430113   -0.157212
H                -2.549127    1.400269    1.300024
H                -3.792408   -1.032615    0.331230
H                -2.556486   -1.022288    1.608247
H                -2.876517   -3.253363    0.358498
H                -2.207943   -2.464855   -1.075366
H                -0.545464   -3.819867    0.150154
H                -0.830587   -2.898094    1.627662
H                 1.460002   -4.017504    1.377707
H                 3.007022   -3.769372    0.556737
H                 1.584652   -4.317718   -0.356620
H                 4.202674   -0.863361   -1.157599
H                 4.187079   -2.413242   -0.305142
H                 4.541591   -0.909668    0.572454
H                -2.129023   -0.144140   -1.150949
H                -0.234895    2.242578    1.083092
O                -0.141325    0.115931    2.072950
H                 0.797393    0.241345    2.315500
H                -0.356603   -0.779505    2.394646
O                 0.071584    0.069955   -1.854879
H                 0.866451   -0.453096   -2.051566
49
[Co(DIM)(NO3)2]+ singlet
Co                 5.196772    8.488583   17.851224
O                 6.212638    7.909063   19.380105
O                 7.035565    7.860336   21.369303
O                 4.083356    8.726631   16.294494
O                 3.385816    9.724860   14.512796
O                 5.437236   10.062025   15.171727
O                 5.813684    9.568843   20.793961
N                 5.836229   10.312803   18.007908
N                 3.625079    9.221058   18.765866
N                 4.590492    6.600143   17.806958
N                 4.321381    9.544174   15.294396
N                 6.715565    7.865498   16.742265
N                 6.346537    8.483671   20.555957
C                 4.990822   11.109796   18.565361
C                 3.659030   10.505749   18.855722
C                 2.368622    8.495029   19.002661
C                 2.551079    6.988045   19.123505
C                 3.135774    6.340057   17.875018
C                 5.257672    5.943107   16.655101
C                 6.707963    6.378577   16.706362
C                 8.049224    8.421516   17.076766
C                 8.068863    9.928878   16.873674
C                 7.240687   10.722835   17.878527
C                 5.321516   12.500559   19.002755
C                 2.502009   11.372810   19.231671
H                 1.911110    8.881441   19.918341
H                 1.694334    8.719480   18.166310
H                 3.179918    6.748579   19.991077
H                 1.559767    6.561491   19.308432
H                 2.991335    5.253764   17.901262
H                 2.676876    6.734128   16.964238
H                 5.154014    4.855913   16.729265
H                 4.769257    6.295814   15.742599
H                 7.183978    6.022059   17.624591
H                 7.276987    6.023226   15.842078
H                 8.275938    8.148210   18.110129
H                 8.784876    7.947128   16.416559
H                 9.102887   10.271993   16.986999
H                 7.755754   10.163955   15.852200
H                 7.673463   10.613870   18.883472
H                 7.283980   11.783075   17.613832
H                 4.491725   12.963310   19.537788
H                 6.198998   12.467831   19.660492
H                 5.580648   13.121064   18.135127
H                 1.550978   10.894181   18.990349
H                 2.529992   11.577650   20.311187
H                 2.568981   12.330951   18.707404
H                 5.002480    6.212521   18.661276
H                 6.480181    8.202341   15.805438
49
[Co(DIM)(NO3)2]+ triplet
Co                 0.035376    0.027457   -0.016566
N                -1.023901   -0.134874    1.635294
N                -0.264106    1.954589    0.306926
N                 1.226781    0.215593   -1.589965
N                 0.139650   -1.913651   -0.423913
C                -1.340204    1.002337    2.161449
C                -1.039949    2.189511    1.313614
C                 0.088964    3.023091   -0.637701
C                 1.281762    2.677999   -1.522364
C                 1.077760    1.445199   -2.395968
C                 1.195508   -1.039208   -2.383852
C                 1.250757   -2.167231   -1.375414
C                 0.106834   -2.831139    0.733875
C                -1.176969   -2.630188    1.531662
C                -1.190876   -1.376565    2.398908
C                -1.931030    1.148032    3.524335
C                -1.632892    3.515928    1.653603
H                 2.137224    0.253815   -1.099093
H                -0.748148   -2.012438   -0.948197
H                 0.313739    3.931185   -0.070998
H                -0.795903    3.213655   -1.257633
H                 2.182006    2.545117   -0.908285
H                 1.452076    3.541499   -2.172877
H                 1.841571    1.411839   -3.182418
H                 0.088460    1.431217   -2.862053
H                 2.042028   -1.057410   -3.077669
H                 0.258657   -1.062485   -2.947519
H                 2.190402   -2.150716   -0.816495
H                 1.118328   -3.149087   -1.840859
H                 0.999885   -2.651648    1.339247
H                 0.145703   -3.854453    0.341223
H                -1.304008   -3.483154    2.205520
H                -2.033911   -2.621023    0.846061
H                -0.371842   -1.412346    3.129072
H                -2.134911   -1.326912    2.950073
H                -1.933300    2.189115    3.849733
H                -1.361084    0.542661    4.237910
H                -2.963636    0.772392    3.520490
H                -1.708883    4.158474    0.774723
H                -1.004794    4.014279    2.405605
H                -2.626634    3.374004    2.090121
O                -1.703094    0.414165   -1.280801
O                -2.231377   -1.626662   -1.923531
O                -3.371505    0.088300   -2.623503
N                -2.447738   -0.391852   -1.956105
O                 1.611828   -0.159821    1.458787
O                 3.570124   -0.571786    2.289872
O                 3.412402    0.008772    0.199231
N                 2.891436   -0.244423    1.310195
49
[Co(DIM)(NO3)2]+ quintet
Co                 0.455376   -0.015674    0.092846
N                -0.937555   -0.249383    1.634247
N                -0.164551    1.928247    0.354754
N                 1.509033    0.095597   -1.701538
N                 0.039685   -2.002749   -0.572793
C                -1.406751    0.870960    2.064138
C                -1.112854    2.077402    1.207987
C                 0.199872    2.948377   -0.634753
C                 1.462711    2.594380   -1.430699
C                 1.349973    1.402362   -2.393853
C                 1.197374   -1.094478   -2.528864
C                 1.074598   -2.292198   -1.596635
C                 0.000491   -2.966169    0.546983
C                -1.197326   -2.717607    1.461738
C                -1.077866   -1.499685    2.379598
C                -2.195382    1.033070    3.326803
C                -1.910227    3.327394    1.390470
H                 2.474701    0.026822   -1.366316
H                -0.885272   -1.945856   -1.011787
H                 0.359602    3.898228   -0.113036
H                -0.653587    3.073182   -1.312082
H                 2.304781    2.437503   -0.745890
H                 1.699065    3.477643   -2.033961
H                 2.129834    1.474163   -3.161676
H                 0.377303    1.398083   -2.891585
H                 1.980921   -1.261023   -3.275898
H                 0.249752   -0.906947   -3.038803
H                 2.017914   -2.469172   -1.069572
H                 0.800680   -3.197607   -2.150463
H                 0.947880   -2.884987    1.090770
H                -0.066889   -3.975952    0.119934
H                -1.309732   -3.592295    2.110772
H                -2.108167   -2.634670    0.858101
H                -0.180571   -1.595404    3.006195
H                -1.952327   -1.461157    3.035485
H                -2.265164    2.082578    3.617836
H                -1.729116    0.462294    4.136135
H                -3.210906    0.641271    3.178189
H                -1.897586    3.935275    0.483331
H                -1.479409    3.913591    2.214317
H                -2.942470    3.082904    1.657471
O                -1.248579    0.322264   -1.388766
O                -2.824012   -1.141215   -1.010845
O                -3.138091    0.955933   -0.496993
N                -2.432177    0.042254   -0.954883
O                 1.827844   -0.102681    1.513805
O                 3.586903    0.683540    2.513365
O                 3.557190    0.614599    0.336457
N                 3.041648    0.428149    1.443716
49
[Co(DIM)(NO3)2] doublet
Co                 5.158599    8.377634   17.820401
O                 6.386204    7.864567   19.717775
O                 5.303024    8.645834   21.446844
O                 4.015972    8.659417   15.833660
O                 4.158102   10.778746   15.319005
O                 5.497313    9.334309   14.377866
O                 5.093060    6.546471   20.883690
N                 5.834441   10.196400   18.077942
N                 3.570399    9.138351   18.666067
N                 4.539947    6.487247   17.837210
N                 4.557092    9.605680   15.165605
N                 6.688280    7.709325   16.736628
N                 5.588401    7.686337   20.699992
C                 5.029334   10.964411   18.734700
C                 3.663408   10.401165   18.921980
C                 2.262300    8.476527   18.727252
C                 2.362620    6.964211   18.906331
C                 3.082188    6.243690   17.770422
C                 5.292511    5.743239   16.796628
C                 6.729177    6.230263   16.855997
C                 8.005972    8.342007   16.966511
C                 7.919016    9.848419   16.739695
C                 7.225637   10.614896   17.861878
C                 5.388278   12.302523   19.305527
C                 2.515802   11.275056   19.328317
H                 1.670422    8.898918   19.545457
H                 1.743216    8.704063   17.785641
H                 2.858955    6.735238   19.857222
H                 1.338643    6.579240   18.967156
H                 2.901528    5.162825   17.835288
H                 2.728122    6.595345   16.795966
H                 5.220892    4.662050   16.961941
H                 4.846599    5.987237   15.827308
H                 7.174295    5.986368   17.825659
H                 7.341692    5.791340   16.060054
H                 8.312961    8.115322   17.992537
H                 8.737591    7.897936   16.279238
H                 8.935663   10.249300   16.661114
H                 7.412626   10.043991   15.786511
H                 7.766372   10.456701   18.805127
H                 7.255665   11.685815   17.636455
H                 4.738543   12.546039   20.150303
H                 6.428791   12.313613   19.641597
H                 5.266063   13.085904   18.544402
H                 1.634419   11.045563   18.720435
H                 2.254556   11.093426   20.379964
H                 2.763955   12.331824   19.209432
H                 4.856833    6.146413   18.751967
H                 6.416576    7.932242   15.772253
45
[Co(DIM)(NO3)]2+ singlet
C                 2.789822   -1.375619   -0.394721
C                 3.286985   -0.580977   -1.559058
N                 1.617085   -1.044376    0.032911
N                 2.594391    0.474337   -1.825263
C                 4.489934   -1.039067   -2.314951
H                 5.397784   -0.689329   -1.803171
H                 4.520076   -2.132683   -2.332142
H                 4.491384   -0.660849   -3.338395
C                 3.619426   -2.450723    0.224615
H                 3.166087   -3.429702    0.013812
H                 4.641438   -2.441430   -0.155273
H                 3.634738   -2.324587    1.313147
Co                 0.881227    0.542976   -0.847505
N                 0.321481    2.309100   -1.517444
N                -0.832751    0.539046    0.122918
C                -1.154248    2.407963   -1.366272
H                -1.473897    3.446003   -1.497828
H                -1.608915    1.781848   -2.138639
C                -1.459233    1.888312    0.021151
H                -2.532767    1.810537    0.213921
H                -0.997491    2.526889    0.780584
C                 2.937793    1.334607   -2.967749
H                 4.025404    1.423552   -3.026367
H                 2.583593    0.829286   -3.874688
C                 0.808350    2.735818   -2.849280
H                 0.384065    2.056190   -3.593454
H                 0.423860    3.745702   -3.031000
C                 1.073697   -1.731002    1.217677
H                 1.699497   -1.426307    2.066759
H                 1.205160   -2.809159    1.082320
C                -0.747267    0.044974    1.521585
H                -0.007536    0.659328    2.045689
H                -1.726249    0.200539    1.988922
C                -0.386891   -1.431962    1.537561
H                -0.569471   -1.820611    2.544546
H                -1.051587   -1.968743    0.854016
C                 2.329287    2.727487   -2.878235
H                 2.663779    3.278344   -3.762963
H                 2.716124    3.254671   -1.995978
H                 0.742159    2.940928   -0.823224
H                -1.422930   -0.115177   -0.400190
O                 0.106721   -0.183461   -2.399789
N                -0.328546   -1.439145   -2.498592
O                -0.631466   -1.789515   -3.634415
O                -0.420404   -2.133142   -1.489558
45
[Co(DIM)(NO3)]2+ triplet
C                 2.981195   -1.276512   -0.232451
C                 3.403763   -0.563794   -1.473188
N                 1.763971   -1.043081    0.141877
N                 2.606014    0.379756   -1.849768
C                 4.639941   -0.989912   -2.194046
H                 5.494451   -0.398514   -1.836025
H                 4.847958   -2.043455   -1.989738
H                 4.539061   -0.844221   -3.271447
C                 3.909668   -2.197523    0.482165
H                 3.691593   -3.234196    0.186973
H                 4.948617   -1.975209    0.229416
H                 3.767285   -2.117685    1.563864
Co                 0.891026    0.421564   -0.855470
N                 0.348637    2.239407   -1.493527
N                -0.799725    0.481423    0.179605
C                -1.099608    2.428237   -1.196442
H                -1.353094    3.489964   -1.268150
H                -1.663505    1.863020   -1.942707
C                -1.323128    1.874612    0.191878
H                -2.381615    1.863998    0.469344
H                -0.755958    2.440036    0.937662
C                 2.812787    1.113745   -3.104671
H                 3.883463    1.189692   -3.306245
H                 2.348568    0.514334   -3.897518
C                 0.707476    2.561748   -2.895382
H                 0.188591    1.846308   -3.539543
H                 0.329619    3.569311   -3.105015
C                 1.211533   -1.709648    1.329593
H                 1.679758   -1.254848    2.211970
H                 1.499688   -2.764752    1.297836
C                -0.806829   -0.161959    1.512084
H                -0.193409    0.443847    2.186660
H                -1.842998   -0.143645    1.869739
C                -0.304509   -1.597161    1.426732
H                -0.604244   -2.123306    2.338287
H                -0.779293   -2.106480    0.578425
C                 2.215172    2.517336   -3.094801
H                 2.442036    2.961489   -4.069129
H                 2.707108    3.133437   -2.331311
H                 0.881916    2.864031   -0.874556
H                -1.385367   -0.076003   -0.464753
O                 0.272917   -0.621754   -2.521195
N                -0.941011   -0.911757   -2.901707
O                -1.085094   -1.342402   -4.045823
O                -1.894728   -0.758610   -2.113511
45
[Co(DIM)(NO3)]2+ quintet
C                 2.895644   -1.178109   -0.270972
C                 3.350961   -0.462858   -1.530524
N                 1.629436   -1.172908   -0.034021
N                 2.423110    0.132402   -2.188112
C                 4.802113   -0.537382   -1.878996
H                 5.382686   -0.073500   -1.071715
H                 5.109893   -1.588432   -1.933159
H                 5.041688   -0.041002   -2.818396
C                 3.925008   -1.851277    0.572219
H                 4.392353   -2.656650   -0.009741
H                 4.717005   -1.134981    0.820116
H                 3.506602   -2.266179    1.488559
Co                 0.510988   -0.018772   -1.302765
N                 0.551865    2.144842   -1.443642
N                -0.917188    0.517280    0.198129
C                -0.747258    2.638205   -0.930370
H                -0.713606    3.730289   -0.845472
H                -1.516803    2.358921   -1.656883
C                -0.989971    1.979376    0.408073
H                -1.960886    2.265443    0.826518
H                -0.201130    2.253824    1.115444
C                 2.588760    0.862799   -3.437390
H                 3.588354    0.736012   -3.856548
H                 1.860941    0.441604   -4.140522
C                 0.854499    2.631301   -2.809826
H                 0.140749    2.157311   -3.491377
H                 0.673163    3.714060   -2.818667
C                 1.056932   -1.882613    1.123827
H                 1.530237   -1.501817    2.035862
H                 1.311573   -2.943658    1.029799
C                -0.873162   -0.259074    1.463898
H                -0.159844    0.236682    2.130358
H                -1.865390   -0.210542    1.926873
C                -0.454665   -1.708899    1.223728
H                -0.792372   -2.315040    2.070550
H                -0.948066   -2.097735    0.323592
C                 2.290777    2.348798   -3.226249
H                 2.470501    2.860165   -4.177500
H                 2.983879    2.765411   -2.484180
H                 1.301037    2.422308   -0.800782
H                -1.749673    0.221628   -0.322699
O                -0.148328   -0.830195   -2.942146
N                -1.346354   -1.417110   -3.002099
O                -1.635182   -1.953983   -4.063088
O                -2.071182   -1.375078   -2.003712
45
[Co(DIM)(NO3)]2+ singlet bidentate
C                 2.780686   -0.908202   -0.252503
C                 3.128390   -0.541253   -1.659137
N                 1.559336   -0.639154    0.074982
N                 2.110558   -0.173889   -2.361842
C                 4.552379   -0.578208   -2.095335
H                 5.145570    0.050681   -1.419116
H                 4.927887   -1.604452   -1.992659
H                 4.696506   -0.240020   -3.120045
C                 3.783498   -1.526089    0.667040
H                 3.544409   -2.590573    0.797875
H                 4.793068   -1.444121    0.264267
H                 3.744280   -1.048328    1.650679
Co                 0.462035    0.001295   -1.358467
N                 0.896970    1.907673   -1.223134
N                -1.071199    0.358452   -0.161397
C                -0.233158    2.590361   -0.519211
H                 0.116246    3.533202   -0.090359
H                -1.002804    2.795891   -1.268620
C                -0.768732    1.647737    0.530641
H                -1.680391    2.037367    0.993343
H                -0.028743    1.463582    1.309706
C                 2.226640    0.529338   -3.640403
H                 3.087081    0.180513   -4.212836
H                 1.319470    0.337397   -4.216088
C                 1.147497    2.569424   -2.546120
H                 0.234444    2.443816   -3.134010
H                 1.288603    3.637045   -2.345692
C                 0.995990   -1.046566    1.373392
H                 0.948595   -0.168772    2.025509
H                 1.658231   -1.776720    1.840510
C                -1.501489   -0.725820    0.779668
H                -1.916750   -0.238201    1.667346
H                -2.301173   -1.282870    0.287932
C                -0.377854   -1.688377    1.174959
H                -0.661181   -2.160739    2.120848
H                -0.280742   -2.483428    0.429549
C                 2.353652    2.020480   -3.299139
H                 2.446129    2.585432   -4.232519
H                 3.268492    2.173304   -2.713245
H                 1.742771    1.992026   -0.650148
H                -1.857504    0.548192   -0.789145
O                -0.725000    0.101831   -2.918227
N                -0.904335   -1.181515   -2.896147
O                -1.589917   -1.779464   -3.682523
O                -0.258745   -1.737406   -1.924189
45
[Co(DIM)(NO3)]2+ triplet bidentate
C                 2.894439   -1.230029   -0.246480
C                 3.288582   -0.592619   -1.543632
N                 1.688758   -0.975527    0.141657
N                 2.372745    0.149540   -2.070935
C                 4.643501   -0.888741   -2.093139
H                 5.395408   -0.428844   -1.437802
H                 4.808313   -1.972188   -2.061144
H                 4.789475   -0.534803   -3.112135
C                 3.831161   -2.133015    0.482802
H                 3.655634   -3.167156    0.150870
H                 4.870100   -1.877831    0.265251
H                 3.658427   -2.085013    1.560736
Co                 0.709140    0.272079   -1.047038
N                 0.481369    2.248340   -1.424499
N                -0.947211    0.457806    0.044345
C                -0.941403    2.582844   -1.131020
H                -1.059963    3.669164   -1.069391
H                -1.546002    2.197881   -1.955511
C                -1.289793    1.907082    0.172102
H                -2.349674    2.012213    0.421486
H                -0.682846    2.313407    0.986066
C                 2.520093    0.899663   -3.318768
H                 3.496295    0.717629   -3.765371
H                 1.745994    0.537636   -4.003194
C                 0.914385    2.790236   -2.735674
H                 0.218790    2.414491   -3.489672
H                 0.817135    3.880831   -2.682958
C                 1.115371   -1.642068    1.318810
H                 1.498070   -1.132912    2.212340
H                 1.466438   -2.677836    1.336703
C                -0.986850   -0.218902    1.370628
H                -0.421471    0.404049    2.069917
H                -2.034943   -0.238447    1.687901
C                -0.410750   -1.625235    1.329090
H                -0.724001   -2.145182    2.240067
H                -0.812881   -2.181156    0.475986
C                 2.342892    2.401044   -3.076641
H                 2.616323    2.914918   -4.004029
H                 3.031686    2.738719   -2.292625
H                 1.064070    2.679425   -0.695494
H                -1.654799    0.017500   -0.552061
O                -0.464046    0.116509   -2.906757
N                -0.587779   -1.153437   -2.827961
O                -1.175736   -1.814084   -3.665960
O                -0.044753   -1.667109   -1.790874
45
[Co(DIM)(NO3)]2+ quintet bidentate
C                 2.784961   -1.256482   -0.300847
C                 3.225950   -0.523296   -1.549929
N                 1.536614   -1.167005   -0.000184
N                 2.280562    0.021752   -2.227389
C                 4.684286   -0.523534   -1.878170
H                 4.933463    0.164546   -2.685363
H                 5.253027   -0.247065   -0.983363
H                 4.994058   -1.539334   -2.156858
C                 3.800981   -2.024718    0.474316
H                 3.352850   -2.614292    1.274060
H                 4.359668   -2.680760   -0.203509
H                 4.523160   -1.319342    0.907087
Co                 0.393303   -0.052474   -1.275589
N                 0.491971    2.105890   -1.466365
N                -1.052861    0.523823    0.187304
C                -0.813278    2.626734   -0.988711
H                -0.767677    3.719221   -0.915342
H                -1.569718    2.347682   -1.728588
C                -1.096503    1.995657    0.357631
H                -2.067235    2.311291    0.753557
H                -0.313227    2.268645    1.071709
C                 2.463490    0.770458   -3.465639
H                 3.438179    0.574410   -3.916536
H                 1.688237    0.430320   -4.160236
C                 0.874496    2.653036   -2.789013
H                 0.140934    2.299583   -3.517852
H                 0.794722    3.745950   -2.723831
C                 0.949357   -1.882822    1.146061
H                 1.436036   -1.525917    2.061015
H                 1.173230   -2.949365    1.037261
C                -0.973784   -0.225984    1.470398
H                -0.243009    0.285108    2.104969
H                -1.952701   -0.168576    1.959061
C                -0.561931   -1.682109    1.249136
H                -0.905957   -2.278040    2.100376
H                -1.058633   -2.076775    0.352143
C                 2.288397    2.268565   -3.200586
H                 2.521207    2.802108   -4.128034
H                 3.005892    2.594053   -2.436505
H                 1.217665    2.349802   -0.782849
H                -1.907361    0.231643   -0.298034
O                -0.786291    0.071118   -3.133943
N                -0.674919   -1.186117   -3.306748
O                -1.142315   -1.789364   -4.246428
O                 0.002117   -1.774375   -2.369680
45
[Co(DIM)(NO3)]+ quartet
Co                 0.339523    0.168756   -0.990512
O                 0.274152   -0.374837   -3.008457
O                 1.279109   -1.371807   -4.661169
O                 2.242195   -1.301981   -2.704940
N                -0.131735    2.055269   -0.199003
N                -1.808738    0.280635   -1.119574
N                -0.084318   -1.616412    0.161277
N                 1.291860   -1.030372   -3.470373
N                 2.180565    0.071318    0.151571
C                -1.380226    2.297974    0.009956
C                -2.336730    1.213640   -0.411503
C                -2.551290   -0.882520   -1.591965
C                -2.403353   -2.061902   -0.618834
C                -0.978529   -2.595676   -0.489976
C                 1.246696   -2.177517    0.481130
C                 2.101818   -1.073541    1.090287
C                 2.662134    1.321957    0.785314
C                 2.304932    2.548647   -0.058607
C                 0.879050    3.048184    0.172074
C                -1.871036    3.565233    0.639373
C                -3.763172    1.304560    0.044278
H                -3.611120   -0.655756   -1.743509
H                -2.117960   -1.160697   -2.557580
H                -2.777525   -1.763636    0.370170
H                -3.040498   -2.875474   -0.983422
H                -0.988929   -3.529100    0.090998
H                -0.560549   -2.815855   -1.479089
H                 1.163461   -3.022729    1.176980
H                 1.687284   -2.536364   -0.455052
H                 1.622107   -0.713603    2.007618
H                 3.098299   -1.452022    1.349115
H                 2.184729    1.402253    1.768537
H                 3.745906    1.262181    0.946895
H                 2.982084    3.369792    0.202313
H                 2.462329    2.323896   -1.122635
H                 0.749145    3.311501    1.230651
H                 0.702149    3.963738   -0.408019
H                -1.501080    3.628592    1.672262
H                -1.457054    4.426348    0.099751
H                -2.959236    3.634822    0.646706
H                -4.311776    0.377321   -0.125930
H                -3.785123    1.536950    1.115894
H                -4.275585    2.125862   -0.473651
H                -0.522487   -1.322862    1.037358
H                 2.836318   -0.177904   -0.591559
45
[Co(DIM)(NO3)]+ doublet
C                 2.835260   -1.419932   -0.416060
C                 3.280071   -0.623792   -1.596220
N                 1.634224   -1.155063   -0.013789
N                 2.506707    0.367778   -1.894052
C                 4.497817   -1.013257   -2.378002
H                 5.296307   -0.273825   -2.228043
H                 4.869529   -1.993774   -2.076418
H                 4.263606   -1.033495   -3.447999
C                 3.753357   -2.429156    0.199186
H                 3.675497   -3.384101   -0.339415
H                 4.790160   -2.087339    0.121295
H                 3.511071   -2.602116    1.249798
Co                 0.830373    0.413662   -0.883467
N                 0.277299    2.226816   -1.486527
N                -0.878744    0.406562    0.118009
C                -1.167011    2.410458   -1.185384
H                -1.436224    3.471940   -1.209490
H                -1.738817    1.878580   -1.951819
C                -1.408253    1.791625    0.180555
H                -2.471743    1.789967    0.445363
H                -0.849711    2.333737    0.951811
C                 2.758331    1.158478   -3.104107
H                 3.834752    1.242675   -3.281052
H                 2.322994    0.599310   -3.942960
C                 0.637769    2.598630   -2.874248
H                 0.136744    1.895095   -3.546672
H                 0.262385    3.609335   -3.078087
C                 1.066523   -1.886082    1.129014
H                 1.540503   -1.502513    2.042501
H                 1.321087   -2.947020    1.044291
C                -0.926652   -0.301270    1.414050
H                -0.294607    0.241865    2.125956
H                -1.958798   -0.286990    1.786409
C                -0.447678   -1.740162    1.241320
H                -0.760647   -2.323519    2.113985
H                -0.935790   -2.180550    0.361390
C                 2.151662    2.558909   -3.054227
H                 2.400688    3.048084   -4.002192
H                 2.626397    3.143668   -2.254351
H                 0.787370    2.865881   -0.867440
H                -1.479020   -0.111623   -0.538892
O                 0.048518   -0.627202   -2.703083
N                -1.167992   -0.633965   -3.095648
O                -2.096333   -0.754775   -2.255425
O                -1.411693   -0.516352   -4.310975
45
[Co(DIM)(NO3)] triplet
Co                -0.019483    0.011899    0.001269
O                 0.180045   -0.359086   -2.322919
O                 0.407171    1.548863   -3.362905
O                 2.173515    0.393500   -2.809403
N                -0.185336    1.935073   -0.076174
N                -1.940364    0.064247   -0.200503
N                 0.096330   -1.967510    0.332098
N                 0.920449    0.534369   -2.845767
N                 1.980230   -0.029654    0.138586
C                -1.464041    2.352549   -0.207348
C                -2.414562    1.317535   -0.392761
C                -2.734535   -1.067899   -0.663335
C                -2.299300   -2.403030   -0.060066
C                -0.870142   -2.814414   -0.400055
C                 1.504811   -2.389540    0.133175
C                 2.381753   -1.315361    0.755437
C                 2.654146    1.144075    0.732666
C                 2.266257    2.412365   -0.023785
C                 0.848116    2.907918    0.259870
C                -1.814107    3.815780   -0.126737
C                -3.840198    1.552961   -0.818392
H                -3.794582   -0.920394   -0.422926
H                -2.669012   -1.145473   -1.762796
H                -2.412729   -2.371801    1.033575
H                -2.978573   -3.177570   -0.435485
H                -0.701242   -3.867495   -0.136610
H                -0.672699   -2.689441   -1.470030
H                 1.688943   -3.376227    0.574477
H                 1.683886   -2.443225   -0.945649
H                 2.195345   -1.247956    1.833574
H                 3.447686   -1.516771    0.592222
H                 2.357545    1.210980    1.786243
H                 3.741603    0.992059    0.691916
H                 2.960155    3.211990    0.261386
H                 2.392694    2.235980   -1.100225
H                 0.783409    3.179096    1.328473
H                 0.696933    3.836176   -0.305678
H                -2.892939    3.982787   -0.119283
H                -1.401925    4.258333    0.790345
H                -1.385278    4.380152   -0.967945
H                -4.053143    1.021966   -1.756593
H                -4.554460    1.172859   -0.073287
H                -4.051428    2.611078   -0.983766
H                -0.107488   -2.087915    1.328777
H                 2.277227   -0.064401   -0.844269
45
[Co(DIM)(NO3)] AF-triplet
Co                 0.116781    0.184445   -0.824048
O                 0.572764   -0.984588   -2.588180
O                 1.736794   -1.162131   -4.418761
O                 2.014479    0.574636   -3.124663
N                -0.207016    2.068247   -0.165317
N                -1.898139    0.253396   -0.908464
N                 0.015295   -1.745604    0.193087
N                 1.455180   -0.516398   -3.393030
N                 2.139102    0.056185   -0.019606
C                -1.507108    2.389968   -0.029020
C                -2.443972    1.369324   -0.400273
C                -2.691210   -0.928111   -1.221324
C                -2.400004   -2.103558   -0.270139
C                -0.983394   -2.676160   -0.363933
C                 1.391563   -2.272410    0.200080
C                 2.305739   -1.187815    0.762138
C                 2.612837    1.262163    0.693379
C                 2.232351    2.544277   -0.054909
C                 0.809297    3.037955    0.221797
C                -1.899263    3.747710    0.492045
C                -3.936330    1.503848   -0.220047
H                -3.768814   -0.728326   -1.208428
H                -2.436535   -1.252870   -2.240446
H                -2.598536   -1.794419    0.766357
H                -3.103304   -2.911481   -0.509505
H                -0.938807   -3.637596    0.170788
H                -0.718097   -2.862123   -1.410336
H                 1.475649   -3.190798    0.798945
H                 1.663150   -2.505277   -0.835033
H                 2.005103   -0.969913    1.794031
H                 3.350588   -1.524671    0.776638
H                 2.146810    1.260180    1.686348
H                 3.701567    1.209507    0.839616
H                 2.921345    3.341727    0.249199
H                 2.373691    2.388611   -1.132797
H                 0.724428    3.269688    1.296494
H                 0.661651    3.991422   -0.308659
H                -2.978772    3.899970    0.527831
H                -1.496933    3.907084    1.503047
H                -1.469619    4.538633   -0.139091
H                -4.459728    1.408335   -1.181773
H                -4.320975    0.705072    0.428926
H                -4.222817    2.457671    0.224489
H                -0.249655   -1.559723    1.162006
H                 2.683549   -0.026659   -0.880058
45
[Co(DIM)(NO3)] quintet
Co                 0.108205    0.168572   -0.613301
O                 0.299132   -0.722508   -2.578507
O                 1.665156   -1.242819   -4.190928
O                 2.016755    0.564900   -3.020616
N                -0.214463    2.123465   -0.212416
N                -1.934769    0.218381   -0.751937
N                 0.072474   -1.852198    0.207373
N                 1.345190   -0.462983   -3.275231
N                 2.154693    0.044406   -0.004057
C                -1.528378    2.439413   -0.090639
C                -2.466209    1.407666   -0.405806
C                -2.737174   -0.955345   -1.049895
C                -2.348918   -2.185481   -0.205744
C                -0.931773   -2.728890   -0.421769
C                 1.470113   -2.313813    0.096280
C                 2.375370   -1.238548    0.700270
C                 2.595629    1.240101    0.750764
C                 2.230655    2.538396    0.014224
C                 0.803987    3.051949    0.253182
C                -1.913856    3.818447    0.378148
C                -3.962971    1.605208   -0.364828
H                -3.809877   -0.779484   -0.905165
H                -2.599677   -1.225525   -2.109852
H                -2.484884   -1.953491    0.860993
H                -3.054600   -2.988763   -0.453561
H                -0.857038   -3.746210   -0.007976
H                -0.701600   -2.783369   -1.491031
H                 1.625915   -3.275137    0.605837
H                 1.692193   -2.444343   -0.969029
H                 2.102727   -1.089890    1.751895
H                 3.427776   -1.546871    0.659832
H                 2.101642    1.211700    1.729853
H                 3.680289    1.192136    0.923601
H                 2.918994    3.323645    0.349624
H                 2.400661    2.399284   -1.061882
H                 0.685504    3.249446    1.332874
H                 0.706060    4.029294   -0.245836
H                -2.992158    3.966664    0.450830
H                -1.477905    4.024303    1.366432
H                -1.510936    4.584122   -0.301250
H                -4.414497    1.334980   -1.329416
H                -4.426343    0.955052    0.391316
H                -4.249783    2.633561   -0.141483
H                -0.154295   -1.784668    1.201257
H                 2.673668    0.024669   -0.883035
45
[Co(DIM)(NO3)] AF-singlet
C                 2.766823   -1.452047   -0.591648
C                 3.271629   -0.608218   -1.615478
N                 1.542980   -1.114789   -0.131353
N                 2.525280    0.490978   -1.861468
C                 4.521180   -0.902241   -2.403663
H                 5.281916   -0.120521   -2.262194
H                 4.963316   -1.861274   -2.127751
H                 4.299747   -0.935581   -3.479052
C                 3.525382   -2.612777   -0.003538
H                 3.051120   -3.574041   -0.250364
H                 4.560355   -2.646460   -0.348987
H                 3.540621   -2.542554    1.092299
Co                 0.827491    0.479259   -0.951398
N                 0.336194    2.363438   -1.461833
N                -0.906635    0.497730    0.054750
C                -1.109012    2.551893   -1.189271
H                -1.376525    3.615361   -1.188089
H                -1.664141    2.045421   -1.985390
C                -1.394574    1.894116    0.150709
H                -2.463021    1.923135    0.397525
H                -0.834749    2.396677    0.947942
C                 2.791547    1.279703   -3.059106
H                 3.868945    1.344274   -3.251406
H                 2.341699    0.781368   -3.935241
C                 0.733209    2.801844   -2.816567
H                 0.219165    2.156893   -3.536692
H                 0.397290    3.835747   -2.975860
C                 0.963558   -1.890875    0.961391
H                 1.454017   -1.623682    1.912304
H                 1.144366   -2.963089    0.808538
C                -0.960210   -0.234331    1.336870
H                -0.289099    0.266452    2.044778
H                -1.982233   -0.185984    1.737404
C                -0.542272   -1.686959    1.119157
H                -0.868429   -2.280964    1.980998
H                -1.067544   -2.075675    0.236088
C                 2.246436    2.706214   -2.982002
H                 2.523404    3.220999   -3.909780
H                 2.730950    3.243313   -2.153589
H                 0.839376    2.962935   -0.801922
H                -1.542844    0.005675   -0.585035
O                -0.287967   -0.269054   -2.809714
N                -0.948183   -1.341650   -2.606385
O                -2.064987   -1.275816   -2.027450
O                -0.478283   -2.439662   -2.969635
48
[Co(DIM)(NO3)(H2O))]2+ triplet
Co                 0.004944    0.090880   -0.025394
O                -0.060059   -0.098183   -2.154173
O                 0.595957   -0.517191   -4.176375
O                 2.088382   -0.093049   -2.651941
N                -0.213332    2.046601   -0.003918
N                -1.945427    0.151426   -0.326348
N                 0.164510   -1.893771    0.192588
N                 0.898727   -0.241101   -3.011905
N                 1.979619    0.063777    0.164641
C                -1.443353    2.432385   -0.108783
C                -2.414865    1.350666   -0.437024
C                -2.753140   -1.020247   -0.699064
C                -2.236151   -2.333130   -0.120489
C                -0.823222   -2.707413   -0.551213
C                 1.580355   -2.294024   -0.030218
C                 2.421344   -1.257506    0.682847
C                 2.590252    1.218711    0.855798
C                 2.245297    2.511811    0.127314
C                 0.826920    3.009354    0.378345
C                -1.883251    3.843499    0.095474
C                -3.795903    1.709173   -0.873974
H                -3.779662   -0.866340   -0.356153
H                -2.757212   -1.069405   -1.794865
H                -2.288342   -2.307236    0.976213
H                -2.921021   -3.115497   -0.461976
H                -0.624248   -3.759837   -0.317345
H                -0.659133   -2.542237   -1.619252
H                 1.744059   -3.303682    0.358164
H                 1.768087   -2.279170   -1.106701
H                 2.244126   -1.277526    1.762835
H                 3.490987   -1.385495    0.489066
H                 2.238515    1.224993    1.892590
H                 3.675624    1.062680    0.854038
H                 2.922300    3.298018    0.475172
H                 2.416188    2.380732   -0.948966
H                 0.688033    3.226653    1.445565
H                 0.664055    3.937502   -0.178239
H                -2.969805    3.921095    0.147046
H                -1.442469    4.235444    1.019210
H                -1.517745    4.465274   -0.733666
H                -4.270271    0.905404   -1.437638
H                -4.406687    1.937648    0.010895
H                -3.760096    2.612717   -1.491209
H                -0.032204   -2.018185    1.192104
H                 2.231602    0.106943   -0.838644
O                -0.299962    0.246707    2.142929
H                -1.091138   -0.269040    2.388413
H                 0.428850   -0.161765    2.646399
48
[Co(DIM)(NO3)(H2O)]2+ singlet
Co                 0.075213   -0.116827   -0.112826
N                -1.011587   -0.299368    1.505916
N                -0.189381    1.786236    0.222351
N                 1.359964    0.101753   -1.606341
N                 0.184812   -2.053986   -0.528080
C                -1.285687    0.830753    2.063022
C                -0.953778    2.025943    1.232141
C                 0.107686    2.851759   -0.741106
C                 1.325753    2.569032   -1.610584
C                 1.204209    1.308256   -2.454015
C                 1.394645   -1.155473   -2.400235
C                 1.359824   -2.297924   -1.406942
C                 0.084629   -3.008437    0.600083
C                -1.224981   -2.793937    1.345248
C                -1.233374   -1.559463    2.235519
C                -1.873999    1.007011    3.423708
C                -1.535963    3.367258    1.536557
H                 2.263673    0.185392   -1.129736
H                -0.652131   -2.188137   -1.104207
H                 0.256498    3.791457   -0.201167
H                -0.787071    2.962724   -1.369753
H                 2.229487    2.512837   -0.989832
H                 1.443414    3.425457   -2.282234
H                 1.990926    1.281128   -3.216752
H                 0.230370    1.245065   -2.946618
H                 2.294631   -1.176617   -3.021821
H                 0.509658   -1.168556   -3.041657
H                 2.257339   -2.304249   -0.781014
H                 1.259950   -3.269930   -1.899116
H                 0.951577   -2.859969    1.251861
H                 0.130534   -4.021918    0.185504
H                -1.402199   -3.655444    1.996883
H                -2.053457   -2.749911    0.626189
H                -0.438747   -1.640753    2.988769
H                -2.192440   -1.497934    2.757154
H                -1.493727    1.927896    3.875882
H                -1.643310    0.162499    4.075420
H                -2.966005    1.100798    3.338939
H                -2.032922    3.752130    0.638110
H                -0.739738    4.073921    1.804275
H                -2.258316    3.316519    2.351767
O                -3.120811    0.300289   -2.484094
O                -1.275718   -0.114747   -1.459469
O                -2.919981    0.951378   -0.415381
N                -2.488497    0.407736   -1.431460
O                 1.654496   -0.121684    1.082613
H                 2.156801   -0.959853    1.099785
H                 1.407097    0.035163    2.015348
48
[Co(DIM)(NO3)(H2O))]2+ quintet
Co                 0.752763    0.009587    0.272382
N                -0.758613   -0.258629    1.712120
N                -0.023838    1.892262    0.346581
N                 1.509665    0.117981   -1.734446
N                 0.032901   -1.937318   -0.542233
C                -1.379574    0.833734    1.990653
C                -1.058427    2.018339    1.102794
C                 0.357886    2.955447   -0.586662
C                 1.581974    2.595860   -1.425493
C                 1.351987    1.437792   -2.398181
C                 1.026434   -1.017309   -2.556866
C                 0.945840   -2.235490   -1.661081
C                 0.016060   -2.942294    0.530799
C                -1.089364   -2.699853    1.551013
C                -0.846835   -1.502141    2.469986
C                -2.348749    1.057178    3.105202
C                -1.890178    3.257544    1.126103
H                 2.509859   -0.023693   -1.559750
H                -0.924383   -1.707101   -0.864175
H                 0.551100    3.866633   -0.007814
H                -0.497835    3.154762   -1.243680
H                 2.439468    2.374039   -0.775294
H                 1.840514    3.485985   -2.008651
H                 2.066727    1.486913   -3.228190
H                 0.341819    1.481000   -2.811734
H                 1.696629   -1.195447   -3.404396
H                 0.032674   -0.758007   -2.926709
H                 1.922809   -2.492961   -1.239430
H                 0.556724   -3.105135   -2.206338
H                 1.007642   -2.956992    0.997539
H                -0.139191   -3.917726    0.045502
H                -1.152684   -3.588408    2.187270
H                -2.049042   -2.582165    1.037044
H                 0.115644   -1.624376    2.983574
H                -1.635764   -1.463846    3.223202
H                -2.093793    1.991148    3.619314
H                -2.363628    0.240843    3.826496
H                -3.352074    1.182249    2.677459
H                -2.234561    3.467839    0.106550
H                -1.270637    4.106707    1.444776
H                -2.752853    3.169563    1.784926
O                -1.564793    0.548988   -1.568593
O                -2.722126   -1.175626   -0.905359
O                -3.279157    0.832849   -0.249606
N                -2.530673    0.076454   -0.912886
O                 2.365146   -0.385374    1.460176
H                 3.116236   -0.602498    0.871742
H                 2.179638   -1.204037    1.962968
48
[Co(DIM)(NO3)(H2O)]+ doublet
Co                 0.008730    0.008363    0.130875
O                 0.209043   -0.401633   -2.178688
O                -0.785343    1.268787   -3.177375
O                 1.376272    1.307452   -2.874569
N                -0.149662    1.950548    0.021104
N                -1.904594    0.104450   -0.280213
N                 0.134617   -1.972563    0.355826
N                 0.267026    0.736784   -2.757134
N                 1.996904   -0.025171    0.144679
C                -1.325128    2.371714   -0.312341
C                -2.289147    1.284505   -0.642511
C                -2.753888   -1.051412   -0.583827
C                -2.296215   -2.325317    0.119341
C                -0.905561   -2.798672   -0.296194
C                 1.516533   -2.389023    0.003503
C                 2.453145   -1.358757    0.610079
C                 2.679771    1.090040    0.835354
C                 2.305881    2.422268    0.195050
C                 0.879700    2.892554    0.475912
C                -1.754249    3.808700   -0.328746
C                -3.576664    1.577942   -1.346711
H                -3.787713   -0.824634   -0.300593
H                -2.735144   -1.203524   -1.672000
H                -2.324297   -2.183386    1.208864
H                -3.020099   -3.109966   -0.125910
H                -0.756492   -3.847522   -0.010267
H                -0.771014   -2.711191   -1.378703
H                 1.726703   -3.398379    0.374970
H                 1.595504   -2.383698   -1.087268
H                 2.380200   -1.372337    1.703657
H                 3.496254   -1.535912    0.324817
H                 2.384268    1.059965    1.889779
H                 3.765083    0.937107    0.774999
H                 2.977589    3.194353    0.586152
H                 2.466643    2.362071   -0.887835
H                 0.742580    3.011584    1.559724
H                 0.733021    3.870672    0.009603
H                -2.843219    3.890574   -0.324208
H                -1.354788    4.337043    0.542391
H                -1.373400    4.306387   -1.231048
H                -3.803475    0.784655   -2.065253
H                -4.403538    1.627748   -0.624485
H                -3.522459    2.532862   -1.874102
H                 0.032902   -2.120654    1.363708
H                 2.221607    0.048227   -0.852610
O                -0.163953    0.159965    2.434826
H                -0.871721   -0.482353    2.621379
H                 0.641822   -0.272152    2.768176
48
[Co(DIM)(NO3)(H2O)]+ quartet
Co                 0.049332    0.073185   -0.135657
O                 0.074719   -0.243943   -2.311015
O                 0.998276   -1.816145   -3.507038
O                 2.176540   -0.083030   -2.906257
N                -0.236143    2.126053   -0.102423
N                -2.002943    0.199451   -0.422709
N                 0.187079   -2.009896    0.266984
N                 1.102001   -0.723449   -2.920385
N                 2.143874    0.011696    0.088146
C                -1.473575    2.480089   -0.107325
C                -2.461516    1.399058   -0.484374
C                -2.759751   -0.996581   -0.797592
C                -2.247022   -2.269157   -0.099532
C                -0.840004   -2.770579   -0.475527
C                 1.601018   -2.382970    0.044271
C                 2.480281   -1.300506    0.684286
C                 2.632427    1.197688    0.825007
C                 2.232834    2.496600    0.100805
C                 0.816673    3.031077    0.358503
C                -1.941420    3.854929    0.263160
C                -3.849602    1.799595   -0.884039
H                -3.822744   -0.874165   -0.563787
H                -2.666532   -1.115393   -1.885449
H                -2.293516   -2.124185    0.989800
H                -2.962381   -3.061768   -0.346552
H                -0.759013   -3.841197   -0.240858
H                -0.646414   -2.637334   -1.544479
H                 1.834575   -3.365743    0.473667
H                 1.774270   -2.433165   -1.035750
H                 2.262996   -1.243276    1.757706
H                 3.543503   -1.541442    0.559243
H                 2.202253    1.165319    1.833474
H                 3.725982    1.153341    0.922793
H                 2.922052    3.285440    0.422903
H                 2.384349    2.361878   -0.978940
H                 0.670977    3.194295    1.436313
H                 0.706198    4.008072   -0.129376
H                -3.029394    3.928067    0.297825
H                -1.528471    4.122854    1.244255
H                -1.555745    4.586866   -0.459460
H                -4.369412    0.994735   -1.407013
H                -4.428296    2.076147    0.007818
H                -3.810088    2.683055   -1.531210
H                -0.005505   -2.128998    1.263036
H                 2.527344    0.045612   -0.860032
O                -0.389693    0.245791    2.105557
H                -1.107893   -0.402922    2.221063
H                 0.376346   -0.157433    2.552495
48
[Co(DIM)(NO3)(H2O)] triplet
Co                -0.028007    0.043008    0.072736
O                 0.191890   -0.505442   -2.313230
O                -0.069167    1.323406   -3.475971
O                 1.926464    0.716800   -2.830883
N                -0.163459    1.962744   -0.108467
N                -1.947019    0.113168   -0.184665
N                 0.109106   -1.957472    0.337236
N                 0.682161    0.516764   -2.882697
N                 1.984918    0.001659    0.116731
C                -1.427392    2.388620   -0.329944
C                -2.381234    1.355900   -0.507946
C                -2.753560   -1.031373   -0.591172
C                -2.312408   -2.342812    0.059208
C                -0.907862   -2.796081   -0.329586
C                 1.498328   -2.367293    0.016797
C                 2.427007   -1.321210    0.613013
C                 2.653518    1.126040    0.801047
C                 2.270440    2.452841    0.149952
C                 0.829253    2.897661    0.405965
C                -1.767720    3.857484   -0.328560
C                -3.770187    1.571379   -1.051189
H                -3.809453   -0.866191   -0.338888
H                -2.710449   -1.156252   -1.687635
H                -2.373896   -2.256140    1.154132
H                -3.020911   -3.122525   -0.245014
H                -0.751855   -3.847367   -0.050346
H                -0.758485   -2.702890   -1.410159
H                 1.716002   -3.369386    0.406414
H                 1.593215   -2.380393   -1.072894
H                 2.341987   -1.317681    1.706378
H                 3.474523   -1.514855    0.350027
H                 2.347882    1.105362    1.853654
H                 3.742871    0.984052    0.758073
H                 2.935661    3.231586    0.542293
H                 2.445464    2.382603   -0.931699
H                 0.692938    3.026245    1.494842
H                 0.700787    3.889669   -0.044229
H                -2.831848    4.034733   -0.496163
H                -1.503129    4.314177    0.635444
H                -1.204915    4.402861   -1.100125
H                -3.922327    0.970891   -1.959106
H                -4.540344    1.253572   -0.333134
H                -3.956817    2.615381   -1.310057
H                -0.014289   -2.094962    1.343765
H                 2.233662    0.060957   -0.877338
O                -0.095706    0.221205    2.482260
H                -0.890184   -0.332451    2.576770
H                 0.634585   -0.358925    2.756533
47
[Co(DIM)(NO3)(OH)]+ triplet
Co                -0.058673   -0.052234    0.372562
O                 0.069857   -0.310830   -2.026984
O                -0.647411    1.505636   -3.006799
O                 1.490008    1.215105   -2.673925
N                -0.256025    1.873299    0.272550
N                -1.963373    0.029049   -0.263576
N                 0.171111   -2.015751    0.356309
N                 0.305151    0.816757   -2.584155
N                 1.971405    0.016723    0.078705
C                -1.330058    2.290008   -0.313228
C                -2.318872    1.211458   -0.635157
C                -2.800113   -1.144081   -0.530325
C                -2.276606   -2.404266    0.151055
C                -0.883670   -2.816328   -0.313871
C                 1.535108   -2.348830   -0.141838
C                 2.491202   -1.327133    0.436240
C                 2.694056    1.105523    0.771022
C                 2.165457    2.473583    0.358222
C                 0.751203    2.758700    0.861922
C                -1.663347    3.711707   -0.633623
C                -3.592141    1.567825   -1.326734
H                -3.818676   -0.941374   -0.184150
H                -2.834599   -1.294098   -1.616371
H                -2.284649   -2.279230    1.241306
H                -2.974011   -3.212897   -0.090670
H                -0.695750   -3.870167   -0.078122
H                -0.771490   -2.675204   -1.392423
H                 1.797165   -3.369467    0.155104
H                 1.511366   -2.281744   -1.231664
H                 2.513971   -1.392699    1.528405
H                 3.506978   -1.459449    0.048096
H                 2.569324    0.950833    1.847436
H                 3.760596    1.022255    0.526858
H                 2.820129    3.236261    0.793207
H                 2.198889    2.580602   -0.731675
H                 0.712691    2.579003    1.943707
H                 0.494806    3.804566    0.690671
H                -2.252764    3.752169   -1.552842
H                -2.272819    4.136424    0.175897
H                -0.768620    4.322953   -0.759911
H                -4.295309    0.735747   -1.359418
H                -4.059980    2.425853   -0.831051
H                -3.352289    1.871654   -2.354211
H                 0.138472   -2.238595    1.355844
H                 2.086317    0.156586   -0.931589
O                -0.132891   -0.127324    2.232796
H                -0.325074    0.754502    2.596304
47
[Co(DIM)(NO3)(OH)]+ singlet
Co                 0.258504   -0.042088    0.068403
N                -0.779714   -0.209437    1.728718
N                 0.059797    1.859614    0.442719
N                 1.472117    0.193638   -1.476195
N                 0.299733   -1.963737   -0.384795
C                -0.952933    0.915778    2.333906
C                -0.604698    2.115268    1.518106
C                 0.312936    2.941907   -0.518983
C                 1.399855    2.663513   -1.552972
C                 1.225462    1.372034   -2.338543
C                 1.511111   -1.073822   -2.249369
C                 1.481807   -2.208517   -1.244686
C                 0.150299   -2.948981    0.706255
C                -1.128247   -2.677712    1.489211
C                -1.040233   -1.477692    2.424535
C                -1.453613    1.084316    3.733460
C                -1.068347    3.483415    1.910981
H                 2.388928    0.324731   -1.041185
H                -0.537266   -2.024583   -0.972176
H                 0.570086    3.854334    0.027742
H                -0.642201    3.121495   -1.031046
H                 2.385783    2.672446   -1.080180
H                 1.369994    3.499103   -2.260920
H                 1.942727    1.341459   -3.167967
H                 0.214542    1.279090   -2.741235
H                 2.402469   -1.103811   -2.883793
H                 0.618738   -1.102888   -2.881984
H                 2.369243   -2.193703   -0.605523
H                 1.402863   -3.185349   -1.733503
H                 1.032790   -2.882168    1.348642
H                 0.117911   -3.949530    0.258476
H                -1.346349   -3.550419    2.113885
H                -1.967089   -2.556291    0.791759
H                -0.225208   -1.630039    3.143806
H                -1.973944   -1.390424    2.987418
H                -0.952186    1.936353    4.203574
H                -1.280881    0.189464    4.333713
H                -2.531243    1.298799    3.719000
H                -1.597737    3.945754    1.069499
H                -0.205069    4.119925    2.146642
H                -1.732013    3.451614    2.775779
O                -1.238286    0.069550   -1.036729
H                -1.896116    0.571537   -0.527530
O                 1.782487   -0.434969    1.267207
N                 2.737907    0.394338    1.577651
O                 2.912627    1.418531    0.900144
O                 3.445823    0.092240    2.546377
3
Nitrite
N                 0.000000   -0.008826    0.073063
O                 0.000000   -0.577024    1.209159
O                 0.000000   -0.800607   -0.918902
1
Bromide
Br                 0.000000    0.000000    0.000000
4
Nitrate
N                -1.396402   -0.467036    0.000000
O                -1.396394    0.163249    1.092578
O                -1.396417   -1.728378    0.000000
O                -1.396394    0.163249   -1.092578
3
Water
O                -0.807747   -0.634593    0.000000
H                 0.161421   -0.578287    0.000000
H                -1.078145    0.297732    0.000000
2
Hydroxide
H                 0.006944    0.000000    0.000000
O                -0.966944    0.000000    0.000000
5
Bicarbonate
C                 1.035269   -0.498397   -0.061637
O                -0.324891   -0.758131   -0.319072
H                -0.712499    0.089376   -0.598621
O                 1.418585    0.687531   -0.226328
O                 1.685967   -1.506072    0.300725
7
Dihydrogen phosphate
P                 0.263082   -0.960707    0.007008
O                 0.887826    0.080693   -1.114544
H                 0.373741    0.907325   -1.125746
O                -1.233329   -0.759150    0.089830
O                 0.876223   -2.305400   -0.288570
O                 0.956863   -0.442038    1.415159
H                 0.432857    0.283139    1.798193
5
Sulfate
S                 0.286583   -0.745930   -0.000005
O                 0.792565   -0.029489   -1.239409
O                -1.232695   -0.747604    0.000008
O                 0.790560   -2.178303    0.000004
O                 0.792554   -0.029497    1.239403
8
Triflate
O                -0.084824   -0.410488   -2.776638
O                -2.374730   -0.894398   -1.892549
O                -2.079228    0.713020   -3.787328
S                -1.544654   -0.453788   -3.041432
C                -1.715697   -1.847128   -4.253054
F                -3.002006   -2.022184   -4.594689
F                -1.260256   -2.993211   -3.722525
F                -1.014182   -1.589502   -5.368360
46
[Co(DIM)(HCO3)]2+ singlet
C                 2.804496   -1.415293   -0.442138
C                 3.286789   -0.577970   -1.585639
N                 1.589813   -1.181343   -0.068434
N                 2.519781    0.412435   -1.891190
C                 4.522318   -0.940788   -2.344881
H                 5.251049   -0.122002   -2.286341
H                 4.979069   -1.854432   -1.964807
H                 4.267253   -1.077672   -3.403010
C                 3.708864   -2.441869    0.149996
H                 3.781878   -3.296710   -0.537279
H                 4.715516   -2.020993    0.252737
H                 3.359491   -2.792047    1.121350
Co                 0.811484    0.422436   -0.905632
N                 0.277326    2.217357   -1.508305
N                -0.872505    0.447297    0.112764
C                -1.151973    2.451932   -1.162123
H                -1.367344    3.523971   -1.186577
H                -1.761352    1.935590   -1.908613
C                -1.351205    1.849876    0.212663
H                -2.400915    1.860869    0.522210
H                -0.746560    2.370628    0.962468
C                 2.763617    1.194439   -3.109917
H                 3.840521    1.297225   -3.267308
H                 2.355127    0.603440   -3.939744
C                 0.615705    2.577981   -2.905725
H                 0.116488    1.858301   -3.560621
H                 0.210671    3.578022   -3.097750
C                 0.982573   -1.969372    1.019209
H                 1.487222   -1.689361    1.951959
H                 1.179552   -3.028429    0.830027
C                -0.891384   -0.287789    1.396973
H                -0.200765    0.202120    2.091459
H                -1.907242   -0.213619    1.802172
C                -0.516315   -1.745850    1.157622
H                -0.849948   -2.344678    2.010873
H                -1.041279   -2.116027    0.267662
C                 2.125575    2.578556   -3.096714
H                 2.351438    3.041369   -4.062634
H                 2.589470    3.201582   -2.320512
H                 0.838753    2.818128   -0.889532
H                -1.508463   -0.046905   -0.538159
O                 0.166109   -0.467391   -2.444891
O                -2.060802   -0.790115   -2.061943
C                -1.039349   -0.831657   -2.758875
O                -1.066583   -1.308796   -4.027782
H                -1.983999   -1.579991   -4.220912
46
[Co(DIM)(HCO3)]2+ triplet
C                 2.857267   -1.414196   -0.425156
C                 3.296475   -0.621549   -1.611424
N                 1.655139   -1.161728   -0.018294
N                 2.512356    0.354104   -1.930118
C                 4.516689   -0.997304   -2.387301
H                 5.269311   -0.201876   -2.303444
H                 4.946099   -1.933958   -2.031339
H                 4.257803   -1.096692   -3.447653
C                 3.771149   -2.424649    0.178418
H                 3.749126   -3.340191   -0.430199
H                 4.797704   -2.043796    0.164651
H                 3.485137   -2.671162    1.201658
Co                 0.802378    0.371810   -0.941516
N                 0.288423    2.225059   -1.489368
N                -0.876982    0.440022    0.122594
C                -1.144715    2.451870   -1.149842
H                -1.362024    3.523851   -1.169990
H                -1.746265    1.937343   -1.903687
C                -1.354341    1.843802    0.218650
H                -2.406754    1.852207    0.519536
H                -0.755867    2.359018    0.976502
C                 2.727615    1.132246   -3.154509
H                 3.799880    1.201978   -3.354796
H                 2.261333    0.563014   -3.968892
C                 0.632964    2.588973   -2.884334
H                 0.101039    1.896675   -3.543600
H                 0.263254    3.606093   -3.059369
C                 1.062400   -1.911948    1.099970
H                 1.544107   -1.570004    2.024148
H                 1.292261   -2.972587    0.965332
C                -0.884850   -0.288619    1.409351
H                -0.229663    0.238181    2.110805
H                -1.911477   -0.253253    1.793006
C                -0.448149   -1.734805    1.203044
H                -0.778334   -2.327279    2.061799
H                -0.940860   -2.142052    0.310783
C                 2.139802    2.538706   -3.096376
H                 2.366307    3.015867   -4.054993
H                 2.639129    3.124443   -2.313540
H                 0.853991    2.809589   -0.860065
H                -1.500237   -0.061727   -0.542388
O                 0.082347   -0.620868   -2.526841
O                -2.143734   -0.732396   -2.092016
C                -1.153722   -0.811547   -2.840157
O                -1.301459   -1.145130   -4.151197
H                -2.252086   -1.293082   -4.313688
46
[Co(DIM)(HCO3)]2+ quintet
C                 2.815590   -1.313648   -0.472957
C                 3.355016   -0.446927   -1.588201
N                 1.534165   -1.318489   -0.329282
N                 2.454349    0.167504   -2.264047
C                 4.832111   -0.396041   -1.803390
H                 5.315647   -0.118559   -0.858379
H                 5.199865   -1.393931   -2.074267
H                 5.120807    0.318657   -2.573357
C                 3.727969   -2.129463    0.382657
H                 3.395520   -3.174912    0.379248
H                 4.765803   -2.076975    0.056753
H                 3.658440   -1.774042    1.420417
Co                 0.468196   -0.010578   -1.568335
N                 0.534267    2.117573   -1.556667
N                -0.914548    0.399554    0.022793
C                -0.767208    2.574692   -1.016967
H                -0.757420    3.661495   -0.878566
H                -1.540663    2.311021   -1.746098
C                -0.990228    1.847815    0.296911
H                -1.961392    2.106317    0.734344
H                -0.200089    2.099985    1.011925
C                 2.681481    0.977918   -3.458790
H                 3.707499    0.886733   -3.820335
H                 2.011218    0.573967   -4.227041
C                 0.873071    2.697324   -2.877103
H                 0.206525    2.244789   -3.618912
H                 0.674363    3.776022   -2.842602
C                 0.919561   -2.148187    0.712452
H                 1.416553   -1.936997    1.667547
H                 1.114501   -3.199878    0.467104
C                -0.894989   -0.455093    1.227409
H                -0.142227   -0.057455    1.916758
H                -1.874583   -0.383525    1.715967
C                -0.576369   -1.901427    0.850820
H                -0.944752   -2.566923    1.638199
H                -1.099957   -2.164969   -0.077638
C                 2.336418    2.450848   -3.222735
H                 2.564948    2.991148   -4.147289
H                 2.976636    2.859105   -2.430048
H                 1.267523    2.374854   -0.888241
H                -1.739799    0.125511   -0.535219
O                -0.653218   -0.692040   -2.870409
O                -2.707109   -0.766760   -1.902300
C                -1.918544   -1.049123   -2.801895
O                -2.259348   -1.777146   -3.881167
H                -3.205632   -2.007287   -3.804912
46
[Co(DIM)(HCO3)]2+ triplet bidentate
C                 2.854856   -1.216731   -0.295526
C                 3.237974   -0.559172   -1.585358
N                 1.636598   -1.002256    0.077445
N                 2.269275    0.069026   -2.162593
C                 4.635832   -0.710604   -2.081475
H                 4.825272   -0.185553   -3.016201
H                 5.320883   -0.332596   -1.311949
H                 4.853684   -1.778577   -2.210815
C                 3.796198   -2.100451    0.452943
H                 3.481612   -3.145884    0.321522
H                 4.822411   -1.997422    0.100817
H                 3.748344   -1.875111    1.523836
Co                 0.615586    0.171969   -1.148324
N                 0.542572    2.196506   -1.403094
N                -0.991860    0.403382    0.002572
C                -0.836294    2.612294   -1.024702
H                -0.868107    3.695749   -0.870427
H                -1.497464    2.345033   -1.851717
C                -1.202598    1.866556    0.236197
H                -2.241416    2.044144    0.530478
H                -0.540675    2.163046    1.054997
C                 2.374001    0.794519   -3.427215
H                 3.291718    0.530026   -3.951827
H                 1.521648    0.485715   -4.040440
C                 0.939747    2.768690   -2.714595
H                 0.178670    2.466334   -3.437155
H                 0.918837    3.860497   -2.618043
C                 1.066005   -1.695929    1.237139
H                 1.398636   -1.171919    2.142661
H                 1.464777   -2.714512    1.269185
C                -1.092147   -0.363844    1.278350
H                -0.592959    0.222981    2.054941
H                -2.156196   -0.437320    1.525574
C                -0.459389   -1.744786    1.193097
H                -0.786131   -2.317573    2.067089
H                -0.801790   -2.272703    0.297583
C                 2.314726    2.303259   -3.169656
H                 2.543565    2.812550   -4.111712
H                 3.083627    2.584179   -2.439462
H                 1.192809    2.547921   -0.690201
H                -1.736454    0.074196   -0.618980
O                -0.689662    0.182872   -2.883229
O                -0.035928   -1.716808   -1.986014
C                -0.676219   -1.086128   -2.879007
O                -1.330345   -1.797452   -3.804904
H                -1.768603   -1.183945   -4.425876
46
[Co(DIM)(HCO3)] singlet
C                 2.918804   -1.407106   -0.444610
C                 3.370290   -0.619617   -1.521980
N                 1.671934   -1.069951   -0.021619
N                 2.531416    0.389914   -1.838256
C                 4.648536   -0.869426   -2.278921
H                 5.338123   -0.016114   -2.204690
H                 5.167635   -1.757757   -1.913988
H                 4.444479   -1.018553   -3.347831
C                 3.734260   -2.468691    0.245234
H                 3.327881   -3.478266    0.084235
H                 4.771489   -2.465607   -0.096689
H                 3.742822   -2.304037    1.331451
Co                 0.834151    0.277733   -1.005520
N                 0.309811    2.172979   -1.514982
N                -0.873570    0.337246    0.073655
C                -1.128371    2.354492   -1.218409
H                -1.406225    3.415782   -1.235842
H                -1.698644    1.826912   -1.989416
C                -1.377720    1.726614    0.140918
H                -2.442144    1.749129    0.408238
H                -0.811301    2.260660    0.913256
C                 2.756679    1.124426   -3.081744
H                 3.827417    1.204539   -3.297643
H                 2.301917    0.562997   -3.914689
C                 0.668250    2.607391   -2.879552
H                 0.150523    1.944440   -3.579147
H                 0.311435    3.634426   -3.041624
C                 1.116037   -1.864813    1.080575
H                 1.578265   -1.540865    2.025464
H                 1.375118   -2.923183    0.953051
C                -0.911977   -0.343455    1.378227
H                -0.285883    0.218713    2.082013
H                -1.942407   -0.343001    1.761616
C                -0.399660   -1.768926    1.217253
H                -0.690470   -2.360069    2.093644
H                -0.885055   -2.221636    0.341083
C                 2.177916    2.539754   -3.074860
H                 2.423283    3.006766   -4.036396
H                 2.667282    3.135135   -2.290605
H                 0.822709    2.776059   -0.867971
H                -1.512200   -0.171908   -0.554418
O                -0.105220   -0.438032   -2.741801
O                -2.253494   -0.865822   -2.134121
C                -1.323086   -0.712502   -2.957761
O                -1.607864   -0.854673   -4.306187
H                -2.553202   -1.079642   -4.374483
46
[Co(DIM)(HCO3)] AF-singlet
C                 2.918862   -1.428685   -0.444736
C                 3.383596   -0.608729   -1.505462
N                 1.669374   -1.146018   -0.015363
N                 2.576662    0.432285   -1.813112
C                 4.654265   -0.869797   -2.272137
H                 5.354440   -0.025092   -2.194788
H                 5.166626   -1.769130   -1.925440
H                 4.439303   -1.001615   -3.341706
C                 3.739864   -2.506428    0.214491
H                 3.321791   -3.506958    0.029878
H                 4.776688   -2.503277   -0.127216
H                 3.746671   -2.366413    1.304028
Co                 0.859531    0.350847   -0.935835
N                 0.288332    2.197380   -1.522040
N                -0.866921    0.348617    0.088548
C                -1.155306    2.350737   -1.225239
H                -1.456407    3.405200   -1.253803
H                -1.714399    1.800777   -1.988026
C                -1.393794    1.731272    0.143040
H                -2.458567    1.740221    0.409599
H                -0.835634    2.280982    0.910521
C                 2.791894    1.153218   -3.062935
H                 3.862988    1.272748   -3.265764
H                 2.373889    0.568960   -3.900831
C                 0.644473    2.574519   -2.905209
H                 0.153860    1.860505   -3.573917
H                 0.257149    3.580187   -3.121401
C                 1.122523   -1.896817    1.109764
H                 1.582328   -1.553022    2.051796
H                 1.367413   -2.963613    1.018522
C                -0.896954   -0.337222    1.392812
H                -0.264720    0.224043    2.092090
H                -1.924721   -0.332081    1.783021
C                -0.395096   -1.771594    1.241216
H                -0.700172   -2.347593    2.122954
H                -0.885552   -2.226472    0.368950
C                 2.159753    2.547123   -3.086037
H                 2.397638    3.004398   -4.054083
H                 2.620926    3.175541   -2.310077
H                 0.784751    2.843760   -0.903077
H                -1.485518   -0.170523   -0.552406
O                -0.081010   -0.559853   -2.726434
O                -2.273765   -0.768582   -2.172986
C                -1.309323   -0.710441   -2.973875
O                -1.587464   -0.824329   -4.330787
H                -2.550298   -0.946580   -4.412350
46
[Co(DIM)(HCO3)] triplet
C                 2.919037   -1.458040   -0.467140
C                 3.379397   -0.642733   -1.531716
N                 1.647769   -1.216412   -0.069514
N                 2.579339    0.406120   -1.834863
C                 4.632204   -0.924045   -2.320405
H                 5.336826   -0.080522   -2.279982
H                 5.149287   -1.817819   -1.965856
H                 4.391171   -1.079617   -3.381535
C                 3.761193   -2.498405    0.224391
H                 3.352256   -3.510331    0.086092
H                 4.793733   -2.496523   -0.130413
H                 3.780661   -2.314873    1.307618
Co                 0.884973    0.361835   -0.900920
N                 0.286739    2.189634   -1.529503
N                -0.845935    0.348096    0.111156
C                -1.155551    2.339263   -1.220692
H                -1.460588    3.392388   -1.252399
H                -1.720766    1.785810   -1.976083
C                -1.382583    1.728073    0.153601
H                -2.445887    1.731772    0.425379
H                -0.824749    2.288177    0.913767
C                 2.771609    1.109615   -3.097619
H                 3.839572    1.225916   -3.319463
H                 2.340013    0.518053   -3.923455
C                 0.626973    2.536765   -2.925221
H                 0.127002    1.809341   -3.571823
H                 0.237343    3.537860   -3.157720
C                 1.147602   -1.879916    1.128208
H                 1.628699   -1.461614    2.030263
H                 1.405778   -2.947239    1.109207
C                -0.874286   -0.325975    1.422609
H                -0.244892    0.246067    2.115813
H                -1.902238   -0.319098    1.811991
C                -0.367029   -1.760770    1.294086
H                -0.647594   -2.311072    2.200160
H                -0.875327   -2.243299    0.447369
C                 2.140375    2.504069   -3.125069
H                 2.365853    2.951912   -4.100468
H                 2.612979    3.139096   -2.361363
H                 0.784007    2.855510   -0.931118
H                -1.456264   -0.184003   -0.527756
O                -0.077933   -0.611002   -2.748701
O                -2.254248   -0.813550   -2.137961
C                -1.318316   -0.667021   -2.963254
O                -1.658797   -0.538396   -4.306172
H                -2.629443   -0.600643   -4.359368
46
[Co(DIM)(HCO3)] AF-triplet
C                 3.001690   -1.360184   -0.390596
C                 3.428796   -0.639470   -1.555789
N                 1.684759   -1.293126   -0.105978
N                 2.445437   -0.077084   -2.273778
C                 4.877551   -0.481153   -1.949346
H                 5.148989    0.582633   -1.994713
H                 5.560311   -0.965604   -1.250386
H                 5.063938   -0.897387   -2.949321
C                 3.924510   -2.162186    0.489848
H                 3.596318   -3.210470    0.536120
H                 4.960210   -2.154878    0.147253
H                 3.902599   -1.786443    1.523242
Co                 0.625982   -0.158027   -1.381851
N                 0.383920    1.987370   -1.565081
N                -1.032648    0.156537    0.012482
C                -1.015864    2.287177   -1.210982
H                -1.191474    3.369634   -1.132142
H                -1.656601    1.898172   -2.008272
C                -1.330599    1.599181    0.114854
H                -2.373768    1.785125    0.406829
H                -0.682056    2.019419    0.893530
C                 2.702037    0.790799   -3.414056
H                 3.754134    0.788570   -3.722282
H                 2.116742    0.420381   -4.268814
C                 0.781366    2.466575   -2.903496
H                 0.180438    1.917864   -3.638588
H                 0.542892    3.536383   -3.004637
C                 1.174908   -1.996947    1.063280
H                 1.610642   -1.572887    1.983582
H                 1.473487   -3.056540    1.045503
C                -0.910584   -0.509858    1.321191
H                -0.232176    0.089737    1.941724
H                -1.886148   -0.532370    1.830477
C                -0.351007   -1.928586    1.175044
H                -0.642375   -2.512917    2.056705
H                -0.812003   -2.410593    0.301011
C                 2.276013    2.249837   -3.161675
H                 2.548986    2.832886   -4.050674
H                 2.849716    2.658916   -2.317515
H                 0.982899    2.448808   -0.878640
H                -1.794547   -0.282427   -0.512845
O                -0.675026   -0.695768   -2.943899
O                -2.818563   -0.598266   -2.204877
C                -1.921227   -0.457362   -3.059013
O                -2.264230    0.008134   -4.315296
H                -3.228407    0.148849   -4.313975
46
[Co(DIM)(HCO3)] quintet
C                 2.983421   -1.452573   -0.426738
C                 3.411703   -0.694974   -1.563182
N                 1.680427   -1.333905   -0.076111
N                 2.487591    0.119667   -2.108216
C                 4.800213   -0.791852   -2.147919
H                 5.350689    0.153984   -2.036145
H                 5.395919   -1.584380   -1.692175
H                 4.745180   -0.995773   -3.226059
C                 3.893343   -2.338354    0.384548
H                 3.574486   -3.389972    0.324337
H                 4.938190   -2.283165    0.074667
H                 3.843510   -2.062738    1.447464
Co                 0.669536    0.027189   -1.190272
N                 0.269464    2.119334   -1.560017
N                -1.030482    0.256718    0.101359
C                -1.139591    2.346267   -1.186161
H                -1.384125    3.416933   -1.143299
H                -1.772788    1.878549   -1.946499
C                -1.378742    1.690530    0.176896
H                -2.416606    1.844757    0.502586
H                -0.717138    2.153491    0.919528
C                 2.735456    0.946592   -3.274774
H                 3.805520    1.044759   -3.499258
H                 2.268722    0.480946   -4.160015
C                 0.648458    2.507880   -2.931639
H                 0.096803    1.860289   -3.622450
H                 0.347332    3.548427   -3.127726
C                 1.172745   -1.976692    1.123553
H                 1.641063   -1.548112    2.027483
H                 1.421861   -3.049916    1.134180
C                -0.879781   -0.406566    1.411551
H                -0.177675    0.189697    2.008447
H                -1.842485   -0.411692    1.944036
C                -0.350853   -1.841846    1.262736
H                -0.647646   -2.407981    2.154295
H                -0.843540   -2.316482    0.401851
C                 2.164543    2.372343   -3.138170
H                 2.423208    2.913649   -4.057177
H                 2.674703    2.885496   -2.309491
H                 0.851731    2.654253   -0.912677
H                -1.759532   -0.219236   -0.438244
O                -0.353212   -0.689642   -2.893715
O                -2.548137   -0.607702   -2.318322
C                -1.594506   -0.506111   -3.115228
O                -1.856982   -0.154286   -4.427337
H                -2.822029   -0.045347   -4.506343
51
[Co(DIM)(HCO3)2]+ singlet
C                 2.706265   -1.411054   -0.504886
C                 3.207053   -0.540145   -1.608326
N                 1.510700   -1.146777   -0.104284
N                 2.513802    0.526164   -1.813406
C                 4.408829   -0.935426   -2.408115
H                 5.294861   -0.398154   -2.042202
H                 4.596024   -2.008304   -2.323098
H                 4.266539   -0.676712   -3.461525
C                 3.576821   -2.471375    0.092528
H                 3.262421   -3.461007   -0.266921
H                 4.623954   -2.319359   -0.175813
H                 3.479406   -2.464539    1.182891
Co                 0.802356    0.540364   -0.834937
N                 0.185067    2.277283   -1.510534
N                -0.933525    0.458806    0.083192
C                -1.280258    2.366888   -1.310820
H                -1.609101    3.406627   -1.410626
H                -1.772492    1.754612   -2.072931
C                -1.538052    1.811480    0.077904
H                -2.606863    1.745042    0.306784
H                -1.040803    2.419840    0.839679
C                 2.857274    1.412100   -2.933738
H                 3.941170    1.564165   -2.946732
H                 2.582937    0.884411   -3.856671
C                 0.632996    2.672160   -2.860737
H                 0.254266    1.942239   -3.581758
H                 0.193843    3.651900   -3.085802
C                 0.959682   -1.865102    1.051981
H                 1.499324   -1.505555    1.938231
H                 1.175730   -2.932754    0.942421
C                -0.961252   -0.209127    1.399945
H                -0.303210    0.337757    2.081130
H                -1.988373   -0.156620    1.781282
C                -0.537801   -1.666762    1.244808
H                -0.816215   -2.212670    2.152307
H                -1.086205   -2.115545    0.407241
C                 2.155310    2.762878   -2.886633
H                 2.462056    3.312338   -3.782652
H                 2.497282    3.334535   -2.014855
H                 0.621452    2.933982   -0.841884
H                -1.490272   -0.123435   -0.564836
O                 0.178498   -0.321726   -2.442979
O                -1.906775   -1.120381   -1.983808
C                -0.902110   -0.966398   -2.699257
O                -0.856221   -1.519251   -3.947565
H                -1.701758   -1.984361   -4.088850
O                 2.372168    2.490574    2.396192
O                 1.517064    3.530258    0.577445
C                 1.795412    2.466802    1.158097
O                 1.618481    1.260522    0.757076
H                 2.485634    3.426984    2.644416
51
[Co(DIM)(HCO3)2]+ triplet
C                 2.781161   -1.425925   -0.445789
C                 3.251896   -0.601296   -1.594303
N                 1.584767   -1.159312   -0.039352
N                 2.531501    0.440493   -1.846461
C                 4.459516   -1.003023   -2.378299
H                 5.335703   -0.446596   -2.016398
H                 4.658336   -2.070907   -2.260886
H                 4.321779   -0.772621   -3.438339
C                 3.667531   -2.457445    0.173042
H                 3.396567   -3.453483   -0.204387
H                 4.714842   -2.267510   -0.071306
H                 3.542244   -2.460732    1.259738
Co                 0.835383    0.490633   -0.832002
N                 0.196352    2.239311   -1.516809
N                -0.929854    0.430020    0.081941
C                -1.267059    2.352432   -1.298987
H                -1.572504    3.400450   -1.385021
H                -1.777293    1.760408   -2.063622
C                -1.524756    1.789070    0.083865
H                -2.593442    1.724911    0.314272
H                -1.021000    2.385273    0.849894
C                 2.839739    1.299104   -2.996183
H                 3.923360    1.439289   -3.054088
H                 2.518054    0.758726   -3.895952
C                 0.636180    2.607667   -2.876833
H                 0.221588    1.880936   -3.581859
H                 0.218246    3.596893   -3.101752
C                 1.024721   -1.848046    1.128339
H                 1.523414   -1.436300    2.015663
H                 1.273941   -2.911794    1.065614
C                -0.962860   -0.246750    1.393050
H                -0.343695    0.325462    2.090127
H                -2.000940   -0.230021    1.747318
C                -0.486446   -1.690289    1.258957
H                -0.784475   -2.238688    2.158329
H                -0.988168   -2.160646    0.403388
C                 2.159344    2.662884   -2.937182
H                 2.453912    3.202258   -3.843018
H                 2.533609    3.231914   -2.076643
H                 0.657023    2.881998   -0.840160
H                -1.470806   -0.142249   -0.598005
O                 0.131165   -0.520960   -2.554730
O                -2.059826   -0.911148   -2.107562
C                -1.056767   -0.878122   -2.852354
O                -1.180387   -1.265282   -4.162340
H                -2.109564   -1.525660   -4.302310
O                 2.349286    2.743399    2.484920
O                 1.411769    3.593494    0.608452
C                 1.789552    2.584285    1.242358
O                 1.734936    1.363233    0.880614
H                 2.355814    3.698435    2.681420
51
[Co(DIM)(HCO3)2]+ quintet
C                 2.790723   -1.438806   -0.450905
C                 3.253039   -0.610437   -1.632002
N                 1.605059   -1.191801   -0.019426
N                 2.583982    0.462073   -1.862374
C                 4.425889   -1.086643   -2.429387
H                 5.355507   -0.767056   -1.937909
H                 4.434988   -2.180277   -2.472204
H                 4.406299   -0.679944   -3.442821
C                 3.727344   -2.459440    0.115173
H                 3.661474   -3.383077   -0.476786
H                 4.759495   -2.100394    0.050831
H                 3.484054   -2.689313    1.154504
Co                 0.786638    0.553729   -0.811478
N                 0.128319    2.411064   -1.489114
N                -1.088982    0.424190    0.091401
C                -1.340022    2.406963   -1.303653
H                -1.744116    3.423773   -1.374128
H                -1.782588    1.792581   -2.094293
C                -1.640375    1.798031    0.071037
H                -2.719808    1.787519    0.263073
H                -1.143677    2.375941    0.857272
C                 2.836293    1.346791   -3.002492
H                 3.915289    1.484170   -3.130762
H                 2.454581    0.844339   -3.900903
C                 0.632596    2.746875   -2.835784
H                 0.215576    2.027570   -3.547101
H                 0.277907    3.749422   -3.109066
C                 1.023348   -1.832959    1.163955
H                 1.483215   -1.370184    2.046981
H                 1.279832   -2.897380    1.173325
C                -1.056378   -0.262858    1.397310
H                -0.440101    0.330557    2.080001
H                -2.075861   -0.309323    1.802375
C                -0.502317   -1.688161    1.238512
H                -0.821791   -2.271327    2.109099
H                -0.957955   -2.152649    0.353787
C                 2.170648    2.721344   -2.852713
H                 2.507504    3.318407   -3.707192
H                 2.546582    3.214033   -1.945732
H                 0.532788    3.074728   -0.813145
H                -1.631557   -0.150811   -0.569515
O                 0.088319   -0.266121   -2.474850
O                -2.001314   -1.088919   -2.120343
C                -0.974206   -0.927477   -2.793769
O                -0.861027   -1.471268   -4.037676
H                -1.690278   -1.949224   -4.227353
O                 2.577804    2.571503    2.318280
O                 1.396456    3.651252    0.717471
C                 1.780770    2.584522    1.214779
O                 1.511409    1.384116    0.818817
H                 2.742019    3.498527    2.575263
48
[Co(DIM)(HCO3)(OH)]+ singlet
C                 2.783714   -1.445733   -0.496986
C                 3.245230   -0.611759   -1.645497
N                 1.605991   -1.153044   -0.060656
N                 2.534774    0.439468   -1.869586
C                 4.406719   -1.031767   -2.491389
H                 5.231664   -0.315041   -2.381504
H                 4.762903   -2.026775   -2.221232
H                 4.108157   -1.029692   -3.546468
C                 3.673795   -2.512824    0.058072
H                 3.533390   -3.445237   -0.506333
H                 4.721652   -2.215218   -0.044487
H                 3.457312   -2.705607    1.110718
Co                 0.868811    0.499843   -0.824721
N                 0.265256    2.247255   -1.507141
N                -0.853520    0.459098    0.131513
C                -1.177434    2.415308   -1.205697
H                -1.456673    3.472257   -1.265200
H                -1.743778    1.848392   -1.950160
C                -1.392161    1.837058    0.180958
H                -2.451999    1.820761    0.457754
H                -0.831585    2.401802    0.931563
C                 2.805579    1.248480   -3.063693
H                 3.887292    1.375159   -3.176530
H                 2.449878    0.667176   -3.925084
C                 0.619511    2.582850   -2.901885
H                 0.159611    1.834074   -3.553360
H                 0.194809    3.566326   -3.137936
C                 1.043369   -1.872128    1.090633
H                 1.548857   -1.494930    1.989344
H                 1.274993   -2.937044    0.996334
C                -0.894503   -0.243503    1.426719
H                -0.238947    0.280244    2.128426
H                -1.923010   -0.200552    1.806557
C                -0.462490   -1.693905    1.236933
H                -0.767810   -2.273952    2.114198
H                -0.978878   -2.116630    0.364943
C                 2.135248    2.617913   -3.058505
H                 2.376948    3.091599   -4.015852
H                 2.564549    3.247603   -2.267957
H                 0.783963    2.878164   -0.889659
H                -1.452393   -0.069610   -0.523798
O                 0.166210   -0.439723   -2.414537
O                -2.043994   -0.840009   -2.042149
C                -1.005327   -0.840076   -2.730686
O                -1.042823   -1.324840   -4.012900
H                -1.957069   -1.617065   -4.183469
O                 1.640158    1.453754    0.586465
H                 2.489277    1.015971    0.762044
48
[Co(DIM)(HCO3)(OH)]+ triplet
C                 2.827696   -1.516174   -0.453822
C                 3.258046   -0.659820   -1.606433
N                 1.619839   -1.311292   -0.064099
N                 2.542085    0.393103   -1.826880
C                 4.415480   -1.064775   -2.464954
H                 5.193661   -0.290732   -2.442851
H                 4.843754   -2.013534   -2.139130
H                 4.076981   -1.158464   -3.504697
C                 3.785248   -2.497584    0.145006
H                 3.784507   -3.424444   -0.445204
H                 4.802868   -2.093950    0.125161
H                 3.507560   -2.738397    1.173597
Co                 0.886892    0.500866   -0.795845
N                 0.206748    2.353207   -1.548350
N                -0.839842    0.462014    0.122590
C                -1.232442    2.434679   -1.229423
H                -1.595476    3.468778   -1.264168
H                -1.778918    1.840836   -1.968013
C                -1.403130    1.834699    0.162693
H                -2.457374    1.789924    0.457737
H                -0.846537    2.412361    0.906626
C                 2.763493    1.193861   -3.043188
H                 3.841040    1.308655   -3.198774
H                 2.369977    0.601359   -3.879237
C                 0.597967    2.636810   -2.936686
H                 0.121675    1.890844   -3.580338
H                 0.240343    3.632923   -3.231104
C                 1.047235   -1.986470    1.098905
H                 1.572330   -1.625046    1.993428
H                 1.226354   -3.064950    1.024456
C                -0.847881   -0.253117    1.418277
H                -0.171109    0.265300    2.102587
H                -1.866987   -0.193632    1.820235
C                -0.453120   -1.723041    1.235408
H                -0.797279   -2.278422    2.114460
H                -0.982579   -2.130637    0.363883
C                 2.124121    2.584322   -3.050364
H                 2.412829    3.039571   -4.004121
H                 2.565228    3.201622   -2.256312
H                 0.701989    3.004700   -0.936496
H                -1.422185   -0.081610   -0.539787
O                 0.130372   -0.415677   -2.468868
O                -2.064220   -0.827729   -2.049657
C                -1.056790   -0.768235   -2.782975
O                -1.162039   -1.114871   -4.105001
H                -2.088446   -1.374650   -4.264069
O                 1.652791    1.375949    0.664113
H                 2.612471    1.224758    0.609806
48
[Co(DIM)(HCO3)(OH)]+ quintet
C                 2.867224   -1.503164   -0.491383
C                 3.272662   -0.700525   -1.709303
N                 1.746587   -1.168697    0.042975
N                 2.667628    0.422010   -1.873512
C                 4.282235   -1.238527   -2.675223
H                 5.115871   -0.531934   -2.779863
H                 4.669649   -2.212325   -2.373990
H                 3.810505   -1.328167   -3.663241
C                 3.774948   -2.596250   -0.020103
H                 3.666389   -3.472732   -0.673406
H                 4.816947   -2.264662   -0.090718
H                 3.557762   -2.889515    1.008325
Co                 0.991205    0.642585   -0.649433
N                 0.216567    2.402629   -1.511044
N                -0.932227    0.436839    0.151903
C                -1.248767    2.379100   -1.284725
H                -1.674836    3.385336   -1.371557
H                -1.694286    1.744341   -2.056603
C                -1.529102    1.788404    0.101881
H                -2.610098    1.747598    0.285740
H                -1.061516    2.400246    0.880266
C                 2.847781    1.219471   -3.086838
H                 3.919858    1.349678   -3.280578
H                 2.436308    0.639801   -3.924249
C                 0.645988    2.625359   -2.909947
H                 0.189731    1.842142   -3.521579
H                 0.268632    3.597525   -3.253109
C                 1.186419   -1.777240    1.252607
H                 1.635879   -1.261124    2.112804
H                 1.461816   -2.834429    1.313217
C                -0.928438   -0.242663    1.461318
H                -0.343113    0.361372    2.163924
H                -1.957101   -0.307915    1.841030
C                -0.343746   -1.658145    1.329281
H                -0.648595   -2.229070    2.213329
H                -0.793027   -2.150152    0.456392
C                 2.178190    2.598572   -3.025669
H                 2.449311    3.110014   -3.956099
H                 2.611803    3.184873   -2.204030
H                 0.617071    3.145582   -0.933722
H                -1.442290   -0.157426   -0.517955
O                 0.234967   -0.366258   -2.358163
O                -1.935424   -0.978855   -2.085410
C                -0.910267   -0.756539   -2.759874
O                -0.948207   -0.940796   -4.121924
H                -1.847775   -1.240899   -4.348653
O                 1.672386    1.581408    0.769995
H                 1.701719    1.047015    1.585036
49
[Co(DIM)(HCO3)(H2O)]2+ singlet
C                 2.776333   -1.431879   -0.482039
C                 3.241751   -0.599215   -1.631675
N                 1.585171   -1.161718   -0.069309
N                 2.522058    0.442646   -1.873318
C                 4.411547   -1.014424   -2.464461
H                 5.218834   -0.275416   -2.373308
H                 4.789012   -1.993785   -2.168536
H                 4.111212   -1.044439   -3.518780
C                 3.673530   -2.479947    0.091083
H                 3.574738   -3.406329   -0.492024
H                 4.715449   -2.152411    0.023154
H                 3.428026   -2.692243    1.133159
Co                 0.845842    0.485622   -0.842291
N                 0.257778    2.248455   -1.506669
N                -0.862853    0.469123    0.136404
C                -1.182689    2.432758   -1.187934
H                -1.441697    3.494335   -1.241533
H                -1.764128    1.876691   -1.928242
C                -1.384813    1.856055    0.200016
H                -2.440804    1.842931    0.488555
H                -0.811172    2.412151    0.947580
C                 2.785484    1.244085   -3.075887
H                 3.866724    1.367702   -3.192402
H                 2.422433    0.655521   -3.928701
C                 0.602535    2.576707   -2.908655
H                 0.137423    1.825334   -3.552418
H                 0.173798    3.559031   -3.138889
C                 1.009591   -1.882825    1.077075
H                 1.506450   -1.505332    1.981015
H                 1.244881   -2.946234    0.979651
C                -0.933800   -0.262445    1.418853
H                -0.302948    0.245694    2.156758
H                -1.972406   -0.222379    1.767361
C                -0.498076   -1.708103    1.207815
H                -0.812627   -2.301206    2.072527
H                -1.004684   -2.115770    0.323681
C                 2.116921    2.613572   -3.071202
H                 2.353919    3.084691   -4.030544
H                 2.550361    3.244317   -2.283346
H                 0.775079    2.900680   -0.909210
H                -1.468020   -0.043656   -0.528991
O                 0.182701   -0.413311   -2.385994
O                -2.027733   -0.830157   -2.012623
C                -0.993468   -0.836188   -2.698924
O                -1.000372   -1.339885   -3.963519
H                -1.906278   -1.649876   -4.149503
O                 1.714120    1.480039    0.625960
H                 2.668291    1.570047    0.429921
H                 1.679865    1.012455    1.483560
49
[Co(DIM)(HCO3)(H2O)]2+ triplet
C                 2.837338   -1.431052   -0.442554
C                 3.291665   -0.614283   -1.606934
N                 1.630333   -1.186019   -0.048076
N                 2.509182    0.364783   -1.922132
C                 4.524757   -0.971547   -2.372548
H                 5.241295   -0.140781   -2.331930
H                 4.997609   -1.872109   -1.980723
H                 4.263358   -1.128823   -3.426096
C                 3.756146   -2.440745    0.157298
H                 3.836529   -3.304986   -0.516589
H                 4.757805   -2.004693    0.247576
H                 3.416978   -2.778110    1.136827
Co                 0.836090    0.416934   -0.891715
N                 0.260579    2.230830   -1.518223
N                -0.874629    0.451074    0.122077
C                -1.167331    2.449254   -1.160765
H                -1.395627    3.518950   -1.189177
H                -1.779607    1.922382   -1.897374
C                -1.354216    1.853082    0.218812
H                -2.402433    1.863092    0.534829
H                -0.744252    2.373501    0.964123
C                 2.726723    1.138131   -3.150332
H                 3.800478    1.237197   -3.331641
H                 2.297220    0.541431   -3.965690
C                 0.586405    2.548448   -2.927056
H                 0.071624    1.820460   -3.560524
H                 0.193374    3.549411   -3.141951
C                 1.032701   -1.919053    1.077736
H                 1.512042   -1.562413    1.997998
H                 1.261006   -2.982191    0.961861
C                -0.916790   -0.295914    1.395791
H                -0.277068    0.212909    2.124463
H                -1.951353   -0.264563    1.758118
C                -0.478412   -1.739776    1.175615
H                -0.813324   -2.340658    2.026809
H                -0.967892   -2.137031    0.277195
C                 2.095953    2.528077   -3.136331
H                 2.313689    2.979052   -4.109625
H                 2.577922    3.153130   -2.373344
H                 0.826462    2.841594   -0.919102
H                -1.486160   -0.044700   -0.558685
O                 0.067481   -0.597931   -2.502563
O                -2.156303   -0.738880   -2.073869
C                -1.158067   -0.807187   -2.817329
O                -1.306492   -1.149036   -4.130851
H                -2.255866   -1.308274   -4.288376
O                 1.881797    1.620901    0.683582
H                 2.776513    1.259439    0.819104
H                 1.438058    1.518161    1.545486
49
[Co(DIM)(HCO3)(H2O)]2+ quintet
C                 2.863678   -1.430496   -0.443943
C                 3.296497   -0.647800   -1.664089
N                 1.650673   -1.242671   -0.059749
N                 2.541676    0.342894   -1.988734
C                 4.533277   -1.066825   -2.393737
H                 5.398447   -0.523272   -1.988444
H                 4.714293   -2.136459   -2.258066
H                 4.451727   -0.843242   -3.460172
C                 3.839178   -2.349979    0.215534
H                 3.821189   -3.321763   -0.298065
H                 4.854703   -1.950623    0.133647
H                 3.585756   -2.505994    1.266317
Co                 0.683415    0.267906   -1.071970
N                 0.238572    2.280919   -1.510481
N                -1.003704    0.432646    0.152044
C                -1.196098    2.452140   -1.181750
H                -1.467847    3.513592   -1.201078
H                -1.779241    1.918109   -1.938769
C                -1.431676    1.848596    0.201246
H                -2.487519    1.923519    0.484595
H                -0.824255    2.361031    0.952935
C                 2.764294    1.169535   -3.177188
H                 3.835941    1.260995   -3.377971
H                 2.302259    0.641318   -4.022097
C                 0.638335    2.648615   -2.886676
H                 0.125735    1.969530   -3.576043
H                 0.298295    3.672780   -3.086806
C                 1.088666   -1.877209    1.139636
H                 1.577699   -1.429209    2.015715
H                 1.338472   -2.943273    1.129949
C                -0.937177   -0.277237    1.446474
H                -0.278054    0.286844    2.115616
H                -1.940060   -0.290616    1.891054
C                -0.430397   -1.712244    1.248769
H                -0.743529   -2.304546    2.115027
H                -0.916402   -2.148364    0.365486
C                 2.160079    2.571797   -3.048574
H                 2.425089    3.107539   -3.966320
H                 2.639090    3.103171   -2.215127
H                 0.785885    2.838385   -0.851618
H                -1.660344   -0.073403   -0.463104
O                -0.025843   -0.634779   -2.559312
O                -2.254461   -0.786420   -2.144848
C                -1.277258   -0.845736   -2.891020
O                -1.376488   -1.157129   -4.200046
H                -2.319300   -1.314453   -4.401048
O                 1.679122    1.422712    0.628636
H                 2.599952    1.540624    0.329720
H                 1.750945    0.870013    1.427644
48
[Co(DIM)(H2PO4)]2+ singlet
C                 2.717663   -1.453298   -0.553139
C                 3.181323   -0.616594   -1.701407
N                 1.540506   -1.163904   -0.106511
N                 2.470107    0.434484   -1.925348
C                 4.354860   -1.036195   -2.526313
H                 5.239150   -0.451596   -2.236201
H                 4.576536   -2.094918   -2.377930
H                 4.157283   -0.850731   -3.586285
C                 3.585934   -2.540853   -0.016447
H                 3.366477   -3.475707   -0.552856
H                 4.640073   -2.299848   -0.177287
H                 3.403455   -2.703008    1.048232
Co                 0.777128    0.466645   -0.904057
N                 0.257602    2.287944   -1.451060
N                -0.908702    0.479807    0.121319
C                -1.180956    2.508484   -1.136670
H                -1.398102    3.580726   -1.136512
H                -1.773497    2.019668   -1.913786
C                -1.407081    1.877455    0.220656
H                -2.463093    1.872087    0.506806
H                -0.824939    2.394022    0.990601
C                 2.741378    1.284674   -3.090652
H                 3.822363    1.355990   -3.238043
H                 2.310450    0.773943   -3.961332
C                 0.644758    2.723477   -2.813623
H                 0.143023    2.063650   -3.524550
H                 0.274545    3.745706   -2.951211
C                 0.965660   -1.937185    1.007053
H                 1.512619   -1.656532    1.915999
H                 1.142198   -3.000650    0.820744
C                -0.883178   -0.230346    1.422911
H                -0.168084    0.274280    2.080854
H                -1.883618   -0.142910    1.862169
C                -0.524208   -1.695446    1.205541
H                -0.823248   -2.268318    2.088951
H                -1.090913   -2.085089    0.351074
C                 2.157909    2.686382   -2.969921
H                 2.423261    3.222031   -3.886930
H                 2.625649    3.219531   -2.131568
H                 0.799082    2.855519   -0.784777
H                -1.569350   -0.037970   -0.484162
O                 0.080780   -0.401798   -2.442804
O                -2.398415   -0.940880   -1.852923
P                -1.359040   -0.767645   -2.924523
O                -1.873063    0.350211   -3.966513
O                -1.160600   -2.040923   -3.898632
H                -0.716390   -2.781253   -3.443015
H                -1.203521    0.579721   -4.638390
48
[Co(DIM)(H2PO4)]2+ triplet
C                 2.786289   -1.397683   -0.484125
C                 3.226165   -0.609066   -1.672910
N                 1.574300   -1.165189   -0.095329
N                 2.430163    0.352352   -2.002391
C                 4.471931   -0.996504   -2.401611
H                 5.322246   -0.428239   -1.999117
H                 4.677267   -2.060032   -2.254834
H                 4.386683   -0.792550   -3.470723
C                 3.688620   -2.396152    0.155607
H                 3.478998   -3.392609   -0.260135
H                 4.735508   -2.154177   -0.041639
H                 3.514722   -2.434478    1.234445
Co                 0.721942    0.367394   -1.008040
N                 0.313951    2.290119   -1.405295
N                -0.940262    0.464051    0.119808
C                -1.093035    2.579829   -1.009676
H                -1.242034    3.662022   -0.948355
H                -1.744455    2.164178   -1.783217
C                -1.309198    1.890130    0.316831
H                -2.348701    1.956625    0.653558
H                -0.651323    2.306614    1.086028
C                 2.627653    1.161587   -3.208300
H                 3.687453    1.184321   -3.468890
H                 2.076479    0.658439   -4.012714
C                 0.636848    2.721750   -2.786323
H                 0.041879    2.105617   -3.466186
H                 0.324006    3.767575   -2.887314
C                 0.988079   -1.933297    1.012090
H                 1.473057   -1.606280    1.940646
H                 1.225697   -2.990639    0.859145
C                -0.938834   -0.313605    1.379647
H                -0.266661    0.181089    2.088063
H                -1.959140   -0.276432    1.779657
C                -0.521273   -1.756397    1.123741
H                -0.853298   -2.372270    1.965189
H                -1.021680   -2.128709    0.221262
C                 2.129164    2.596087   -3.055465
H                 2.351791    3.109640   -3.996050
H                 2.689214    3.105922   -2.260824
H                 0.934331    2.793578   -0.758117
H                -1.638646    0.029922   -0.515055
O                -0.035330   -0.552010   -2.606072
O                -2.540715   -0.798712   -1.880595
P                -1.519756   -0.803954   -2.984490
O                -1.940297    0.320403   -4.079099
O                -1.584135   -2.234793   -3.738954
H                -0.862765   -2.348397   -4.385999
H                -1.201127    0.555768   -4.670341
48
[Co(DIM)(H2PO4)]2+ quintet
C                 2.841048   -1.294857   -0.414774
C                 3.339252   -0.479675   -1.587126
N                 1.565130   -1.295076   -0.228437
N                 2.416622    0.128848   -2.236949
C                 4.802285   -0.478758   -1.884695
H                 5.343944   -0.134477   -0.994824
H                 5.133418   -1.505472   -2.086342
H                 5.062676    0.159436   -2.728315
C                 3.779455   -2.079782    0.441462
H                 3.479587   -3.135793    0.435105
H                 4.815440   -1.996972    0.116109
H                 3.697000   -1.730842    1.479918
Co                 0.442704   -0.067622   -1.496082
N                 0.469382    2.063214   -1.524392
N                -0.955279    0.346413    0.092185
C                -0.834222    2.511496   -0.983420
H                -0.834292    3.600153   -0.859008
H                -1.606075    2.231033   -1.706980
C                -1.041433    1.801776    0.340308
H                -2.010112    2.059480    0.782923
H                -0.246689    2.070918    1.043690
C                 2.586123    0.900789   -3.464217
H                 3.599626    0.817090   -3.861035
H                 1.892892    0.462102   -4.192484
C                 0.770602    2.611390   -2.868235
H                 0.085532    2.135531   -3.578479
H                 0.561777    3.688580   -2.854636
C                 0.987081   -2.106540    0.849074
H                 1.483901   -1.841812    1.790949
H                 1.218748   -3.158686    0.641030
C                -0.884928   -0.468246    1.324837
H                -0.135419   -0.018649    1.984764
H                -1.857819   -0.414418    1.828078
C                -0.516284   -1.912447    0.994709
H                -0.850344   -2.563491    1.809004
H                -1.039311   -2.227765    0.082167
C                 2.224892    2.373666   -3.254588
H                 2.413649    2.892918   -4.200012
H                 2.885879    2.810582   -2.495068
H                 1.210440    2.346452   -0.875330
H                -1.803563    0.057868   -0.418643
O                -0.587152   -0.825412   -2.807556
O                -3.011076   -0.707101   -1.838683
P                -2.145365   -0.714282   -3.056043
O                -2.363476    0.641797   -3.902537
O                -2.517319   -1.960100   -3.999892
H                -1.935767   -2.042594   -4.780345
H                -1.631389    0.832176   -4.519653
48
[Co(DIM)(H2PO4)] singlet
C                 2.848632   -1.430812   -0.502445
C                 3.307467   -0.626267   -1.566970
N                 1.616033   -1.077878   -0.058362
N                 2.491649    0.409917   -1.848020
C                 4.568818   -0.891364   -2.346596
H                 5.274309   -0.051247   -2.273298
H                 5.077256   -1.792961   -1.999876
H                 4.345619   -1.024169   -3.413900
C                 3.645888   -2.529346    0.149578
H                 3.216669   -3.524375   -0.039683
H                 4.681082   -2.537845   -0.198198
H                 3.663124   -2.397711    1.240056
Co                 0.801349    0.318355   -0.996528
N                 0.322162    2.232482   -1.461145
N                -0.893981    0.399677    0.108536
C                -1.093723    2.479023   -1.105111
H                -1.309073    3.554287   -1.065816
H                -1.718277    2.026500   -1.880300
C                -1.333368    1.808535    0.235815
H                -2.387638    1.868022    0.535297
H                -0.723176    2.287518    1.010427
C                 2.712042    1.155110   -3.086810
H                 3.780487    1.218056   -3.318636
H                 2.234280    0.608864   -3.916761
C                 0.654381    2.673038   -2.830840
H                 0.107819    2.027049   -3.523605
H                 0.313758    3.708086   -2.975867
C                 1.048636   -1.895761    1.020912
H                 1.535389   -1.625586    1.970174
H                 1.269655   -2.956315    0.846997
C                -0.916945   -0.314149    1.398450
H                -0.249160    0.207504    2.094604
H                -1.934615   -0.286621    1.812992
C                -0.460734   -1.751742    1.184389
H                -0.759152   -2.360257    2.046179
H                -0.976895   -2.157344    0.302921
C                 2.158145    2.579810   -3.058467
H                 2.393155    3.049223   -4.021321
H                 2.672506    3.161434   -2.279785
H                 0.888277    2.797736   -0.824077
H                -1.589146   -0.065650   -0.490730
O                -0.157495   -0.447795   -2.742284
O                -2.611118   -0.849387   -1.945991
P                -1.633040   -0.649900   -3.079884
O                -2.195866    0.599499   -3.969930
O                -1.728286   -1.849457   -4.193228
H                -1.111649   -2.569112   -3.965663
H                -1.543476    0.876164   -4.639668
48
[Co(DIM)(H2PO4)] AF-singlet
C                 2.829780   -1.455763   -0.512442
C                 3.311277   -0.622435   -1.555180
N                 1.595824   -1.143604   -0.059657
N                 2.538599    0.454482   -1.824269
C                 4.562706   -0.906512   -2.344947
H                 5.286286   -0.082128   -2.265383
H                 5.055722   -1.824327   -2.019446
H                 4.329056   -1.016213   -3.413199
C                 3.616980   -2.584111    0.101676
H                 3.162755   -3.561772   -0.117123
H                 4.651225   -2.604854   -0.247026
H                 3.634816   -2.485391    1.195462
Co                 0.828655    0.405226   -0.929168
N                 0.311999    2.278472   -1.468257
N                -0.884498    0.436778    0.125033
C                -1.122727    2.475395   -1.150086
H                -1.384877    3.540720   -1.148942
H                -1.707359    1.969919   -1.924245
C                -1.366749    1.835599    0.207923
H                -2.427117    1.872613    0.487737
H                -0.783123    2.353337    0.978341
C                 2.756132    1.191084   -3.064430
H                 3.826464    1.274044   -3.287534
H                 2.298295    0.639022   -3.903465
C                 0.665727    2.681007   -2.845277
H                 0.146654    2.000772   -3.526977
H                 0.307878    3.703347   -3.030933
C                 1.039685   -1.911516    1.049809
H                 1.543423   -1.631206    1.990164
H                 1.226272   -2.984659    0.907530
C                -0.887311   -0.259801    1.426936
H                -0.197439    0.262689    2.100752
H                -1.895169   -0.209285    1.862415
C                -0.464686   -1.714581    1.231649
H                -0.770854   -2.294731    2.110202
H                -1.005308   -2.122155    0.366077
C                 2.176363    2.607099   -3.046888
H                 2.417052    3.078354   -4.007489
H                 2.669503    3.200414   -2.263125
H                 0.838321    2.890502   -0.838923
H                -1.555776   -0.067338   -0.470419
O                -0.132024   -0.511324   -2.774791
O                -2.534702   -1.037760   -1.836717
P                -1.607314   -0.803878   -3.005033
O                -2.255262    0.427776   -3.882284
O                -1.743848   -2.111607   -3.983474
H                -1.031091   -2.123640   -4.648207
H                -1.568443    0.874778   -4.408839
48
[Co(DIM)(H2PO4)] triplet
C                 2.826834   -1.469498   -0.525192
C                 3.309978   -0.628357   -1.559089
N                 1.566897   -1.201013   -0.110703
N                 2.541118    0.454954   -1.819613
C                 4.552548   -0.916371   -2.361385
H                 5.275328   -0.089656   -2.301343
H                 5.051440   -1.830221   -2.033114
H                 4.304503   -1.038343   -3.425352
C                 3.632913   -2.568897    0.116207
H                 3.190397   -3.558555   -0.071046
H                 4.665550   -2.584939   -0.237823
H                 3.655961   -2.438488    1.206877
Co                 0.847186    0.422394   -0.887558
N                 0.307088    2.285958   -1.445883
N                -0.877649    0.431512    0.140442
C                -1.127804    2.477111   -1.122198
H                -1.392686    3.541606   -1.113449
H                -1.713886    1.974372   -1.896667
C                -1.367798    1.827310    0.232079
H                -2.428718    1.855398    0.510602
H                -0.788770    2.343481    1.007107
C                 2.740497    1.189346   -3.063533
H                 3.807854    1.268840   -3.302403
H                 2.268391    0.641188   -3.897264
C                 0.657141    2.691047   -2.823535
H                 0.125603    2.020687   -3.505198
H                 0.306561    3.717275   -3.001687
C                 1.043511   -1.910661    1.050391
H                 1.550469   -1.569378    1.970214
H                 1.251636   -2.985771    0.965332
C                -0.898156   -0.279862    1.433828
H                -0.222497    0.239916    2.124259
H                -1.913318   -0.238822    1.852985
C                -0.462395   -1.730807    1.238251
H                -0.759274   -2.308739    2.121523
H                -1.002517   -2.147926    0.376585
C                 2.166398    2.607921   -3.035081
H                 2.402585    3.083259   -3.994801
H                 2.667679    3.195197   -2.251831
H                 0.833961    2.898986   -0.816746
H                -1.533991   -0.063898   -0.480561
O                -0.101366   -0.586693   -2.827453
O                -2.547709   -0.849664   -1.889155
P                -1.593971   -0.752805   -3.056934
O                -2.131953    0.491712   -3.989573
O                -1.849715   -2.086117   -3.979548
H                -1.102165   -2.233656   -4.586459
H                -1.431913    0.792506   -4.596974
48
[Co(DIM)(H2PO4)] AF-triplet
C                 3.102388   -1.222755   -0.207606
C                 3.574998   -0.514907   -1.362301
N                 1.770428   -1.194777   -0.003841
N                 2.620998   -0.051284   -2.183431
C                 5.039061   -0.263348   -1.632868
H                 5.217705    0.808253   -1.792820
H                 5.677530   -0.581395   -0.807142
H                 5.375911   -0.779222   -2.543807
C                 4.000552   -1.981048    0.734787
H                 3.675733   -3.028525    0.808978
H                 5.045740   -1.980908    0.421257
H                 3.945316   -1.568513    1.753136
Co                 0.765195   -0.119083   -1.377029
N                 0.577526    2.036257   -1.545691
N                -0.950715    0.255565   -0.025312
C                -0.833834    2.369149   -1.269429
H                -0.989917    3.456164   -1.211062
H                -1.434222    1.977290   -2.096034
C                -1.227441    1.704688    0.046202
H                -2.280173    1.911161    0.283930
H                -0.610765    2.123265    0.851015
C                 2.925316    0.820978   -3.309580
H                 3.977562    0.766524   -3.613149
H                 2.325814    0.489467   -4.169333
C                 1.072945    2.567125   -2.831886
H                 0.489489    2.092469   -3.629212
H                 0.889273    3.651404   -2.879868
C                 1.212899   -1.897364    1.143644
H                 1.616784   -1.478928    2.080695
H                 1.505077   -2.959271    1.133969
C                -0.857158   -0.383567    1.300566
H                -0.178923    0.220844    1.916120
H                -1.839759   -0.378750    1.796446
C                -0.315338   -1.813117    1.196555
H                -0.647047   -2.380483    2.074903
H                -0.749367   -2.301133    0.312512
C                 2.566319    2.292486   -3.030610
H                 2.902234    2.890511   -3.887671
H                 3.122160    2.643183   -2.149042
H                 1.145353    2.448650   -0.802991
H                -1.718777   -0.179821   -0.536477
O                -1.683389    0.580741   -4.240816
O                -0.527908   -1.191548   -2.663139
O                -2.898808   -0.492103   -2.218075
H                -3.579175    0.152574   -2.483967
P                -1.761887   -0.659668   -3.394375
O                -2.337397   -1.861230   -4.342379
H                -2.280596   -2.721983   -3.888128
48
[Co(DIM)(H2PO4)] quintet
C                 2.897134   -1.459775   -0.514328
C                 3.352657   -0.670747   -1.616139
N                 1.586872   -1.341505   -0.187198
N                 2.438373    0.155592   -2.161345
C                 4.758062   -0.741580   -2.164288
H                 5.280214    0.219539   -2.049559
H                 5.363060   -1.511352   -1.682753
H                 4.738698   -0.959741   -3.241133
C                 3.781649   -2.373954    0.293684
H                 3.434158   -3.415718    0.226095
H                 4.828314   -2.345602   -0.013016
H                 3.737088   -2.104377    1.358686
Co                 0.616381    0.097095   -1.232163
N                 0.360804    2.236290   -1.467370
N                -1.052009    0.366174    0.102459
C                -1.042024    2.509340   -1.094186
H                -1.238848    3.587774   -1.013675
H                -1.681712    2.099114   -1.882365
C                -1.325280    1.812483    0.238065
H                -2.356745    2.004554    0.563258
H                -0.647141    2.211749    1.002507
C                 2.721112    1.029144   -3.285525
H                 3.788542    1.062910   -3.536904
H                 2.197109    0.650276   -4.180007
C                 0.748053    2.677543   -2.820881
H                 0.163611    2.090254   -3.539208
H                 0.488485    3.737655   -2.963336
C                 1.062668   -2.004466    0.995393
H                 1.561486   -1.632687    1.907913
H                 1.262606   -3.087639    0.962898
C                -0.894704   -0.348699    1.386380
H                -0.143389    0.186922    1.980609
H                -1.840200   -0.321667    1.948079
C                -0.449876   -1.802653    1.163980
H                -0.762508   -2.394365    2.033177
H                -0.981189   -2.206788    0.290357
C                 2.249740    2.479153   -3.060294
H                 2.522481    3.053102   -3.955169
H                 2.802570    2.917208   -2.216526
H                 0.963214    2.714728   -0.795313
H                -1.831340   -0.062166   -0.407613
O                -0.420165   -0.736763   -2.902120
O                -2.855252   -0.902421   -1.894706
P                -1.941970   -0.746665   -3.081709
O                -2.369245    0.635709   -3.854063
O                -2.316885   -1.944498   -4.129125
H                -1.635666   -2.036741   -4.819764
H                -1.617218    1.001100   -4.354227
55
[Co(DIM)(H2PO4)2]+ singlet
C                 2.492807   -1.370955   -0.582545
C                 3.022287   -0.442671   -1.620130
N                 1.299301   -1.102038   -0.178473
N                 2.355546    0.651173   -1.754814
C                 4.221320   -0.806915   -2.438105
H                 5.098596   -0.251007   -2.078777
H                 4.432283   -1.875878   -2.369971
H                 4.059500   -0.537536   -3.486580
C                 3.330453   -2.499773   -0.070134
H                 3.070960   -3.426003   -0.602112
H                 4.391633   -2.296219   -0.232139
H                 3.150863   -2.658869    0.996673
Co                 0.655765    0.651767   -0.779581
N                 0.136244    2.495856   -1.274949
N                -1.117890    0.542446    0.093503
C                -1.326655    2.624086   -1.073232
H                -1.613215    3.680621   -1.056462
H                -1.827727    2.123782   -1.907247
C                -1.636005    1.924721    0.235103
H                -2.709660    1.904467    0.449075
H                -1.106557    2.401299    1.065199
C                 2.728998    1.599544   -2.812891
H                 3.819008    1.695829   -2.831356
H                 2.415454    1.150276   -3.764738
C                 0.585722    2.983688   -2.597524
H                 0.143532    2.344269   -3.365146
H                 0.204759    4.004214   -2.725616
C                 0.698251   -1.906309    0.895182
H                 1.226111   -1.646290    1.822169
H                 0.886713   -2.964385    0.688007
C                -1.197712   -0.243400    1.344637
H                -0.548550    0.228235    2.086189
H                -2.233590   -0.199859    1.702229
C                -0.798731   -1.689918    1.079202
H                -1.099927   -2.298877    1.938103
H                -1.345309   -2.060714    0.205166
C                 2.107485    2.982593   -2.665660
H                 2.418641    3.562201   -3.541095
H                 2.509006    3.483293   -1.777832
H                 0.596994    3.088148   -0.570378
H                -1.715827    0.062522   -0.593796
O                -0.061473    0.043306   -2.458166
O                -2.303834   -1.190832   -2.013803
P                -0.985391   -1.169257   -2.738928
O                -1.120733   -1.238241   -4.354913
O                -0.200054   -2.552073   -2.438584
H                 0.743261   -2.494962   -2.680192
H                -1.509218   -0.419079   -4.715782
O                 3.838777    2.022696    0.565428
O                 2.694779    2.314384    2.765926
P                 2.386388    2.395223    1.173990
O                 1.991807    3.766013    0.695879
O                 1.376984    1.251147    0.899401
H                 4.045638    1.075266    0.674360
H                 1.877273    2.403076    3.291098
55
[Co(DIM)(H2PO4)2]+ triplet
C                 2.499774   -1.400958   -0.592931
C                 3.042440   -0.465695   -1.629044
N                 1.308688   -1.135444   -0.175743
N                 2.394031    0.639966   -1.769818
C                 4.243960   -0.848108   -2.432217
H                 5.142040   -0.397449   -1.986252
H                 4.372345   -1.932964   -2.442208
H                 4.153913   -0.482480   -3.458642
C                 3.331713   -2.539005   -0.095772
H                 3.057806   -3.456850   -0.635561
H                 4.393375   -2.344233   -0.264472
H                 3.155289   -2.706034    0.970345
Co                 0.673117    0.641863   -0.781673
N                 0.158090    2.507843   -1.265244
N                -1.124220    0.523375    0.079781
C                -1.311931    2.620348   -1.081197
H                -1.602317    3.675841   -1.060380
H                -1.797746    2.124243   -1.926298
C                -1.636761    1.911989    0.219180
H                -2.712918    1.891693    0.420191
H                -1.116375    2.381411    1.058846
C                 2.780612    1.607413   -2.802489
H                 3.870783    1.701326   -2.808078
H                 2.470718    1.184885   -3.767335
C                 0.637898    3.001958   -2.572802
H                 0.198609    2.375854   -3.353346
H                 0.270849    4.028828   -2.692784
C                 0.698189   -1.940418    0.888777
H                 1.217366   -1.683774    1.821395
H                 0.883553   -2.998572    0.678858
C                -1.206998   -0.274205    1.321620
H                -0.568649    0.199129    2.071741
H                -2.247603   -0.239614    1.667197
C                -0.802090   -1.719523    1.052605
H                -1.116684   -2.331045    1.904531
H                -1.335331   -2.084935    0.168419
C                 2.161936    2.989373   -2.618119
H                 2.487906    3.594628   -3.470185
H                 2.554624    3.459463   -1.710053
H                 0.611914    3.081695   -0.533678
H                -1.700436    0.041949   -0.631801
O                -0.103139   -0.005795   -2.612570
O                -2.340951   -1.158439   -2.003269
P                -1.065333   -1.193034   -2.808611
O                -1.332572   -1.362948   -4.405995
O                -0.283667   -2.580955   -2.494235
H                 0.666069   -2.510538   -2.704374
H                -1.794796   -0.583970   -4.768873
O                 3.811571    2.253253    0.580188
O                 2.793438    2.525316    2.842652
P                 2.363832    2.503283    1.271920
O                 1.817739    3.826032    0.792898
O                 1.465347    1.272224    1.046588
H                 4.053804    1.308483    0.593465
H                 2.012262    2.617400    3.419720
55
[Co(DIM)(H2PO4)2]+ quintet
C                 2.671158   -1.390010   -0.460323
C                 3.152461   -0.517236   -1.598073
N                 1.456339   -1.200350   -0.086341
N                 2.463630    0.545720   -1.814394
C                 4.357938   -0.944818   -2.375295
H                 5.266474   -0.598824   -1.862707
H                 4.404423   -2.037001   -2.429884
H                 4.345025   -0.528931   -3.385172
C                 3.597561   -2.389561    0.158158
H                 3.378009   -3.391291   -0.237179
H                 4.641037   -2.153162   -0.062250
H                 3.447908   -2.415991    1.242376
Co                 0.649845    0.579408   -0.800477
N                 0.085985    2.540998   -1.301355
N                -1.230906    0.470961    0.117755
C                -1.378973    2.588700   -1.089820
H                -1.735263    3.625099   -1.062581
H                -1.856155    2.070011   -1.927433
C                -1.702210    1.870972    0.224951
H                -2.779215    1.905626    0.427370
H                -1.168676    2.344234    1.055119
C                 2.724646    1.473942   -2.917267
H                 3.804206    1.588072   -3.060563
H                 2.310652    1.019768   -3.827470
C                 0.570956    2.943968   -2.638973
H                 0.103281    2.287947   -3.379318
H                 0.251797    3.975730   -2.836620
C                 0.851946   -1.898737    1.048811
H                 1.310978   -1.501319    1.964238
H                 1.098605   -2.965130    0.993381
C                -1.204819   -0.314075    1.370997
H                -0.576507    0.217104    2.091781
H                -2.223504   -0.372272    1.775998
C                -0.672764   -1.733862    1.110141
H                -1.018126   -2.376026    1.927809
H                -1.122694   -2.119275    0.185708
C                 2.104725    2.862554   -2.705308
H                 2.432815    3.471707   -3.554897
H                 2.525057    3.318196   -1.800806
H                 0.537282    3.148477   -0.608150
H                -1.833144   -0.022079   -0.555089
O                -0.074241   -0.053070   -2.480189
O                -2.488516   -0.940670   -2.101352
P                -1.239994   -0.978885   -2.935508
O                -1.475713   -0.641587   -4.502923
O                -0.700547   -2.497562   -3.011808
H                 0.167105   -2.558679   -3.454240
H                -1.629356    0.312397   -4.643556
O                 3.812353    2.053206    0.627793
O                 2.640995    2.346049    2.811276
P                 2.356834    2.437135    1.216194
O                 1.964089    3.806200    0.739030
O                 1.359713    1.288112    0.892122
H                 3.997917    1.098682    0.711435
H                 1.822663    2.463507    3.329742
50
[Co(DIM)(H2PO4)(OH)]+ singlet
C                 2.689097   -1.473709   -0.622230
C                 3.152749   -0.630434   -1.762389
N                 1.538243   -1.144788   -0.141544
N                 2.483197    0.456674   -1.933855
C                 4.287682   -1.092131   -2.623313
H                 5.237962   -0.708666   -2.226524
H                 4.340133   -2.184266   -2.626981
H                 4.173103   -0.736186   -3.649649
C                 3.533419   -2.588352   -0.088126
H                 3.099135   -3.556554   -0.372743
H                 4.553337   -2.534319   -0.472107
H                 3.556705   -2.545003    1.006077
Co                 0.838729    0.541052   -0.853388
N                 0.262657    2.324992   -1.465701
N                -0.876259    0.503550    0.134345
C                -1.182284    2.491732   -1.176720
H                -1.455188    3.551780   -1.208714
H                -1.744994    1.955226   -1.945869
C                -1.409956    1.884773    0.194883
H                -2.470453    1.869537    0.467715
H                -0.849185    2.434114    0.956675
C                 2.767471    1.322171   -3.086559
H                 3.850575    1.414449   -3.210334
H                 2.369831    0.812730   -3.974112
C                 0.640172    2.728132   -2.835360
H                 0.158740    2.036184   -3.531206
H                 0.252436    3.738305   -3.015473
C                 1.014910   -1.852751    1.033543
H                 1.579297   -1.489613    1.903280
H                 1.218885   -2.922874    0.927958
C                -0.869991   -0.178119    1.444505
H                -0.171774    0.348179    2.100620
H                -1.878574   -0.108253    1.870525
C                -0.475956   -1.639562    1.263191
H                -0.740226   -2.192602    2.170751
H                -1.052428   -2.070516    0.434804
C                 2.156740    2.714266   -2.981467
H                 2.424480    3.246318   -3.900517
H                 2.607871    3.262392   -2.143830
H                 0.775862    2.924023   -0.812907
H                -1.512881   -0.035489   -0.470708
O                 0.063604   -0.332579   -2.453234
O                -2.387330   -1.038378   -1.821779
P                -1.318724   -0.861828   -2.865787
O                -1.902055    0.136270   -4.015653
O                -1.083993   -2.292902   -3.602308
H                -0.273652   -2.292054   -4.145115
H                -1.187746    0.494495   -4.574525
O                 1.651446    1.438260    0.567119
H                 2.419517    0.899149    0.817651
50
[Co(DIM)(H2PO4)(OH)]+ triplet
C                 2.732314   -1.541444   -0.552885
C                 3.171429   -0.674328   -1.691997
N                 1.541035   -1.300613   -0.131347
N                 2.484213    0.404343   -1.874788
C                 4.304187   -1.092502   -2.576830
H                 5.113165   -0.351554   -2.532308
H                 4.696485   -2.068802   -2.289189
H                 3.954742   -1.134645   -3.615957
C                 3.664675   -2.571446    0.002042
H                 3.613440   -3.484819   -0.606805
H                 4.696062   -2.205929   -0.035178
H                 3.403822   -2.823552    1.032313
Co                 0.857133    0.534176   -0.813222
N                 0.229426    2.422053   -1.489824
N                -0.860683    0.521435    0.138020
C                -1.204945    2.543265   -1.161343
H                -1.528789    3.590877   -1.159858
H                -1.776433    1.999683   -1.919238
C                -1.386373    1.909259    0.212781
H                -2.438874    1.886363    0.515154
H                -0.807805    2.450306    0.967117
C                 2.710333    1.234732   -3.068537
H                 3.786806    1.300235   -3.254851
H                 2.258748    0.694359   -3.910685
C                 0.622669    2.766992   -2.863646
H                 0.107057    2.081654   -3.542028
H                 0.306030    3.793347   -3.093123
C                 0.976006   -1.986639    1.030410
H                 1.541645   -1.668660    1.916461
H                 1.115182   -3.067830    0.920154
C                -0.852005   -0.201712    1.431442
H                -0.139377    0.293435    2.095520
H                -1.856304   -0.113232    1.863748
C                -0.509014   -1.680084    1.225977
H                -0.832307   -2.230752    2.115889
H                -1.086683   -2.065985    0.376305
C                 2.142567    2.653226   -2.999549
H                 2.441423    3.142100   -3.933261
H                 2.621328    3.206086   -2.180362
H                 0.749413    3.024060   -0.848073
H                -1.490663   -0.003508   -0.491108
O                 0.034986   -0.313335   -2.505606
O                -2.429679   -0.909317   -1.846625
P                -1.370761   -0.781795   -2.909613
O                -1.933191    0.239474   -4.050108
O                -1.214604   -2.224130   -3.647737
H                -0.396887   -2.267750   -4.177762
H                -1.217490    0.556774   -4.631557
O                 1.679242    1.363448    0.659321
H                 2.631648    1.179506    0.585259
50
[Co(DIM)(H2PO4)(OH)]+ quintet
C                 2.760687   -1.516338   -0.625359
C                 3.174311   -0.689641   -1.829581
N                 1.677542   -1.149630   -0.039185
N                 2.593961    0.448028   -1.969323
C                 4.180018   -1.282460   -2.765861
H                 5.123032   -1.461051   -2.233161
H                 3.816932   -2.259873   -3.111290
H                 4.367829   -0.643623   -3.630134
C                 3.635697   -2.669050   -0.242677
H                 3.679681   -3.387985   -1.071567
H                 4.658221   -2.301452   -0.080962
H                 3.290228   -3.176465    0.660079
Co                 0.941298    0.687713   -0.706177
N                 0.221235    2.510483   -1.461578
N                -0.970030    0.540707    0.173659
C                -1.236856    2.545743   -1.193153
H                -1.616078    3.573721   -1.229281
H                -1.731546    1.964018   -1.976403
C                -1.502425    1.920638    0.181136
H                -2.577328    1.925682    0.400107
H                -0.980864    2.483219    0.962113
C                 2.763420    1.291083   -3.157483
H                 3.829250    1.397933   -3.386017
H                 2.292811    0.768918   -4.000168
C                 0.625195    2.769985   -2.860470
H                 0.128036    2.025718   -3.487670
H                 0.274802    3.766249   -3.160615
C                 1.122167   -1.765501    1.168220
H                 1.614141   -1.291345    2.029216
H                 1.356079   -2.833475    1.200554
C                -0.932221   -0.162019    1.472298
H                -0.298796    0.411800    2.157794
H                -1.945704   -0.201580    1.893512
C                -0.399937   -1.592849    1.290612
H                -0.698256   -2.173440    2.170749
H                -0.892645   -2.047609    0.421458
C                 2.151929    2.690276   -3.012191
H                 2.423935    3.234269   -3.923671
H                 2.627175    3.216959   -2.173221
H                 0.671443    3.210257   -0.867247
H                -1.554768   -0.020682   -0.456762
O                 0.110228   -0.279595   -2.350495
O                -2.320830   -1.122634   -1.831400
P                -1.220217   -0.877053   -2.827668
O                -1.818458    0.101782   -3.987851
O                -0.876971   -2.285400   -3.569899
H                -0.008269   -2.253287   -4.012920
H                -1.108605    0.483198   -4.536620
O                 1.675404    1.542161    0.746292
H                 1.758459    0.960321    1.523176
51
[Co(DIM)(H2PO4)(H2O)]2+ singlet
C                 2.679990   -1.468049   -0.621016
C                 3.149016   -0.625101   -1.760577
N                 1.520530   -1.149017   -0.155150
N                 2.476302    0.459746   -1.941432
C                 4.286361   -1.073719   -2.621780
H                 5.217039   -0.596154   -2.284734
H                 4.415159   -2.156697   -2.560129
H                 4.114080   -0.790750   -3.663585
C                 3.522217   -2.575103   -0.074344
H                 3.101589   -3.544395   -0.376131
H                 4.549345   -2.509426   -0.436121
H                 3.519316   -2.538355    1.020114
Co                 0.827395    0.537626   -0.870097
N                 0.266222    2.333917   -1.470032
N                -0.871673    0.523101    0.139892
C                -1.177877    2.510205   -1.167444
H                -1.436998    3.572845   -1.200731
H                -1.750930    1.975935   -1.929914
C                -1.393917    1.911243    0.208354
H                -2.451369    1.896260    0.490196
H                -0.824039    2.457412    0.966105
C                 2.755750    1.316687   -3.103054
H                 3.838877    1.403295   -3.229045
H                 2.352380    0.797927   -3.982356
C                 0.633891    2.723885   -2.849062
H                 0.146201    2.026158   -3.533597
H                 0.243098    3.732342   -3.027692
C                 0.984737   -1.859530    1.015062
H                 1.545517   -1.499720    1.889417
H                 1.187975   -2.928717    0.903421
C                -0.900845   -0.187054    1.439318
H                -0.230445    0.323612    2.139025
H                -1.922653   -0.119922    1.830418
C                -0.506935   -1.645128    1.236311
H                -0.778538   -2.210145    2.133829
H                -1.078310   -2.060086    0.397288
C                 2.148826    2.709835   -3.002640
H                 2.411436    3.236033   -3.926067
H                 2.605920    3.262149   -2.170605
H                 0.776068    2.956359   -0.835564
H                -1.512692   -0.003476   -0.475368
O                 0.074341   -0.279850   -2.418590
O                -2.361167   -1.021879   -1.773788
P                -1.298859   -0.869273   -2.824193
O                -1.869241    0.071732   -4.017968
O                -1.010388   -2.319305   -3.485226
H                -0.286307   -2.295187   -4.139557
H                -1.153227    0.440222   -4.568499
O                 1.752026    1.469805    0.599596
H                 2.696552    1.578252    0.368590
H                 1.754453    0.975912    1.443291
51
[Co(DIM)(H2PO4)(H2O)]2+ triplet
C                 2.739098   -1.511642   -0.609810
C                 3.194206   -0.676527   -1.757393
N                 1.571037   -1.210905   -0.143372
N                 2.488423    0.384487   -1.964483
C                 4.365951   -1.110477   -2.575543
H                 5.293343   -0.770389   -2.093549
H                 4.397783   -2.203197   -2.623048
H                 4.322884   -0.706211   -3.587960
C                 3.592806   -2.600171   -0.049832
H                 3.156880   -3.576183   -0.305786
H                 4.610563   -2.552211   -0.438956
H                 3.613524   -2.525690    1.043219
Co                 0.823253    0.450058   -0.904648
N                 0.246399    2.297736   -1.443717
N                -0.870550    0.457546    0.141885
C                -1.202877    2.455628   -1.153502
H                -1.470426    3.516629   -1.175224
H                -1.763881    1.926500   -1.927290
C                -1.415595    1.839480    0.212190
H                -2.472667    1.800064    0.492956
H                -0.858286    2.389876    0.977158
C                 2.753680    1.272644   -3.103992
H                 3.834556    1.360607   -3.242652
H                 2.328242    0.789305   -3.992220
C                 0.646916    2.715611   -2.804673
H                 0.146982    2.052292   -3.514892
H                 0.286373    3.740023   -2.955843
C                 1.042310   -1.928829    1.022220
H                 1.621002   -1.597528    1.894522
H                 1.224748   -2.999471    0.885273
C                -0.818719   -0.228388    1.452107
H                -0.104942    0.301803    2.090968
H                -1.816296   -0.150071    1.900696
C                -0.443846   -1.693815    1.263952
H                -0.706344   -2.241226    2.174569
H                -1.034933   -2.116724    0.442044
C                 2.164573    2.670449   -2.940885
H                 2.446938    3.234388   -3.835538
H                 2.624242    3.171995   -2.078484
H                 0.753367    2.891538   -0.779164
H                -1.504151   -0.089848   -0.473062
O                 0.027503   -0.378260   -2.618241
O                -2.398721   -0.950448   -1.828878
P                -1.409702   -0.820461   -2.957009
O                -2.007783    0.234682   -4.043461
O                -1.325177   -2.252177   -3.718514
H                -0.616176   -2.268478   -4.388706
H                -1.306827    0.603150   -4.613252
O                 1.976000    1.434361    0.737174
H                 2.593695    2.070345    0.330795
H                 1.396822    1.974582    1.305987
51
[Co(DIM)(H2PO4)(H2O)]2+ quintet
C                 2.798088   -1.441487   -0.538568
C                 3.245331   -0.636366   -1.739339
N                 1.598110   -1.222305   -0.130434
N                 2.517212    0.383378   -2.031700
C                 4.457504   -1.094825   -2.485237
H                 5.360386   -0.763791   -1.953514
H                 4.479384   -2.189410   -2.514538
H                 4.478515   -0.703395   -3.503518
C                 3.725898   -2.433514    0.085383
H                 3.507348   -3.433656   -0.315759
H                 4.768610   -2.196191   -0.136608
H                 3.575841   -2.463743    1.168559
Co                 0.666212    0.341172   -1.085908
N                 0.255616    2.378606   -1.472512
N                -1.016588    0.514847    0.157970
C                -1.166251    2.587107   -1.107580
H                -1.398647    3.657738   -1.081989
H                -1.782790    2.105374   -1.872359
C                -1.393036    1.943864    0.258468
H                -2.438285    2.047144    0.570220
H                -0.750526    2.409827    1.010848
C                 2.731003    1.232091   -3.206492
H                 3.798855    1.309537   -3.430402
H                 2.238623    0.733445   -4.052116
C                 0.641074    2.752935   -2.851184
H                 0.099907    2.096853   -3.540018
H                 0.323058    3.787642   -3.032725
C                 1.032016   -1.892294    1.046090
H                 1.559382   -1.511164    1.932292
H                 1.237662   -2.966217    0.977135
C                -0.914572   -0.218289    1.440615
H                -0.201942    0.309480    2.082557
H                -1.895200   -0.199267    1.931878
C                -0.475583   -1.668863    1.196713
H                -0.791590   -2.270089    2.055768
H                -1.001185   -2.060460    0.315999
C                 2.158602    2.643474   -3.035824
H                 2.424160    3.194644   -3.944226
H                 2.660170    3.144969   -2.197055
H                 0.828540    2.920817   -0.822295
H                -1.729257    0.035688   -0.412439
O                -0.057035   -0.577846   -2.540886
O                -2.552869   -1.010145   -1.861797
P                -1.544343   -0.890660   -2.959035
O                -1.976644    0.288817   -3.974414
O                -1.477351   -2.260824   -3.802946
H                -0.784854   -2.252242   -4.492135
H                -1.263331    0.536510   -4.593578
O                 1.691687    1.403669    0.636722
H                 2.535350    1.716443    0.258392
H                 1.953935    0.757431    1.317656
46
[Co(DIM)(SO4)]+ singlet
C                 2.753547   -1.427233   -0.492621
C                 3.221945   -0.596852   -1.645315
N                 1.550917   -1.177473   -0.094464
N                 2.470743    0.412449   -1.925288
C                 4.437034   -0.981023   -2.427594
H                 5.235979   -0.245276   -2.264079
H                 4.801737   -1.967925   -2.140560
H                 4.199576   -0.980349   -3.497146
C                 3.654008   -2.463318    0.092365
H                 3.583098   -3.383888   -0.504768
H                 4.692210   -2.119483    0.051394
H                 3.385555   -2.693223    1.124894
Co                 0.754258    0.415832   -0.956446
N                 0.238110    2.228291   -1.514989
N                -0.932383    0.429485    0.056398
C                -1.197707    2.463142   -1.196609
H                -1.402915    3.537968   -1.188962
H                -1.791540    1.980876   -1.975416
C                -1.428069    1.827090    0.157871
H                -2.485061    1.825424    0.441697
H                -0.847225    2.339630    0.931997
C                 2.734813    1.232437   -3.112575
H                 3.813624    1.302310   -3.274943
H                 2.295079    0.698789   -3.965061
C                 0.634195    2.671706   -2.873420
H                 0.135726    2.015658   -3.589345
H                 0.266760    3.695902   -3.006800
C                 0.961453   -1.954429    1.007943
H                 1.471861   -1.656170    1.932414
H                 1.165921   -3.015250    0.835776
C                -0.927481   -0.280784    1.357344
H                -0.235125    0.234297    2.031993
H                -1.938725   -0.208514    1.774351
C                -0.538460   -1.740674    1.155627
H                -0.857467   -2.316721    2.030075
H                -1.069138   -2.141296    0.283542
C                 2.148316    2.635796   -3.019762
H                 2.417081    3.157109   -3.944217
H                 2.611854    3.182609   -2.187666
H                 0.784202    2.787862   -0.845284
H                -1.576712   -0.087645   -0.569490
O                 0.129615   -0.553682   -2.452531
O                -2.283135   -0.982538   -1.931455
O                -1.676366    0.476031   -3.843517
O                -1.168505   -1.959238   -3.932927
S                -1.332817   -0.755954   -3.075819
46
[Co(DIM)(SO4)]+ triplet
C                 2.808774   -1.384666   -0.469750
C                 3.247285   -0.610013   -1.669897
N                 1.587903   -1.173441   -0.098949
N                 2.433280    0.323352   -2.032050
C                 4.518364   -0.981665   -2.363736
H                 5.353272   -0.413059   -1.931021
H                 4.724779   -2.045350   -2.217074
H                 4.465685   -0.773702   -3.433918
C                 3.730839   -2.342912    0.205309
H                 3.542229   -3.357739   -0.174138
H                 4.773442   -2.087838    0.002924
H                 3.555010   -2.346744    1.284748
Co                 0.709299    0.325455   -1.066772
N                 0.286106    2.241338   -1.461801
N                -0.956870    0.383932    0.015437
C                -1.149010    2.485710   -1.144585
H                -1.337143    3.562545   -1.092025
H                -1.738836    2.049237   -1.953685
C                -1.412826    1.791960    0.170654
H                -2.473947    1.803749    0.439397
H                -0.831067    2.250663    0.976340
C                 2.648172    1.144947   -3.225037
H                 3.708266    1.159734   -3.483968
H                 2.091351    0.666455   -4.040136
C                 0.666518    2.713210   -2.815616
H                 0.092941    2.123417   -3.534786
H                 0.364679    3.764364   -2.894229
C                 1.015566   -1.926301    1.024715
H                 1.478660   -1.555069    1.948047
H                 1.288178   -2.980236    0.911183
C                -0.962537   -0.353137    1.300525
H                -0.321955    0.184200    2.007879
H                -1.992356   -0.331298    1.676581
C                -0.498994   -1.791843    1.112540
H                -0.823394   -2.379262    1.977170
H                -0.975716   -2.220406    0.222567
C                 2.164943    2.581772   -3.041546
H                 2.419258    3.121509   -3.959453
H                 2.709717    3.059056   -2.216567
H                 0.853530    2.754104   -0.775089
H                -1.614600   -0.101511   -0.629859
O                -0.027679   -0.575602   -2.624396
O                -2.413344   -0.888144   -1.976692
O                -1.821783    0.576811   -3.893181
O                -1.510891   -1.888684   -4.065130
S                -1.514709   -0.697144   -3.174312
46
[Co(DIM)(SO4)]+ quintet
C                 2.819724   -1.316888   -0.458497
C                 3.320473   -0.471655   -1.607134
N                 1.541123   -1.348684   -0.298622
N                 2.393454    0.097653   -2.286198
C                 4.792402   -0.391468   -1.848339
H                 5.049650    0.295693   -2.653975
H                 5.285752   -0.061131   -0.925784
H                 5.181146   -1.390796   -2.082297
C                 3.761872   -2.085692    0.409192
H                 3.472872   -3.144372    0.413391
H                 4.798209   -1.994971    0.086321
H                 3.673798   -1.725778    1.443696
Co                 0.415409   -0.107785   -1.562293
N                 0.443914    2.022852   -1.564376
N                -0.996219    0.282445    0.003367
C                -0.855707    2.479279   -1.019043
H                -0.838182    3.563146   -0.858071
H                -1.627861    2.240161   -1.756371
C                -1.081823    1.733249    0.283145
H                -2.054244    1.984306    0.721797
H                -0.294106    1.984776    1.001096
C                 2.583573    0.901062   -3.490674
H                 3.599289    0.813858   -3.882021
H                 1.892037    0.494190   -4.237967
C                 0.780665    2.621627   -2.878151
H                 0.103717    2.187695   -3.620070
H                 0.591493    3.701510   -2.825359
C                 0.958423   -2.172310    0.765525
H                 1.440775   -1.910519    1.715985
H                 1.200949   -3.221756    0.554706
C                -0.936447   -0.549816    1.226815
H                -0.199253   -0.103337    1.903038
H                -1.915494   -0.511276    1.719554
C                -0.549015   -1.989248    0.892131
H                -0.889065   -2.647178    1.698664
H                -1.056463   -2.305468   -0.028363
C                 2.239631    2.373482   -3.242647
H                 2.455679    2.919298   -4.167206
H                 2.891949    2.776572   -2.457082
H                 1.177401    2.279754   -0.895736
H                -1.845020    0.010262   -0.516406
O                -0.731573   -0.819894   -2.759800
O                -3.044668   -0.466407   -1.928118
O                -2.195637    0.872025   -3.844296
O                -2.624084   -1.571031   -4.121967
S                -2.270133   -0.465680   -3.204946
46
[Co(DIM)(SO4)]- singlet
C                 2.839731   -1.420059   -0.512729
C                 3.306934   -0.608202   -1.563261
N                 1.602693   -1.067570   -0.070434
N                 2.492099    0.434223   -1.844566
C                 4.579467   -0.859541   -2.329799
H                 5.281786   -0.018291   -2.237500
H                 5.086999   -1.763381   -1.987276
H                 4.372049   -0.980839   -3.401723
C                 3.629726   -2.526584    0.135897
H                 3.196055   -3.518608   -0.059115
H                 4.665637   -2.539940   -0.209758
H                 3.646170   -2.401384    1.227337
Co                 0.788817    0.320340   -1.024007
N                 0.293518    2.227239   -1.497316
N                -0.914129    0.384541    0.057058
C                -1.133684    2.448766   -1.170226
H                -1.369419    3.520458   -1.141789
H                -1.727485    1.973375   -1.954837
C                -1.386948    1.781692    0.169617
H                -2.449585    1.818626    0.444169
H                -0.806797    2.278416    0.956790
C                 2.724908    1.179938   -3.080309
H                 3.797030    1.259125   -3.291007
H                 2.273052    0.626335   -3.920184
C                 0.641751    2.668130   -2.862883
H                 0.112124    2.011234   -3.558031
H                 0.290452    3.699107   -3.014924
C                 1.028441   -1.890761    1.000452
H                 1.497835   -1.616204    1.957626
H                 1.260437   -2.949959    0.831963
C                -0.964024   -0.331190    1.342557
H                -0.324341    0.196775    2.060845
H                -1.993606   -0.318708    1.728840
C                -0.484905   -1.763430    1.142495
H                -0.788276   -2.371481    2.003075
H                -0.982833   -2.179417    0.256102
C                 2.150314    2.596423   -3.065317
H                 2.394582    3.067068   -4.025481
H                 2.644629    3.186893   -2.280014
H                 0.838202    2.803666   -0.851837
H                -1.566187   -0.098497   -0.582082
O                -0.095255   -0.502010   -2.738746
O                -2.427829   -0.916575   -1.981243
O                -2.003366    0.571477   -3.919772
O                -1.598130   -1.870433   -4.118383
S                -1.558251   -0.679026   -3.203654
46
[Co(DIM)(SO4)]- AF-singlet
C                 2.838152   -1.436716   -0.516432
C                 3.319824   -0.598110   -1.554707
N                 1.595275   -1.139950   -0.077688
N                 2.531754    0.464080   -1.838431
C                 4.588961   -0.860559   -2.323944
H                 5.297587   -0.024433   -2.231691
H                 5.092032   -1.770324   -1.991179
H                 4.375093   -0.973010   -3.396022
C                 3.633731   -2.554109    0.107752
H                 3.197365   -3.538408   -0.117599
H                 4.672874   -2.559616   -0.226875
H                 3.635623   -2.456174    1.201840
Co                 0.810138    0.391198   -0.966175
N                 0.288968    2.268320   -1.491247
N                -0.908241    0.402341    0.063887
C                -1.148632    2.456625   -1.180722
H                -1.412864    3.521739   -1.163969
H                -1.720626    1.958431   -1.967627
C                -1.404232    1.793242    0.163482
H                -2.470022    1.816431    0.426776
H                -0.839213    2.303776    0.953045
C                 2.754621    1.204165   -3.075274
H                 3.826279    1.300897   -3.287344
H                 2.312667    0.647244   -3.919442
C                 0.644313    2.672074   -2.867818
H                 0.126688    1.987919   -3.545870
H                 0.282002    3.693584   -3.053549
C                 1.027276   -1.922301    1.014950
H                 1.494229   -1.629919    1.970837
H                 1.244163   -2.990669    0.879387
C                -0.949638   -0.319960    1.348047
H                -0.300200    0.202662    2.061802
H                -1.975507   -0.300387    1.743581
C                -0.486855   -1.762120    1.150256
H                -0.807808   -2.359372    2.012120
H                -0.989287   -2.172079    0.263514
C                 2.156873    2.613090   -3.062401
H                 2.397693    3.086028   -4.022364
H                 2.640766    3.212599   -2.277200
H                 0.810593    2.881017   -0.858917
H                -1.540791   -0.093640   -0.586869
O                -0.110006   -0.563900   -2.745803
O                -2.442833   -0.901859   -1.967149
O                -1.992128    0.539649   -3.935589
O                -1.666865   -1.917008   -4.095049
S                -1.569402   -0.710732   -3.199716
46
[Co(DIM)(SO4)]- triplet
C                 2.830341   -1.458049   -0.537907
C                 3.318698   -0.611853   -1.565216
N                 1.556732   -1.212471   -0.150520
N                 2.536209    0.456753   -1.844443
C                 4.582799   -0.879779   -2.341053
H                 5.292645   -0.043158   -2.264100
H                 5.087621   -1.787326   -2.004264
H                 4.359292   -1.002781   -3.410334
C                 3.646928   -2.534758    0.128912
H                 3.223464   -3.534552   -0.048254
H                 4.683963   -2.538944   -0.212564
H                 3.655058   -2.388146    1.217982
Co                 0.825972    0.405920   -0.937642
N                 0.292669    2.279069   -1.476097
N                -0.905678    0.395979    0.065528
C                -1.148346    2.456215   -1.173365
H                -1.420252    3.519282   -1.152517
H                -1.711559    1.958282   -1.966843
C                -1.410099    1.784394    0.165881
H                -2.477989    1.800314    0.420633
H                -0.854675    2.294391    0.962665
C                 2.748907    1.197961   -3.081122
H                 3.818914    1.286476   -3.305705
H                 2.291765    0.651577   -3.924219
C                 0.651566    2.682124   -2.852246
H                 0.128655    2.001689   -3.529872
H                 0.295395    3.706017   -3.036500
C                 1.026691   -1.918630    1.008824
H                 1.504363   -1.552911    1.935510
H                 1.262024   -2.989734    0.944647
C                -0.961368   -0.332257    1.346240
H                -0.325568    0.192573    2.070782
H                -1.992693   -0.318276    1.727455
C                -0.487295   -1.772484    1.160392
H                -0.792789   -2.356703    2.036805
H                -0.995821   -2.201916    0.286286
C                 2.163408    2.612164   -3.051506
H                 2.404214    3.093206   -4.007470
H                 2.655329    3.199429   -2.261977
H                 0.807850    2.896325   -0.841866
H                -1.523504   -0.099726   -0.600924
O                -0.103177   -0.550116   -2.798037
O                -2.421741   -0.894670   -1.981633
O                -2.005120    0.560878   -3.946932
O                -1.686904   -1.895225   -4.129476
S                -1.566510   -0.694799   -3.227322
46
[Co(DIM)(SO4)]- AF-triplet
C                 3.059195   -1.238283   -0.211322
C                 3.522648   -0.550387   -1.381309
N                 1.732452   -1.178488    0.019908
N                 2.561139   -0.067355   -2.182840
C                 4.985590   -0.334399   -1.687229
H                 5.192529    0.735890   -1.822116
H                 5.638968   -0.696661   -0.892138
H                 5.280116   -0.832468   -2.622293
C                 3.957694   -2.011826    0.718742
H                 3.620336   -3.055582    0.792622
H                 4.999847   -2.024649    0.395563
H                 3.917850   -1.602889    1.739155
Co                 0.705059   -0.123279   -1.360128
N                 0.534535    2.030043   -1.562768
N                -0.962479    0.298325    0.025299
C                -0.863113    2.386421   -1.250196
H                -1.003377    3.476599   -1.205742
H                -1.491918    1.981995   -2.048712
C                -1.222183    1.747784    0.088504
H                -2.266251    1.969876    0.353052
H                -0.579575    2.172353    0.870473
C                 2.859270    0.784501   -3.325958
H                 3.910469    0.727370   -3.633192
H                 2.257361    0.437604   -4.178294
C                 1.009388    2.540877   -2.863287
H                 0.414297    2.055160   -3.645392
H                 0.827276    3.624929   -2.926907
C                 1.182166   -1.865286    1.180266
H                 1.599673   -1.441348    2.109166
H                 1.465449   -2.929787    1.177905
C                -0.879328   -0.337885    1.349805
H                -0.201606    0.261982    1.971586
H                -1.864311   -0.329884    1.842624
C                -0.345019   -1.770637    1.250158
H                -0.669874   -2.330579    2.136056
H                -0.791926   -2.261690    0.374466
C                 2.500207    2.261309   -3.075528
H                 2.826058    2.840602   -3.949232
H                 3.065792    2.632704   -2.208603
H                 1.127268    2.439850   -0.838209
H                -1.728690   -0.131712   -0.504901
O                -1.894330    0.463468   -3.943853
O                -0.541590   -1.163369   -2.645748
O                -2.874371   -0.652094   -1.950554
O                -2.425624   -1.962619   -4.010414
S                -1.970626   -0.818232   -3.152880
46
[Co(DIM)(SO4)]- quintet
C                 2.839758   -1.362779   -0.524117
C                 3.265209   -0.597357   -1.655524
N                 1.504645   -1.453591   -0.321293
N                 2.285183   -0.118325   -2.448967
C                 4.717710   -0.312355   -1.956686
H                 4.871107    0.764094   -2.111855
H                 5.384776   -0.626128   -1.151804
H                 5.043155   -0.812164   -2.881490
C                 3.784710   -2.063491    0.418523
H                 3.480590   -3.112281    0.543553
H                 4.820645   -2.055769    0.074962
H                 3.752506   -1.613221    1.422138
Co                 0.466502   -0.126331   -1.481380
N                 0.465562    2.054923   -1.529881
N                -1.063874    0.276991    0.004305
C                -0.864110    2.483266   -1.054686
H                -0.903574    3.568995   -0.882517
H                -1.590135    2.220931   -1.829995
C                -1.167004    1.731114    0.239674
H                -2.154700    2.017581    0.628106
H                -0.416860    2.001574    0.993571
C                 2.557122    0.810710   -3.531709
H                 3.573470    0.701250   -3.932886
H                 1.863389    0.584170   -4.354388
C                 0.891961    2.656511   -2.806253
H                 0.213739    2.292858   -3.586628
H                 0.792246    3.752418   -2.758205
C                 0.981189   -2.141964    0.844861
H                 1.450852   -1.773835    1.773436
H                 1.205791   -3.221245    0.800111
C                -0.975131   -0.517425    1.246861
H                -0.240156   -0.032636    1.902353
H                -1.941401   -0.502348    1.772996
C                -0.536830   -1.963763    0.977040
H                -0.876394   -2.589678    1.811762
H                -1.037855   -2.330709    0.070297
C                 2.340931    2.285397   -3.138497
H                 2.663436    2.913253   -3.979485
H                 2.983306    2.531192   -2.280041
H                 1.151201    2.323634   -0.820055
H                -1.893496   -0.024211   -0.521967
O                -0.750442   -0.994880   -2.880353
O                -3.034963   -0.572243   -1.983607
O                -2.124141    0.859072   -3.798374
O                -2.720618   -1.509683   -4.261050
S                -2.198620   -0.539767   -3.244240
51
[Co(DIM)(SO4)2]- singlet
C                 2.725785   -1.487867   -0.586623
C                 3.201303   -0.624283   -1.706700
N                 1.548967   -1.206854   -0.145780
N                 2.517924    0.451781   -1.887690
C                 4.368030   -1.043382   -2.547738
H                 5.285878   -0.561041   -2.183907
H                 4.509189   -2.125924   -2.501955
H                 4.216743   -0.747057   -3.589312
C                 3.596036   -2.560586   -0.008728
H                 3.189037   -3.550512   -0.255808
H                 4.618302   -2.494997   -0.384185
H                 3.607877   -2.472347    1.083737
Co                 0.840974    0.500602   -0.842416
N                 0.257437    2.267795   -1.448309
N                -0.868656    0.426328    0.111258
C                -1.196082    2.418046   -1.192047
H                -1.467025    3.479672   -1.205355
H                -1.739074    1.897634   -1.983421
C                -1.457578    1.787382    0.162700
H                -2.529232    1.720131    0.381042
H                -0.961826    2.343037    0.961530
C                 2.828084    1.336301   -3.016817
H                 3.913671    1.450550   -3.096562
H                 2.476062    0.831653   -3.926155
C                 0.659978    2.675245   -2.810220
H                 0.218629    1.973599   -3.521520
H                 0.249530    3.676145   -2.995511
C                 1.028048   -1.920648    1.023802
H                 1.586467   -1.555781    1.896481
H                 1.242561   -2.989189    0.917001
C                -0.873370   -0.260079    1.420750
H                -0.197130    0.277937    2.088578
H                -1.892474   -0.203833    1.824092
C                -0.464788   -1.718723    1.248146
H                -0.727751   -2.267201    2.159033
H                -1.033920   -2.161019    0.421364
C                 2.180936    2.711110   -2.910450
H                 2.462201    3.265411   -3.812245
H                 2.589323    3.253112   -2.048570
H                 0.744863    2.897974   -0.787534
H                -1.457218   -0.134652   -0.529247
O                 0.183939   -0.385597   -2.443778
O                -2.153244   -1.060535   -1.873248
O                -1.726713    0.391720   -3.838708
O                -0.980325   -1.977298   -3.864533
S                -1.224241   -0.764545   -3.028482
O                 3.269475    2.571980    2.050792
O                 0.840892    2.514709    2.574686
O                 1.637417    3.664435    0.527670
O                 1.799365    1.174792    0.710244
S                 1.882950    2.530910    1.498561
51
[Co(DIM)(SO4)2]- triplet
C                 2.773268   -1.497778   -0.583161
C                 3.225894   -0.659620   -1.729929
N                 1.605918   -1.201737   -0.119843
N                 2.530889    0.409163   -1.927193
C                 4.391666   -1.092686   -2.560931
H                 5.322165   -0.704754   -2.123276
H                 4.457244   -2.184328   -2.575946
H                 4.306918   -0.723038   -3.584869
C                 3.643298   -2.573104   -0.013833
H                 3.221865   -3.559277   -0.252175
H                 4.658803   -2.517467   -0.408529
H                 3.673036   -2.480777    1.077646
Co                 0.867103    0.485987   -0.844291
N                 0.262142    2.272704   -1.436515
N                -0.871148    0.419145    0.102720
C                -1.194899    2.415700   -1.189578
H                -1.465970    3.477260   -1.203130
H                -1.728532    1.895401   -1.987395
C                -1.460940    1.780894    0.159892
H                -2.532996    1.707118    0.374255
H                -0.967564    2.330886    0.964008
C                 2.818968    1.300508   -3.056024
H                 3.902556    1.401992   -3.166696
H                 2.426808    0.815649   -3.959233
C                 0.677781    2.684103   -2.792474
H                 0.212272    2.004739   -3.511027
H                 0.292484    3.697992   -2.961105
C                 1.079720   -1.896645    1.057098
H                 1.607002   -1.491968    1.931406
H                 1.321534   -2.961622    0.982747
C                -0.879943   -0.282561    1.402797
H                -0.237478    0.272591    2.090596
H                -1.909640   -0.259868    1.781959
C                -0.425719   -1.728885    1.234682
H                -0.702257   -2.286102    2.135828
H                -0.957590   -2.182872    0.389047
C                 2.198763    2.685564   -2.903753
H                 2.482106    3.256986   -3.793807
H                 2.627321    3.196433   -2.032348
H                 0.749455    2.885289   -0.748529
H                -1.443706   -0.134461   -0.569036
O                 0.105273   -0.507578   -2.528652
O                -2.265872   -0.901550   -1.920972
O                -1.710462    0.442832   -3.933300
O                -1.266906   -2.001686   -3.913012
S                -1.323439   -0.745924   -3.101087
O                 3.204625    2.854400    2.171366
O                 0.794680    2.485504    2.659229
O                 1.472078    3.715154    0.613200
O                 1.914055    1.281461    0.797039
S                 1.844599    2.616877    1.594048
51
[Co(DIM)(SO4)2]- quintet
C                 2.807440   -1.516920   -0.551684
C                 3.247416   -0.685992   -1.739624
N                 1.632284   -1.270020   -0.096631
N                 2.593247    0.400759   -1.939868
C                 4.385455   -1.180771   -2.578997
H                 5.337929   -0.867382   -2.129379
H                 4.382291   -2.274701   -2.615784
H                 4.329787   -0.781278   -3.594235
C                 3.754511   -2.540440   -0.003737
H                 3.677703   -3.466258   -0.590572
H                 4.786027   -2.182744   -0.085869
H                 3.530013   -2.767596    1.040778
Co                 0.821175    0.514323   -0.832758
N                 0.221375    2.416909   -1.432356
N                -1.030652    0.423010    0.128406
C                -1.234936    2.487805   -1.175884
H                -1.578414    3.529838   -1.163025
H                -1.745036    1.959437   -1.985992
C                -1.531330    1.815647    0.171242
H                -2.608917    1.838231    0.376965
H                -1.008726    2.334029    0.980331
C                 2.812039    1.276576   -3.092255
H                 3.885586    1.385049   -3.281704
H                 2.367395    0.783477   -3.966831
C                 0.661450    2.746918   -2.803765
H                 0.175923    2.047660   -3.489917
H                 0.330773    3.765054   -3.051531
C                 1.077090   -1.903952    1.101095
H                 1.579950   -1.460336    1.970562
H                 1.306541   -2.975129    1.096385
C                -0.959287   -0.283941    1.424243
H                -0.304562    0.292189    2.083968
H                -1.962285   -0.317658    1.871375
C                -0.441525   -1.720026    1.234114
H                -0.740325   -2.300781    2.114215
H                -0.944092   -2.168813    0.367578
C                 2.193816    2.670522   -2.915992
H                 2.492440    3.248481   -3.797973
H                 2.641474    3.162345   -2.042624
H                 0.701920    3.049257   -0.776779
H                -1.622758   -0.124826   -0.511286
O                 0.081803   -0.278303   -2.435672
O                -2.208898   -1.133190   -1.961220
O                -1.801371    0.372718   -3.894411
O                -0.912222   -1.952509   -3.915574
S                -1.276685   -0.769552   -3.085335
O                 3.293143    2.472706    2.070698
O                 0.875471    2.606925    2.659902
O                 1.720540    3.725008    0.609916
O                 1.641570    1.237975    0.758423
S                 1.893673    2.576317    1.566983
48
[Co(DIM)(SO4)(OH)] singlet
C                 2.741048   -1.453678   -0.580768
C                 3.206316   -0.615416   -1.723945
N                 1.570342   -1.150755   -0.133150
N                 2.509798    0.449092   -1.927383
C                 4.371680   -1.044480   -2.562017
H                 5.281977   -0.521693   -2.237126
H                 4.542361   -2.119573   -2.469175
H                 4.195530   -0.800346   -3.613559
C                 3.608752   -2.530907   -0.007481
H                 3.247934   -3.516493   -0.332730
H                 4.645184   -2.417010   -0.330273
H                 3.567678   -2.503922    1.086131
Co                 0.833940    0.503030   -0.893168
N                 0.244370    2.268053   -1.532930
N                -0.892020    0.440883    0.051533
C                -1.204626    2.430532   -1.259357
H                -1.476583    3.491397   -1.283724
H                -1.753304    1.897565   -2.038766
C                -1.447675    1.812788    0.104908
H                -2.513734    1.781111    0.355843
H                -0.912458    2.367322    0.881641
C                 2.805161    1.304114   -3.083288
H                 3.889412    1.415625   -3.182730
H                 2.440343    0.774945   -3.973553
C                 0.642341    2.664894   -2.899255
H                 0.190907    1.954724   -3.595451
H                 0.238446    3.665892   -3.096920
C                 1.034937   -1.854254    1.037809
H                 1.554943   -1.453889    1.918996
H                 1.279653   -2.918353    0.962710
C                -0.919242   -0.240446    1.360213
H                -0.268970    0.308601    2.047333
H                -1.946983   -0.203039    1.743145
C                -0.469713   -1.689457    1.210083
H                -0.748841   -2.240401    2.114676
H                -0.998752   -2.149629    0.366564
C                 2.162211    2.684219   -3.010470
H                 2.439453    3.211254   -3.929729
H                 2.582289    3.252017   -2.169523
H                 0.748112    2.869552   -0.875275
H                -1.486681   -0.111050   -0.591915
O                 0.165165   -0.462253   -2.490183
O                -2.186700   -1.064416   -1.924837
O                -1.717235    0.369374   -3.893063
O                -1.047331   -2.022410   -3.916557
S                -1.243356   -0.799676   -3.079477
O                 1.601867    1.442284    0.539704
H                 2.407934    0.953037    0.771767
48
[Co(DIM)(SO4)(OH)] triplet
C                 2.787411   -1.532153   -0.523149
C                 3.216341   -0.669962   -1.675263
N                 1.579500   -1.336464   -0.135258
N                 2.503522    0.385073   -1.889659
C                 4.381557   -1.068876   -2.528162
H                 5.172132   -0.309091   -2.472603
H                 4.790439   -2.032453   -2.220750
H                 4.059150   -1.130731   -3.574904
C                 3.756493   -2.501309    0.080163
H                 3.770623   -3.429008   -0.508408
H                 4.769609   -2.085860    0.065794
H                 3.476305   -2.744612    1.107728
Co                 0.824258    0.488986   -0.883836
N                 0.202834    2.413538   -1.551676
N                -0.900447    0.460997    0.044756
C                -1.237440    2.502492   -1.248299
H                -1.587028    3.542699   -1.230032
H                -1.780526    1.959728   -2.026048
C                -1.440017    1.842189    0.114159
H                -2.499965    1.809157    0.390749
H                -0.887610    2.382249    0.889149
C                 2.736587    1.219270   -3.078803
H                 3.814397    1.294661   -3.255190
H                 2.297898    0.680233   -3.928369
C                 0.631252    2.747844   -2.916865
H                 0.138378    2.052260   -3.601052
H                 0.322112    3.771643   -3.171602
C                 1.006566   -1.996760    1.034185
H                 1.531806   -1.627200    1.925504
H                 1.182249   -3.077184    0.974906
C                -0.895451   -0.257250    1.340728
H                -0.216962    0.266121    2.019395
H                -1.911476   -0.201864    1.751622
C                -0.494698   -1.727971    1.168161
H                -0.838030   -2.274320    2.053589
H                -1.026291   -2.144607    0.303358
C                 2.156974    2.635131   -3.009381
H                 2.482090    3.134919   -3.928789
H                 2.612666    3.180583   -2.171744
H                 0.704020    3.017063   -0.898309
H                -1.502131   -0.076516   -0.606661
O                 0.104573   -0.385379   -2.514340
O                -2.255993   -0.948573   -1.952007
O                -1.749353    0.426761   -3.954874
O                -1.119289   -1.976879   -3.908927
S                -1.306740   -0.729160   -3.110073
O                 1.598306    1.320482    0.594897
H                 2.555278    1.158865    0.531469
48
[Co(DIM)(SO4)(OH)] quintet
C                 2.823778   -1.490360   -0.579176
C                 3.249541   -0.679631   -1.787064
N                 1.675651   -1.197870   -0.081412
N                 2.605754    0.412461   -1.989544
C                 4.359289   -1.204828   -2.646421
H                 5.327876   -0.926869   -2.208090
H                 4.320726   -2.297895   -2.690766
H                 4.302456   -0.797427   -3.658264
C                 3.746890   -2.555011   -0.069936
H                 3.624540   -3.467151   -0.670126
H                 4.787686   -2.231154   -0.173001
H                 3.542514   -2.791921    0.976299
Co                 0.879008    0.589460   -0.815464
N                 0.213359    2.459864   -1.514312
N                -1.006092    0.456546    0.080485
C                -1.248086    2.489817   -1.266217
H                -1.628157    3.518619   -1.282477
H                -1.727817    1.923904   -2.068794
C                -1.537533    1.836664    0.091731
H                -2.616887    1.842245    0.290413
H                -1.031697    2.387110    0.891680
C                 2.804128    1.261612   -3.165404
H                 3.874868    1.373493   -3.369206
H                 2.355338    0.743197   -4.022687
C                 0.647590    2.735351   -2.901195
H                 0.161259    1.999374   -3.546015
H                 0.309109    3.737810   -3.196667
C                 1.115915   -1.825184    1.118015
H                 1.595686   -1.356581    1.989255
H                 1.363071   -2.891731    1.137851
C                -0.956417   -0.235571    1.383555
H                -0.325615    0.353074    2.059134
H                -1.966938   -0.281140    1.812269
C                -0.408762   -1.664734    1.224611
H                -0.711438   -2.237253    2.108648
H                -0.888581   -2.134984    0.356938
C                 2.179234    2.657480   -3.021702
H                 2.468744    3.210993   -3.922244
H                 2.636170    3.177723   -2.168598
H                 0.661155    3.138242   -0.895582
H                -1.571706   -0.111799   -0.567455
O                 0.129871   -0.297267   -2.456692
O                -2.160411   -1.140511   -1.967748
O                -1.756187    0.331827   -3.926004
O                -0.873986   -1.993441   -3.912411
S                -1.215390   -0.791635   -3.093271
O                 1.617827    1.497460    0.638756
H                 1.768549    0.896381    1.389583
49
[Co(DIM)(SO4)(H2O)]+ singlet
C                 2.749439   -1.439112   -0.564907
C                 3.211170   -0.610616   -1.718021
N                 1.565428   -1.159868   -0.139754
N                 2.501494    0.440370   -1.947282
C                 4.381921   -1.039389   -2.544872
H                 5.271513   -0.459247   -2.262624
H                 4.597835   -2.099156   -2.393451
H                 4.181204   -0.858208   -3.605139
C                 3.635800   -2.491170    0.020336
H                 3.381326   -3.470940   -0.407634
H                 4.683853   -2.279855   -0.204802
H                 3.501526   -2.546314    1.103943
Co                 0.820429    0.484467   -0.921100
N                 0.248654    2.261576   -1.551231
N                -0.886416    0.457796    0.057157
C                -1.195214    2.448981   -1.248398
H                -1.442032    3.515146   -1.270818
H                -1.769006    1.925507   -2.015229
C                -1.417823    1.841794    0.123239
H                -2.478194    1.820861    0.395079
H                -0.859638    2.388589    0.889499
C                 2.782806    1.275536   -3.122295
H                 3.866010    1.376556   -3.238561
H                 2.397958    0.732875   -3.995458
C                 0.632124    2.647384   -2.928364
H                 0.168115    1.936402   -3.614042
H                 0.228540    3.648879   -3.119785
C                 1.012139   -1.869839    1.022035
H                 1.524422   -1.479433    1.912682
H                 1.253028   -2.933506    0.936249
C                -0.936357   -0.250448    1.355601
H                -0.301860    0.280201    2.074585
H                -1.970777   -0.210369    1.716532
C                -0.493565   -1.698542    1.178771
H                -0.786543   -2.265459    2.068480
H                -1.016008   -2.135133    0.319309
C                 2.150022    2.659944   -3.055161
H                 2.418594    3.177057   -3.982141
H                 2.583317    3.232888   -2.223977
H                 0.758116    2.884001   -0.916805
H                -1.499111   -0.077144   -0.586041
O                 0.175575   -0.466914   -2.446509
O                -2.196236   -1.030010   -1.889310
O                -1.699006    0.404065   -3.849557
O                -1.047577   -1.994578   -3.875727
S                -1.258743   -0.776776   -3.044732
O                 1.699440    1.473794    0.564581
H                 2.648513    1.575508    0.351639
H                 1.685402    0.992418    1.414636
49
[Co(DIM)(SO4)(H2O)]+ triplet
C                 2.796497   -1.425343   -0.542802
C                 3.235914   -0.627536   -1.724770
N                 1.595062   -1.176770   -0.137804
N                 2.467862    0.367790   -2.019172
C                 4.464683   -1.022103   -2.480520
H                 5.326236   -0.451809   -2.105825
H                 4.672662   -2.085308   -2.336982
H                 4.350468   -0.818721   -3.547813
C                 3.712424   -2.416518    0.095714
H                 3.505971   -3.419096   -0.305166
H                 4.755476   -2.170646   -0.117476
H                 3.556106   -2.441851    1.177444
Co                 0.778003    0.409399   -1.004856
N                 0.249425    2.268409   -1.535628
N                -0.918519    0.434604    0.027227
C                -1.191482    2.467997   -1.225588
H                -1.424914    3.537556   -1.221812
H                -1.770543    1.970277   -2.006455
C                -1.419794    1.829298    0.127379
H                -2.478787    1.818903    0.405709
H                -0.846401    2.342431    0.905254
C                 2.705625    1.198627   -3.204971
H                 3.779707    1.262040   -3.395981
H                 2.231414    0.682220   -4.049204
C                 0.631962    2.682046   -2.903802
H                 0.105836    2.028664   -3.603383
H                 0.286310    3.713094   -3.047820
C                 1.043283   -1.865345    1.034795
H                 1.528411   -1.437489    1.922989
H                 1.310048   -2.925165    0.980452
C                -0.944665   -0.285968    1.318975
H                -0.325097    0.261071    2.037958
H                -1.981417   -0.271682    1.676361
C                -0.470086   -1.724874    1.150823
H                -0.775625   -2.295079    2.033840
H                -0.961923   -2.174299    0.279368
C                 2.143344    2.612053   -3.079072
H                 2.405623    3.136870   -4.003376
H                 2.636153    3.139389   -2.251671
H                 0.789781    2.832965   -0.871709
H                -1.543503   -0.079836   -0.629703
O                 0.023325   -0.557139   -2.581178
O                -2.362689   -0.864734   -1.963449
O                -1.759528    0.481200   -3.961264
O                -1.410794   -1.982009   -3.970098
S                -1.435046   -0.735771   -3.152054
O                 1.875847    1.548542    0.652554
H                 2.823409    1.391602    0.488411
H                 1.695550    1.078613    1.486778
49
[Co(DIM)(SO4)(H2O)]+ quintet
C                 2.856114   -1.420278   -0.525846
C                 3.325849   -0.621775   -1.722472
N                 1.613768   -1.285148   -0.213392
N                 2.518091    0.300494   -2.111107
C                 4.640847   -0.979426   -2.337184
H                 5.453537   -0.651087   -1.675174
H                 4.716269   -2.069502   -2.423675
H                 4.777891   -0.532047   -3.321653
C                 3.795975   -2.291771    0.243060
H                 3.454449   -3.334505    0.193360
H                 4.819795   -2.230481   -0.125659
H                 3.771195   -1.996719    1.300233
Co                 0.634171    0.241238   -1.219269
N                 0.266818    2.290990   -1.557910
N                -1.015009    0.394333    0.057512
C                -1.151209    2.501854   -1.183495
H                -1.377381    3.572839   -1.122134
H                -1.773924    2.054409   -1.963046
C                -1.388315    1.825067    0.167211
H                -2.436415    1.927379    0.470936
H                -0.753108    2.279419    0.932546
C                 2.716374    1.148896   -3.289337
H                 3.775610    1.216749   -3.549558
H                 2.188805    0.658453   -4.117976
C                 0.655022    2.713737   -2.919212
H                 0.099075    2.097952   -3.631703
H                 0.365798    3.762965   -3.063749
C                 1.060123   -1.950762    0.969483
H                 1.574101   -1.549015    1.854925
H                 1.302132   -3.019086    0.917410
C                -0.923779   -0.330488    1.343902
H                -0.231374    0.212731    1.995725
H                -1.911821   -0.327239    1.821030
C                -0.451271   -1.771918    1.120004
H                -0.748049   -2.367943    1.989783
H                -0.969083   -2.192213    0.248003
C                 2.168841    2.571674   -3.108162
H                 2.444134    3.120727   -4.015285
H                 2.683907    3.058200   -2.268578
H                 0.845212    2.800413   -0.887747
H                -1.729932   -0.077887   -0.516400
O                -0.250445   -0.369147   -2.680570
O                -2.591901   -0.876082   -2.007218
O                -2.128506    0.590004   -3.962679
O                -1.612280   -1.848164   -4.079313
S                -1.759341   -0.646032   -3.226401
O                 1.685469    1.345747    0.570925
H                 2.546041    1.589308    0.182917
H                 1.909337    0.703708    1.267570
49
[Co(DIM)(OTf)]2+ singlet
C                 2.514994   -1.495291   -0.633735
C                 3.067797   -0.668319   -1.747752
N                 1.378290   -1.092076   -0.165456
N                 2.477039    0.465492   -1.914142
C                 4.186979   -1.192442   -2.583735
H                 5.147007   -0.931517   -2.116483
H                 4.127482   -2.283011   -2.640767
H                 4.159831   -0.776567   -3.592177
C                 3.235452   -2.699056   -0.132830
H                 2.710121   -3.595554   -0.493958
H                 4.266916   -2.723729   -0.486053
H                 3.218960   -2.720790    0.961566
Co                 0.789961    0.616353   -0.910072
N                 0.419604    2.495343   -1.384426
N                -0.937022    0.683744    0.046136
C                -1.026174    2.765990   -1.165189
H                -1.200558    3.845751   -1.144057
H                -1.575188    2.322540   -2.000239
C                -1.382035    2.104524    0.145626
H                -2.455548    2.137554    0.351348
H                -0.836074    2.566941    0.973629
C                 2.854576    1.357588   -3.020021
H                 3.940258    1.329242   -3.140093
H                 2.394734    0.950471   -3.929024
C                 0.906801    2.978126   -2.698553
H                 0.370882    2.422519   -3.472372
H                 0.640611    4.038329   -2.774445
C                 0.765524   -1.822967    0.959046
H                 1.347038   -1.566172    1.853747
H                 0.878979   -2.895867    0.782172
C                -0.987659   -0.015801    1.357004
H                -0.263562    0.466244    2.021499
H                -1.993625    0.135218    1.764519
C                -0.703850   -1.499821    1.186569
H                -1.001560   -2.018144    2.103404
H                -1.313962   -1.900632    0.369505
C                 2.412606    2.800717   -2.813183
H                 2.759811    3.365731   -3.683970
H                 2.903331    3.227769   -1.928837
H                 0.945529    2.996425   -0.654931
H                -1.591008    0.196703   -0.579109
O                -1.340221   -0.884719   -4.422989
O                -0.004437    0.041117   -2.588536
O                -2.091056   -1.219163   -2.030312
S                -1.002648   -1.047236   -3.007559
C                 0.018195   -2.621051   -2.916208
F                 0.027283   -3.093370   -1.666214
F                 1.276589   -2.367239   -3.297020
F                -0.516098   -3.528985   -3.726782
49
[Co(DIM)(OTf)]2+ triplet
C                 2.415407   -1.551389   -0.883385
C                 2.897340   -0.685851   -1.996976
N                 1.360327   -1.112862   -0.272245
N                 2.365457    0.492068   -2.031984
C                 3.889929   -1.193703   -2.985921
H                 4.904057   -0.913952   -2.666605
H                 3.840314   -2.283264   -3.049701
H                 3.706102   -0.762204   -3.972776
C                 3.112664   -2.824499   -0.546724
H                 2.550512   -3.657094   -0.995335
H                 4.128546   -2.831044   -0.945998
H                 3.142398   -2.975388    0.535730
Co                 0.738449    0.623867   -0.924732
N                 0.328573    2.530744   -1.314753
N                -0.985799    0.648125    0.070033
C                -1.119694    2.768918   -1.062490
H                -1.308075    3.845117   -1.005677
H                -1.673353    2.341873   -1.902561
C                -1.444217    2.059371    0.230001
H                -2.514646    2.069106    0.454320
H                -0.889369    2.494772    1.066207
C                 2.700845    1.438274   -3.102615
H                 3.780509    1.396818   -3.272733
H                 2.194472    1.090526   -4.011687
C                 0.792449    3.064706   -2.617987
H                 0.225906    2.557299   -3.402804
H                 0.543826    4.131959   -2.632171
C                 0.784288   -1.865718    0.854367
H                 1.367708   -1.597666    1.744083
H                 0.913062   -2.934440    0.667580
C                -1.017519   -0.117921    1.341125
H                -0.313106    0.351903    2.034162
H                -2.031010   -0.019400    1.747127
C                -0.693683   -1.583183    1.095791
H                -0.978528   -2.153538    1.985172
H                -1.291980   -1.957744    0.258081
C                 2.292757    2.871951   -2.787443
H                 2.622086    3.488044   -3.629843
H                 2.818317    3.229315   -1.892358
H                 0.860001    3.008605   -0.574156
H                -1.624322    0.178818   -0.590208
O                -0.204749    0.063854   -2.732623
O                -2.300726   -1.112393   -2.103911
O                -1.665471   -0.821175   -4.528525
S                -1.245019   -0.963052   -3.128807
C                -0.271442   -2.563925   -3.073969
F                -0.893751   -3.492177   -3.797428
F                -0.159017   -2.996682   -1.810021
F                 0.959566   -2.367082   -3.568624
49
[Co(DIM)(OTf)]2+ quintet
C                 2.424973   -1.344515   -0.455039
C                 3.016895   -0.615018   -1.641997
N                 1.203906   -1.057562   -0.164158
N                 2.295310    0.334723   -2.114521
C                 4.325093   -1.106136   -2.169396
H                 5.117985   -0.874801   -1.446319
H                 4.280526   -2.197998   -2.260697
H                 4.582691   -0.676505   -3.136123
C                 3.210591   -2.393940    0.255507
H                 2.927459   -3.372610   -0.161358
H                 4.284570   -2.256961    0.122531
H                 2.967497   -2.402037    1.321888
Co                 0.317691    0.356360   -1.356521
N                 0.603694    2.484123   -1.320105
N                -1.111909    0.919813    0.139801
C                -0.639431    3.092290   -0.789607
H                -0.472474    4.159575   -0.606113
H                -1.416197    2.977045   -1.552566
C                -1.006966    2.356061    0.479222
H                -1.949569    2.723430    0.898581
H                -0.215871    2.464548    1.227645
C                 2.601025    1.122579   -3.304342
H                 3.621742    0.954081   -3.651613
H                 1.904199    0.785578   -4.082391
C                 0.975519    2.995944   -2.659666
H                 0.243733    2.604992   -3.374609
H                 0.878914    4.089216   -2.633936
C                 0.485649   -1.806729    0.875700
H                 0.968145   -1.608295    1.841034
H                 0.596750   -2.875817    0.662360
C                -1.211287    0.032050    1.325075
H                -0.455791    0.359231    2.046532
H                -2.200186    0.176419    1.775138
C                -0.989276   -1.430950    0.946813
H                -1.446327   -2.066085    1.712554
H                -1.486771   -1.656205   -0.005858
C                 2.396836    2.615838   -3.045333
H                 2.647214    3.144676   -3.970705
H                 3.092444    2.959306   -2.269172
H                 1.371022    2.642755   -0.658959
H                -1.962170    0.786678   -0.418612
O                -1.407878   -1.509926   -4.889388
O                -0.555007   -0.351133   -2.886846
O                -2.181236   -2.236055   -2.594508
S                -1.143397   -1.664468   -3.457993
C                 0.342913   -2.794031   -3.311865
F                 0.506940   -3.153544   -2.034553
F                 1.440111   -2.157833   -3.733743
F                 0.140604   -3.877240   -4.057221
49
[Co(DIM)(OTf)] singlet
C                 2.601932   -1.484591   -0.584970
C                 3.137413   -0.696685   -1.637600
N                 1.446864   -0.996982   -0.096584
N                 2.460930    0.438134   -1.846944
C                 4.305462   -1.111721   -2.490404
H                 5.137408   -0.397654   -2.415507
H                 4.678968   -2.099302   -2.214107
H                 4.008955   -1.147755   -3.547225
C                 3.245327   -2.734138   -0.048250
H                 2.685285   -3.633731   -0.346552
H                 4.272881   -2.843884   -0.401306
H                 3.269704   -2.722557    1.048687
Co                 0.789761    0.520585   -0.960527
N                 0.487777    2.486585   -1.355175
N                -0.939683    0.677763    0.068313
C                -0.933337    2.801327   -1.085064
H                -1.097454    3.884766   -1.028413
H                -1.524379    2.395795   -1.911972
C                -1.299432    2.108744    0.214403
H                -2.363712    2.228113    0.452617
H                -0.705302    2.518625    1.039107
C                 2.781264    1.242588   -3.024420
H                 3.848392    1.176321   -3.261011
H                 2.232329    0.832922   -3.887618
C                 0.935431    2.986105   -2.671337
H                 0.347348    2.471839   -3.437132
H                 0.728395    4.063186   -2.741451
C                 0.801042   -1.773880    0.970905
H                 1.297043   -1.543153    1.925451
H                 0.940776   -2.845888    0.793807
C                -1.063519   -0.062393    1.340368
H                -0.391521    0.404154    2.069866
H                -2.092671    0.026572    1.714991
C                -0.696347   -1.522516    1.116807
H                -1.044508   -2.113910    1.971925
H                -1.222744   -1.889624    0.227913
C                 2.422351    2.719815   -2.866842
H                 2.748988    3.242237   -3.774121
H                 2.982571    3.147293   -2.022994
H                 1.040944    2.980104   -0.650366
H                -1.621721    0.263113   -0.573880
O                -1.648859   -1.094667   -4.566905
O                -0.405561    0.156480   -2.817614
O                -2.272671   -1.366453   -2.150600
S                -1.222976   -1.052597   -3.151063
C                -0.014096   -2.477119   -3.011848
F                 0.103416   -2.896674   -1.745781
F                 1.193424   -2.108453   -3.462431
F                -0.450992   -3.505922   -3.752602
49
[Co(DIM)(OTf)] AF-singlet
C                 2.461782   -1.546795   -0.894342
C                 2.985305   -0.676645   -1.884049
N                 1.367409   -1.083595   -0.255983
N                 2.396958    0.539081   -1.941270
C                 4.058379   -1.068311   -2.864721
H                 4.940679   -0.417134   -2.785347
H                 4.385044   -2.101000   -2.731653
H                 3.683885   -0.967690   -3.893280
C                 3.044182   -2.896965   -0.570717
H                 2.379764   -3.700815   -0.922068
H                 4.026019   -3.044558   -1.024510
H                 3.156112   -3.026138    0.513183
Co                 0.746610    0.601294   -0.946889
N                 0.367875    2.545878   -1.326742
N                -0.968508    0.660152    0.096728
C                -1.057655    2.802910   -1.011464
H                -1.259298    3.878337   -0.935363
H                -1.656470    2.385538   -1.827108
C                -1.360564    2.077283    0.288111
H                -2.418502    2.162006    0.564856
H                -0.749601    2.486927    1.100624
C                 2.681685    1.397816   -3.085606
H                 3.754416    1.389804   -3.315227
H                 2.165275    1.009492   -3.980364
C                 0.765598    3.055083   -2.656285
H                 0.183863    2.509816   -3.405472
H                 0.509842    4.121238   -2.727173
C                 0.772450   -1.885840    0.809316
H                 1.321618   -1.716996    1.750730
H                 0.859574   -2.955455    0.585922
C                -1.027497   -0.127940    1.346431
H                -0.307159    0.303230    2.051463
H                -2.031524   -0.036212    1.783255
C                -0.707284   -1.590792    1.055804
H                -1.023875   -2.195577    1.914017
H                -1.296734   -1.915151    0.190168
C                 2.260737    2.852745   -2.878044
H                 2.553398    3.416025   -3.772275
H                 2.811522    3.282537   -2.028771
H                 0.921102    3.063981   -0.638451
H                -1.653140    0.244270   -0.542205
O                -0.476581    0.124836   -2.837001
O                -2.409088   -1.274745   -2.098918
O                -1.884360   -1.013940   -4.538655
S                -1.387573   -1.018195   -3.145160
C                -0.273654   -2.525551   -3.083200
F                -0.806083   -3.505323   -3.827977
F                -0.133514   -2.982287   -1.832495
F                 0.937970   -2.227947   -3.573824
49
[Co(DIM)(OTf)] triplet
C                 2.439976   -1.560213   -0.935404
C                 2.982163   -0.673455   -1.897114
N                 1.343471   -1.103030   -0.294957
N                 2.441184    0.569442   -1.903532
C                 4.019347   -1.068369   -2.914707
H                 4.929199   -0.456269   -2.832589
H                 4.306042   -2.117966   -2.829180
H                 3.628345   -0.913049   -3.930484
C                 2.997703   -2.928940   -0.646197
H                 2.295692   -3.709860   -0.975052
H                 3.955507   -3.098833   -1.141596
H                 3.152312   -3.072005    0.431071
Co                 0.803379    0.652228   -0.879607
N                 0.369989    2.569824   -1.308742
N                -0.952239    0.657300    0.089141
C                -1.077845    2.775095   -1.060766
H                -1.324470    3.842662   -1.013701
H                -1.621238    2.320435   -1.895083
C                -1.414258    2.058752    0.236172
H                -2.487772    2.100591    0.456696
H                -0.864963    2.508554    1.071294
C                 2.750184    1.450746   -3.023156
H                 3.830568    1.455422   -3.218858
H                 2.268344    1.076994   -3.943327
C                 0.802717    3.075316   -2.629356
H                 0.254684    2.512889   -3.391314
H                 0.528850    4.135553   -2.717152
C                 0.789184   -1.862243    0.819089
H                 1.354252   -1.641336    1.741877
H                 0.890317   -2.938923    0.641421
C                -1.026602   -0.114832    1.347953
H                -0.323051    0.331684    2.060612
H                -2.039468   -0.027446    1.765069
C                -0.690562   -1.579597    1.084264
H                -0.986240   -2.166603    1.962165
H                -1.290167   -1.931245    0.236693
C                 2.307201    2.897236   -2.804286
H                 2.620841    3.478648   -3.679540
H                 2.823533    3.322229   -1.931209
H                 0.872296    3.121212   -0.606093
H                -1.586300    0.198967   -0.573999
O                -0.354559    0.070854   -2.898640
O                -2.363579   -1.161448   -2.079232
O                -1.857014   -1.055559   -4.533129
S                -1.338983   -1.020960   -3.146956
C                -0.323714   -2.595396   -3.024587
F                -0.905088   -3.560661   -3.752443
F                -0.230357   -3.028173   -1.761073
F                 0.911577   -2.387540   -3.502455
49
[Co(DIM)(OTf)] AF-triplet
C                 2.790196   -1.402065   -0.470993
C                 3.322687   -0.645091   -1.568246
N                 1.514503   -1.133629   -0.140004
N                 2.430442    0.113541   -2.226111
C                 4.782248   -0.654596   -1.951290
H                 5.198875    0.360866   -1.903619
H                 5.384009   -1.286867   -1.297060
H                 4.921542   -1.005466   -2.983473
C                 3.562619   -2.456315    0.278547
H                 3.082667   -3.438700    0.159732
H                 4.595594   -2.552822   -0.058383
H                 3.568911   -2.243098    1.356848
Co                 0.636367    0.210237   -1.339422
N                 0.597953    2.354602   -1.384644
N                -1.068371    0.559045   -0.024918
C                -0.788755    2.760947   -1.081777
H                -0.868173    3.846525   -0.930984
H                -1.410790    2.482588   -1.938135
C                -1.238081    2.015596    0.172105
H                -2.273732    2.274841    0.428524
H                -0.595855    2.312369    1.010006
C                 2.819960    1.046682   -3.275085
H                 3.868180    0.931609   -3.572762
H                 2.208676    0.839112   -4.165598
C                 1.120870    2.906268   -2.651191
H                 0.493727    2.518899   -3.462708
H                 1.026171    4.002423   -2.645891
C                 0.866615   -1.910539    0.909539
H                 1.314776   -1.668999    1.887830
H                 1.028680   -2.988096    0.756271
C                -1.039853   -0.203916    1.241142
H                -0.308725    0.276882    1.902424
H                -2.019613   -0.148108    1.737741
C                -0.644457   -1.662784    0.993544
H                -1.028154   -2.275509    1.818650
H                -1.133719   -2.013500    0.076673
C                 2.584485    2.516304   -2.879682
H                 2.973698    3.144322   -3.691296
H                 3.167383    2.750919   -1.977334
H                 1.195156    2.698091   -0.630287
H                -1.855753    0.213840   -0.576555
O                -2.541019   -0.849062   -4.614268
O                -0.906129    0.148912   -3.018913
O                -2.836270   -1.168597   -2.140987
S                -1.917291   -0.929056   -3.279037
C                -0.864022   -2.463285   -3.346982
F                -0.344919   -2.732396   -2.137864
F                 0.146788   -2.291855   -4.210933
F                -1.599200   -3.510155   -3.738596
49
[Co(DIM)(OTf)] quintet
C                 2.596714   -1.510530   -0.558650
C                 3.185871   -0.696685   -1.574112
N                 1.467329   -1.036259    0.012025
N                 2.618376    0.513087   -1.778520
C                 4.327460   -1.151260   -2.446577
H                 5.200087   -0.489941   -2.343083
H                 4.647153   -2.172875   -2.234599
H                 4.026678   -1.108217   -3.503300
C                 3.144214   -2.856908   -0.158819
H                 2.503446   -3.663994   -0.545867
H                 4.159722   -3.025791   -0.521487
H                 3.159008   -2.959835    0.933659
Co                 0.803514    0.622537   -0.903664
N                 0.434834    2.668663   -1.382467
N                -1.098716    0.748007    0.019816
C                -1.024403    2.856473   -1.226493
H                -1.300430    3.919128   -1.222105
H                -1.513031    2.373939   -2.079735
C                -1.464567    2.180145    0.076030
H                -2.540882    2.320491    0.240559
H                -0.926364    2.626697    0.920607
C                 3.002079    1.350233   -2.901893
H                 4.095053    1.387179   -3.021512
H                 2.603287    0.931472   -3.843143
C                 0.978547    3.003748   -2.717227
H                 0.479262    2.356528   -3.446054
H                 0.738659    4.047156   -2.968373
C                 0.769371   -1.767736    1.056566
H                 1.217187   -1.544258    2.040809
H                 0.857461   -2.853508    0.916311
C                -1.111789    0.036747    1.317166
H                -0.398609    0.542089    1.980224
H                -2.107763    0.112433    1.777081
C                -0.732601   -1.440740    1.127163
H                -1.142345   -2.009106    1.971268
H                -1.225988   -1.811459    0.220347
C                 2.500425    2.797902   -2.765649
H                 2.881597    3.354137   -3.631003
H                 2.946140    3.257265   -1.871028
H                 0.902230    3.264410   -0.696825
H                -1.747134    0.270197   -0.610069
O                -1.423662   -1.285438   -4.611480
O                -0.228706   -0.035310   -2.827114
O                -2.217883   -1.425353   -2.235137
S                -1.089828   -1.210486   -3.173484
C                 0.035118   -2.681792   -2.895095
F                 0.074659   -3.022652   -1.601246
F                 1.278518   -2.397392   -3.306215
F                -0.418400   -3.732226   -3.593063
57
[Co(DIM)(OTf)2]+ singlet
C                 2.360514   -1.515905   -0.918274
C                 2.849056   -0.628074   -2.011862
N                 1.241980   -1.153022   -0.391870
N                 2.265966    0.519043   -2.073388
C                 3.910639   -1.080643   -2.958647
H                 4.858202   -0.586405   -2.701280
H                 4.050648   -2.161627   -2.908849
H                 3.647914   -0.796792   -3.982493
C                 3.148278   -2.707193   -0.483419
H                 2.688675   -3.614573   -0.900382
H                 4.180702   -2.644150   -0.831171
H                 3.137815   -2.791314    0.607307
Co                 0.677695    0.640650   -0.935961
N                 0.254117    2.521927   -1.374357
N                -1.015773    0.646400    0.084607
C                -1.175927    2.758886   -1.045867
H                -1.369470    3.834341   -0.988074
H                -1.780940    2.324337   -1.846450
C                -1.432549    2.060385    0.272344
H                -2.486536    2.100920    0.563302
H                -0.819131    2.488668    1.070009
C                 2.589935    1.437874   -3.174823
H                 3.672117    1.430915   -3.332242
H                 2.115759    1.026405   -4.075305
C                 0.620343    3.003852   -2.728206
H                 0.046301    2.429697   -3.458949
H                 0.321775    4.056493   -2.792604
C                 0.708118   -1.893761    0.761434
H                 1.328005   -1.620046    1.625008
H                 0.836317   -2.964490    0.580859
C                -1.054953   -0.137835    1.342823
H                -0.333638    0.299461    2.036879
H                -2.061361   -0.030690    1.763681
C                -0.755892   -1.604141    1.063674
H                -1.013101   -2.184294    1.955773
H                -1.390619   -1.962656    0.246527
C                 2.119896    2.869060   -2.952365
H                 2.385299    3.429984   -3.854347
H                 2.661402    3.321285   -2.114701
H                 0.812763    3.070535   -0.711096
H                -1.695544    0.210881   -0.548853
O                -0.228715    0.135372   -2.578411
O                -2.290070   -1.144495   -1.971181
O                -1.673531   -0.683809   -4.375436
S                -1.249362   -0.920350   -2.991859
C                -0.256598   -2.514134   -3.057139
F                -0.847864   -3.355305   -3.901979
F                -0.195826   -3.077927   -1.847163
F                 0.987026   -2.258592   -3.484851
O                 2.790568    2.169021    2.573881
O                 1.578506    1.146241    0.709944
O                 2.445818    3.476457    0.440692
S                 2.625588    2.178027    1.116938
C                 4.236028    1.482431    0.445776
F                 4.404150    1.836773   -0.831604
F                 4.224478    0.145657    0.532747
F                 5.245894    1.962400    1.167635
57
[Co(DIM)(OTf)2]+ triplet
C                 2.386979   -1.513311   -0.911098
C                 2.854195   -0.641058   -2.021874
N                 1.274728   -1.141595   -0.366668
N                 2.254109    0.501582   -2.097783
C                 3.917414   -1.087101   -2.966501
H                 4.859122   -0.580445   -2.710318
H                 4.069348   -2.166143   -2.910029
H                 3.650634   -0.809804   -3.991015
C                 3.172264   -2.704743   -0.479894
H                 2.710862   -3.608725   -0.903191
H                 4.204448   -2.641019   -0.828414
H                 3.159761   -2.793906    0.610113
Co                 0.684674    0.636636   -0.936465
N                 0.253384    2.539241   -1.351636
N                -1.038325    0.641123    0.066927
C                -1.182174    2.774245   -1.032777
H                -1.369962    3.849837   -0.961564
H                -1.773365    2.352120   -1.849825
C                -1.459727    2.055504    0.266557
H                -2.518697    2.086678    0.539889
H                -0.858340    2.466562    1.081688
C                 2.568359    1.428935   -3.193634
H                 3.648050    1.412832   -3.366101
H                 2.072575    1.034081   -4.089652
C                 0.631113    3.029180   -2.699886
H                 0.035881    2.480135   -3.433015
H                 0.358723    4.090099   -2.744044
C                 0.729204   -1.879489    0.781323
H                 1.324852   -1.587552    1.655661
H                 0.875423   -2.949133    0.609013
C                -1.087371   -0.156702    1.316084
H                -0.396187    0.297820    2.029724
H                -2.108044   -0.076871    1.708257
C                -0.749367   -1.614780    1.042002
H                -1.021314   -2.201309    1.925106
H                -1.351787   -1.981716    0.204162
C                 2.125048    2.865685   -2.940407
H                 2.392301    3.437592   -3.834457
H                 2.683240    3.289309   -2.098638
H                 0.821791    3.056905   -0.666636
H                -1.689516    0.205165   -0.601464
O                -0.347562    0.092869   -2.749135
O                -2.392854   -1.159080   -2.104125
O                -1.782603   -0.858324   -4.531664
S                -1.345226   -0.971953   -3.132302
C                -0.319940   -2.543458   -3.079464
F                -0.871649   -3.468047   -3.864033
F                -0.250928   -3.019450   -1.829098
F                 0.927384   -2.290981   -3.508141
O                 2.992216    2.298342    2.685789
O                 1.665324    1.232202    0.885375
O                 2.531915    3.534284    0.537177
S                 2.724248    2.246907    1.241013
C                 4.279655    1.510772    0.493376
F                 4.375678    1.831091   -0.804003
F                 4.250259    0.173226    0.602521
F                 5.350660    1.977887    1.133579
57
[Co(DIM)(OTf)2]+ quintet
C                 2.434923   -1.550152   -0.898347
C                 2.881460   -0.685068   -2.051429
N                 1.309820   -1.225246   -0.366376
N                 2.316319    0.468449   -2.130976
C                 3.907112   -1.187452   -3.012333
H                 4.875528   -0.722650   -2.777220
H                 4.013848   -2.272091   -2.949102
H                 3.635407   -0.901712   -4.033489
C                 3.305105   -2.676075   -0.448123
H                 3.030392   -3.586876   -0.999429
H                 4.355117   -2.454271   -0.658986
H                 3.175916   -2.864091    0.620323
Co                 0.661018    0.642504   -0.931819
N                 0.249577    2.642242   -1.343846
N                -1.154218    0.628367    0.087829
C                -1.195397    2.811730   -1.025754
H                -1.437188    3.875403   -0.929521
H                -1.766611    2.390359   -1.857864
C                -1.506321    2.065039    0.268474
H                -2.565157    2.164033    0.528980
H                -0.897806    2.452428    1.090707
C                 2.575002    1.392065   -3.240491
H                 3.645443    1.384739   -3.470539
H                 2.040562    0.998675   -4.115301
C                 0.637828    3.053818   -2.715528
H                 0.030076    2.479397   -3.419226
H                 0.397171    4.117445   -2.833630
C                 0.768016   -1.903737    0.816191
H                 1.356372   -1.567972    1.680015
H                 0.915489   -2.982945    0.706109
C                -1.106171   -0.169163    1.339491
H                -0.390632    0.310916    2.011903
H                -2.099628   -0.134620    1.802888
C                -0.720269   -1.624797    1.056089
H                -1.001815   -2.217431    1.932932
H                -1.310153   -1.998913    0.211733
C                 2.134029    2.833444   -2.960709
H                 2.412366    3.413517   -3.846918
H                 2.704638    3.239188   -2.117646
H                 0.797842    3.194806   -0.676711
H                -1.843987    0.199510   -0.537907
O                -0.322036    0.133836   -2.635620
O                -2.427146   -1.106086   -2.132491
O                -1.698819   -0.683564   -4.512092
S                -1.339124   -0.901215   -3.106575
C                -0.339936   -2.488540   -3.093322
F                -0.911240   -3.370744   -3.910372
F                -0.293204   -2.998000   -1.858860
F                 0.909460   -2.242732   -3.511232
O                 2.840671    2.169659    2.677589
O                 1.620852    1.189264    0.770544
O                 2.485182    3.523876    0.577578
S                 2.662450    2.209245    1.221836
C                 4.248769    1.506176    0.510008
F                 4.367862    1.839151   -0.778929
F                 4.241783    0.170766    0.617221
F                 5.284341    1.998253    1.186656
51
[Co(DIM)(OTf)(OH)]+ singlet
C                 2.387145   -1.570939   -0.918622
C                 2.895716   -0.678433   -2.000384
N                 1.313246   -1.151189   -0.341356
N                 2.372160    0.499336   -2.014949
C                 3.889960   -1.166797   -3.004675
H                 4.876138   -0.725284   -2.806262
H                 3.979140   -2.254002   -2.978024
H                 3.582563   -0.856302   -4.008923
C                 3.105986   -2.835846   -0.573424
H                 2.612070   -3.676727   -1.080924
H                 4.145946   -2.793593   -0.904345
H                 3.078840   -3.018977    0.503787
Co                 0.767275    0.641881   -0.893663
N                 0.350289    2.516407   -1.350429
N                -0.954980    0.654275    0.081220
C                -1.081713    2.767271   -1.058516
H                -1.274807    3.843666   -1.004132
H                -1.670229    2.336275   -1.873770
C                -1.377505    2.067204    0.252715
H                -2.438896    2.115092    0.516112
H                -0.782822    2.497619    1.063437
C                 2.726748    1.429688   -3.093927
H                 3.811218    1.403670   -3.241574
H                 2.257292    1.051031   -4.011874
C                 0.773712    3.023256   -2.672992
H                 0.223072    2.470341   -3.438661
H                 0.494785    4.081933   -2.735590
C                 0.751398   -1.891945    0.798018
H                 1.353461   -1.623875    1.675965
H                 0.868375   -2.964704    0.623742
C                -1.012999   -0.119370    1.341490
H                -0.289344    0.316319    2.034706
H                -2.019809   -0.007136    1.761525
C                -0.716901   -1.588870    1.072355
H                -0.996107   -2.168691    1.958412
H                -1.336805   -1.943502    0.241565
C                 2.279145    2.864021   -2.842351
H                 2.595106    3.452353   -3.710245
H                 2.792600    3.275973   -1.963841
H                 0.904141    3.002887   -0.639130
H                -1.620238    0.214805   -0.564542
O                -0.151615    0.095945   -2.613018
O                -2.266116   -1.103533   -2.046506
O                -1.570142   -0.744073   -4.441664
S                -1.182022   -0.926576   -3.035792
C                -0.238317   -2.547297   -3.019887
F                -0.840871   -3.418251   -3.829081
F                -0.198116   -3.060783   -1.784543
F                 1.018182   -2.349323   -3.447043
O                 1.647253    1.323556    0.587895
H                 2.468783    0.809695    0.665493
51
[Co(DIM)(OTf)(OH)]+ triplet
C                 2.361814   -1.579636   -0.893069
C                 2.794626   -0.735530   -2.053690
N                 1.581401   -0.974207   -0.061093
N                 2.376818    0.484883   -2.017218
C                 3.665555   -1.262916   -3.145428
H                 4.654031   -0.787003   -3.080820
H                 3.788543   -2.344007   -3.091405
H                 3.233915   -0.990589   -4.115512
C                 2.871629   -2.979628   -0.809853
H                 2.515822   -3.526007   -1.691949
H                 3.967650   -2.964549   -0.856671
H                 2.554981   -3.508158    0.087541
Co                 1.035252    0.816213   -0.593244
N                 0.411866    2.587370   -1.231481
N                -0.890663    0.553874    0.030928
C                -1.077017    2.633994   -1.174358
H                -1.414879    3.675138   -1.181674
H                -1.449786    2.121889   -2.063830
C                -1.509273    1.904575    0.077689
H                -2.599527    1.818644    0.139057
H                -1.136828    2.411650    0.972981
C                 2.767931    1.435759   -3.056741
H                 3.846242    1.344755   -3.227992
H                 2.255904    1.149691   -3.984733
C                 0.921417    3.097170   -2.531102
H                 0.373250    2.582431   -3.323525
H                 0.683045    4.165753   -2.576440
C                 1.076595   -1.553402    1.184205
H                 1.451054   -0.920067    1.997769
H                 1.464721   -2.560207    1.333459
C                -1.073716   -0.186566    1.299199
H                -0.613302    0.405289    2.096488
H                -2.150104   -0.263740    1.497255
C                -0.453553   -1.574235    1.231103
H                -0.737837   -2.119025    2.137530
H                -0.851336   -2.124077    0.371598
C                 2.420107    2.872165   -2.683868
H                 2.785611    3.515764   -3.490678
H                 2.943429    3.163908   -1.764380
H                 0.777325    3.198412   -0.494702
H                -1.355758    0.017914   -0.717751
O                -0.269319    0.136990   -3.147278
O                -2.236926   -1.002120   -2.137413
O                -1.908433   -1.045306   -4.623288
S                -1.289045   -0.934511   -3.285750
C                -0.298106   -2.514329   -3.122763
F                -0.959556   -3.541311   -3.664964
F                -0.064588   -2.799670   -1.828911
F                 0.888159   -2.389550   -3.741728
O                 1.842133    1.651776    0.853114
H                 2.330116    1.002821    1.389164
52
[Co(DIM)(OTf)(H2O)]2+ singlet
C                 2.385329   -1.572161   -0.913392
C                 2.895250   -0.685224   -2.000334
N                 1.300448   -1.161676   -0.348720
N                 2.365977    0.489972   -2.028832
C                 3.895538   -1.176354   -2.994408
H                 4.881124   -0.740371   -2.780802
H                 3.977728   -2.264057   -2.966940
H                 3.601433   -0.861329   -4.000878
C                 3.107703   -2.827804   -0.552392
H                 2.609394   -3.675085   -1.045334
H                 4.145451   -2.789155   -0.889553
H                 3.083111   -2.994413    0.527617
Co                 0.758828    0.630812   -0.906627
N                 0.353430    2.515271   -1.349921
N                -0.946850    0.656759    0.093172
C                -1.080703    2.764015   -1.050130
H                -1.267948    3.840928   -1.001193
H                -1.672826    2.328567   -1.859722
C                -1.362252    2.074170    0.268206
H                -2.421048    2.117858    0.539973
H                -0.760235    2.505352    1.073001
C                 2.713802    1.417975   -3.113402
H                 3.796889    1.385811   -3.266468
H                 2.232989    1.038650   -4.024725
C                 0.769921    3.011795   -2.681532
H                 0.213787    2.453800   -3.438739
H                 0.487723    4.068976   -2.742136
C                 0.734740   -1.905067    0.791579
H                 1.339004   -1.636069    1.669140
H                 0.854222   -2.976332    0.612796
C                -1.027391   -0.133936    1.346664
H                -0.325401    0.294068    2.069510
H                -2.043314   -0.019492    1.741269
C                -0.732418   -1.601253    1.068275
H                -1.008816   -2.181739    1.954336
H                -1.356230   -1.952811    0.239993
C                 2.274413    2.851953   -2.852209
H                 2.591591    3.445198   -3.715763
H                 2.790960    3.252787   -1.969750
H                 0.897256    3.036996   -0.654877
H                -1.617288    0.227781   -0.555393
O                -0.129014    0.117936   -2.556518
O                -2.243407   -1.084733   -1.978662
O                -1.569711   -0.663016   -4.375978
S                -1.179473   -0.904233   -2.984005
C                -0.238545   -2.529049   -3.020326
F                -0.853213   -3.366122   -3.851284
F                -0.196766   -3.072360   -1.799689
F                 1.013562   -2.318150   -3.448049
O                 1.745636    1.360547    0.616827
H                 2.673007    1.526640    0.350570
H                 1.805269    0.756896    1.384860
52
[Co(DIM)(OTf)(H2O)]2+ triplet
C                 2.395586   -1.625198   -0.963082
C                 2.898838   -0.732859   -2.043834
N                 1.353644   -1.182134   -0.337118
N                 2.393489    0.457053   -2.036766
C                 3.894235   -1.231016   -3.035632
H                 4.909745   -1.074320   -2.644863
H                 3.757725   -2.303971   -3.196521
H                 3.799129   -0.705577   -3.987836
C                 3.070475   -2.918680   -0.653211
H                 2.452747   -3.739676   -1.044924
H                 4.058896   -2.969302   -1.112448
H                 3.162653   -3.050267    0.429249
Co                 0.810651    0.618217   -0.876050
N                 0.342475    2.512641   -1.317763
N                -0.942305    0.613021    0.079024
C                -1.113773    2.706951   -1.091906
H                -1.342143    3.776708   -1.061783
H                -1.647242    2.241005   -1.924018
C                -1.421467    2.017111    0.217499
H                -2.490272    2.017032    0.450685
H                -0.865760    2.476501    1.041423
C                 2.765250    1.435740   -3.066910
H                 3.850550    1.402070   -3.200189
H                 2.293996    1.116299   -4.004950
C                 0.829718    3.037857   -2.613757
H                 0.296530    2.513797   -3.410697
H                 0.568242    4.101559   -2.650482
C                 0.805295   -1.914084    0.814641
H                 1.425485   -1.642852    1.678690
H                 0.915202   -2.987095    0.638752
C                -0.970100   -0.142819    1.354898
H                -0.256727    0.324250    2.041133
H                -1.978393   -0.038446    1.772409
C                -0.659960   -1.612577    1.111112
H                -0.915147   -2.172698    2.015987
H                -1.293622   -1.990012    0.301382
C                 2.339000    2.858299   -2.726202
H                 2.704324    3.500662   -3.533329
H                 2.824320    3.186854   -1.797022
H                 0.834779    3.027839   -0.578814
H                -1.568690    0.128160   -0.581635
O                -0.196230    0.071043   -2.727538
O                -2.305948   -1.056292   -2.060422
O                -1.700360   -0.808171   -4.494864
S                -1.256758   -0.935048   -3.099063
C                -0.325235   -2.562453   -3.039742
F                -0.944515   -3.466580   -3.796395
F                -0.259818   -3.019997   -1.781547
F                 0.925917   -2.388472   -3.494539
O                 1.987221    1.352207    0.797606
H                 2.639270    1.999667    0.467472
H                 1.411741    1.857578    1.402997
52
[Co(DIM)(OTf)(H2O)]2+ quintet
C                 2.420229   -1.658713   -0.895926
C                 2.891328   -0.782229   -2.034391
N                 1.454957   -1.182180   -0.189409
N                 2.485198    0.437461   -2.003169
C                 3.739531   -1.331093   -3.134881
H                 4.760984   -0.936988   -3.041210
H                 3.775156   -2.420719   -3.118887
H                 3.342707   -0.992993   -4.098553
C                 3.072822   -2.988986   -0.703966
H                 2.591991   -3.710157   -1.380661
H                 4.131778   -2.932603   -0.972364
H                 2.979157   -3.345969    0.322348
Co                 0.966438    0.774766   -0.659057
N                 0.322820    2.665261   -1.309060
N                -1.031461    0.599234    0.043143
C                -1.152347    2.730013   -1.145783
H                -1.489575    3.771020   -1.115110
H                -1.606044    2.232646   -2.006104
C                -1.506967    2.004296    0.143314
H                -2.588227    2.007879    0.320992
H                -1.002935    2.465092    0.999200
C                 2.767114    1.380561   -3.089935
H                 3.844023    1.361933   -3.292818
H                 2.252148    1.014420   -3.987380
C                 0.819078    3.040387   -2.657175
H                 0.272306    2.439530   -3.387422
H                 0.581305    4.097607   -2.824319
C                 0.879899   -1.861577    0.972377
H                 1.412188   -1.481682    1.854693
H                 1.042504   -2.940221    0.908050
C                -1.038471   -0.148273    1.321147
H                -0.383980    0.375368    2.024961
H                -2.062568   -0.107551    1.715979
C                -0.622460   -1.606580    1.136251
H                -0.926204   -2.151265    2.036200
H                -1.172474   -2.038004    0.293499
C                 2.330743    2.815884   -2.780277
H                 2.691032    3.430985   -3.611568
H                 2.835168    3.175747   -1.873181
H                 0.742325    3.306797   -0.628734
H                -1.584484    0.089057   -0.656514
O                -0.032963    0.106624   -2.566283
O                -2.241327   -0.959426   -2.140354
O                -1.408996   -0.625636   -4.492361
S                -1.093713   -0.834254   -3.071404
C                -0.259286   -2.505978   -3.014907
F                -0.955421   -3.379755   -3.741536
F                -0.181056   -2.954605   -1.754639
F                 0.984054   -2.409182   -3.510375
O                 2.175482    1.384703    0.903960
H                 2.404095    2.330909    0.804671
H                 1.635062    1.327962    1.718038
45
(Figure 9) 4 AF-singlet
Co                 0.078147   -0.015689    0.244204
N                 1.625862   -0.274400   -0.878442
C                 2.613343    0.784653   -1.114325
C                 2.730753    1.692269    0.112427
C                 1.552929    2.645877    0.337181
N                 0.213134    2.010698    0.166474
C                -0.452552    2.438618   -1.092770
C                -1.768091    1.693338   -1.257774
N                -1.501371    0.245365   -1.285238
C                -2.711061   -0.567150   -1.066362
C                -2.422547   -2.068731   -1.068068
C                -1.467918   -2.525980    0.050574
N                -0.153564   -1.920503   -0.166792
C                 0.675946   -2.391686   -1.048298
C                 1.781736   -1.462905   -1.378882
C                 2.933134   -1.865193   -2.253472
H                 3.050010   -1.158792   -3.083527
H                 2.798547   -2.868961   -2.658980
H                 3.866203   -1.849115   -1.674195
C                 0.557700   -3.691381   -1.786716
H                -0.336724   -4.252251   -1.515133
H                 1.440913   -4.310673   -1.583925
H                 0.539694   -3.501607   -2.867415
H                -1.411153   -3.618044    0.076080
H                -1.832566   -2.172587    1.016800
H                -3.374720   -2.597643   -0.942245
H                -2.002712   -2.367258   -2.038038
H                -3.468134   -0.343446   -1.834175
H                -3.121862   -0.271512   -0.095317
H                -1.090509   -0.004001   -2.185694
H                -2.292499    2.036294   -2.160789
H                -2.409167    1.894330   -0.392135
H                 0.221438    2.206434   -1.923545
H                -0.621584    3.522958   -1.081879
H                -0.375884    2.314345    0.944790
H                 1.628876    3.495682   -0.352374
H                 1.605463    3.039328    1.356194
H                 2.864989    1.058650    0.995424
H                 3.635852    2.301167    0.002137
H                 2.292652    1.357280   -1.995166
H                 3.592639    0.351763   -1.337618
O                 0.862518    0.117335    2.380368
N                -0.396031    0.486323    2.688727
O                -1.265589    0.146497    1.656098
O                -0.581114    1.656406    3.219248
45
(Figure 9) 4 triplet
Co                 0.072649   -0.014895    0.228254
N                 1.625699   -0.272625   -0.892453
C                 2.613522    0.786105   -1.124542
C                 2.730457    1.686279    0.107849
C                 1.551865    2.637348    0.337666
N                 0.210858    2.003307    0.166313
C                -0.459168    2.441543   -1.087559
C                -1.777765    1.701057   -1.249076
N                -1.511607    0.252940   -1.281869
C                -2.719259   -0.562526   -1.062046
C                -2.425434   -2.063195   -1.070514
C                -1.466486   -2.522052    0.043764
N                -0.153157   -1.915562   -0.177182
C                 0.680172   -2.391770   -1.052430
C                 1.787073   -1.464300   -1.383469
C                 2.945810   -1.873045   -2.245595
H                 3.068682   -1.173955   -3.080928
H                 2.815138   -2.880399   -2.643490
H                 3.874445   -1.851242   -1.659471
C                 0.565445   -3.695773   -1.783538
H                -0.331915   -4.253795   -1.515983
H                 1.445934   -4.315632   -1.570881
H                 0.555983   -3.511748   -2.865321
H                -1.409265   -3.613984    0.067249
H                -1.827749   -2.170631    1.011923
H                -3.375306   -2.596202   -0.944908
H                -2.006360   -2.356047   -2.042612
H                -3.478739   -0.337841   -1.827036
H                -3.127632   -0.271415   -0.088681
H                -1.105144    0.007515   -2.185486
H                -2.305174    2.047286   -2.148982
H                -2.414599    1.900108   -0.379945
H                 0.209792    2.211410   -1.922966
H                -0.623690    3.526348   -1.068563
H                -0.374201    2.304975    0.948673
H                 1.626142    3.489747   -0.348665
H                 1.604858    3.026663    1.358219
H                 2.865623    1.047772    0.987208
H                 3.634618    2.297222    0.001741
H                 2.290827    1.364685   -2.000768
H                 3.592828    0.355296   -1.351711
O                 0.862090    0.106528    2.406168
N                -0.396845    0.495601    2.680530
O                -1.257791    0.134990    1.654669
O                -0.578096    1.680013    3.183881
45
(Figure 9) 4 triplet AF
Co                -0.009442    0.023780    0.359371
N                 1.839419   -0.374615   -0.656856
C                 3.003076    0.509685   -0.612899
C                 2.711945    1.839199    0.083116
C                 1.588713    2.634713   -0.583897
N                 0.250484    2.162207   -0.159931
C                -0.828069    2.623739   -1.060974
C                -2.074333    1.774870   -0.856868
N                -1.715624    0.359226   -1.052434
C                -2.869647   -0.538963   -0.877768
C                -2.526037   -1.987960   -1.215266
C                -1.506601   -2.625034   -0.259228
N                -0.207344   -1.970447   -0.379486
C                 0.695509   -2.366369   -1.205714
C                 1.936520   -1.520634   -1.236659
C                 3.189766   -2.008005   -1.902978
H                 3.447223   -1.346596   -2.741672
H                 3.096181   -3.030330   -2.272213
H                 4.024627   -1.959650   -1.191758
C                 0.607632   -3.547547   -2.129666
H                -0.414345   -3.915369   -2.234289
H                 1.243743   -4.363532   -1.761140
H                 0.984379   -3.267002   -3.119977
H                -1.438478   -3.701538   -0.446005
H                -1.845231   -2.478872    0.771770
H                -3.448130   -2.578879   -1.167157
H                -2.143379   -2.051274   -2.243388
H                -3.706466   -0.206343   -1.511665
H                -3.191235   -0.463056    0.166986
H                -1.372361    0.247305   -2.008121
H                -2.865549    2.093323   -1.551413
H                -2.448837    1.881377    0.166775
H                -0.475769    2.491725   -2.090862
H                -1.054746    3.688004   -0.913456
H                 0.069985    2.551218    0.767285
H                 1.654441    2.511759   -1.671637
H                 1.691937    3.707047   -0.367853
H                 2.466028    1.669547    1.137649
H                 3.633877    2.431812    0.048430
H                 3.342218    0.702122   -1.641262
H                 3.827872   -0.007016   -0.102021
O                 0.889312    0.039999    2.242700
N                -0.308443    0.271790    2.872879
O                -1.313686    0.284098    1.938206
O                -0.337215    1.163291    3.799385
45
(Figure 9) 4 quintet
Co                -0.014782   -0.011292    0.349239
N                 1.837545   -0.397735   -0.649378
C                 2.996486    0.493718   -0.606324
C                 2.710348    1.815009    0.107504
C                 1.580313    2.621259   -0.534226
N                 0.244756    2.138181   -0.113099
C                -0.838658    2.622449   -0.996455
C                -2.082768    1.763716   -0.819011
N                -1.719243    0.351986   -1.041695
C                -2.872052   -0.551543   -0.882309
C                -2.526734   -1.995740   -1.238603
C                -1.511740   -2.646814   -0.287279
N                -0.211200   -1.993586   -0.398109
C                 0.699148   -2.387950   -1.217119
C                 1.938013   -1.538782   -1.239191
C                 3.191890   -2.015184   -1.911668
H                 3.440728   -1.348992   -2.749243
H                 3.103858   -3.036783   -2.284093
H                 4.029480   -1.963219   -1.204069
C                 0.619854   -3.568168   -2.142624
H                -0.400202   -3.939657   -2.252660
H                 1.257599   -4.382078   -1.772397
H                 0.999850   -3.284718   -3.130839
H                -1.446153   -3.721258   -0.485517
H                -1.851928   -2.511129    0.744678
H                -3.449297   -2.586709   -1.201707
H                -2.140340   -2.045883   -2.266039
H                -3.707504   -0.210681   -1.513277
H                -3.195657   -0.490240    0.162745
H                -1.377038    0.259031   -1.999906
H                -2.868949    2.093202   -1.513836
H                -2.465844    1.846148    0.202873
H                -0.488081    2.524032   -2.030622
H                -1.069328    3.680785   -0.816343
H                 0.070613    2.497361    0.828618
H                 1.639075    2.522150   -1.624753
H                 1.684186    3.688827   -0.296011
H                 2.478138    1.631813    1.162323
H                 3.631719    2.408223    0.067719
H                 3.323258    0.697530   -1.636478
H                 3.829190   -0.023938   -0.109647
O                 0.894369    0.042221    2.243317
N                -0.283283    0.462352    2.822000
O                -1.326304    0.264575    1.941058
O                -0.259411    1.580317    3.460495
45
(Figure 9) 5 AF-singlet
Co                -1.183562    0.282794    0.403396
N                -1.587631   -1.636141    0.101946
C                -0.822079   -2.208961   -0.764611
C                 0.292098   -1.352626   -1.261382
N                 0.214337   -0.116967   -0.893491
C                 1.206455    0.867588   -1.346133
C                 1.598349    1.839494   -0.234703
C                 0.503611    2.813874    0.218396
N                -0.878147    2.262655    0.161953
C                -1.596453    2.694477   -1.066511
C                -2.936621    1.991914   -1.121031
N                -2.704039    0.531464   -1.041901
C                -3.990157   -0.187416   -0.833528
C                -3.852320   -1.704275   -0.719211
C                -2.915916   -2.160246    0.413864
H                -2.916902   -3.249834    0.499061
H                -3.230221   -1.733911    1.366512
H                -4.851522   -2.115812   -0.535268
H                -3.486550   -2.123625   -1.665461
H                -4.664509    0.051880   -1.666784
H                -4.428018    0.212821    0.082872
H                -2.302796    0.216710   -1.927944
H                -3.488318    2.259413   -2.030565
H                -3.539483    2.272443   -0.251761
H                -0.994406    2.427212   -1.938542
H                -1.725115    3.783579   -1.062161
H                -1.398616    2.617638    0.971114
H                 0.528939    3.721740   -0.396721
H                 0.696931    3.112915    1.251833
H                 1.938376    1.248800    0.618520
H                 2.450137    2.425615   -0.598907
H                 0.780620    1.399029   -2.206123
H                 2.109076    0.360967   -1.694810
C                 1.354433   -1.902518   -2.169443
H                 1.371234   -1.346766   -3.114228
H                 1.195413   -2.959339   -2.382956
H                 2.339674   -1.787009   -1.700115
C                -1.013358   -3.566170   -1.370063
H                -1.921242   -4.060624   -1.027431
H                -0.149428   -4.197461   -1.125325
H                -1.047898   -3.476112   -2.462725
O                -0.056234    0.038210    1.801613
N                -3.066534    1.410090    2.545166
O                -2.719964    0.493533    1.718727
O                -2.423584    2.474820    2.521173
45
(Figure 9) 5 triplet
Co                -1.225861    0.282985    0.500304
N                -1.562901   -1.686735    0.018668
C                -0.797206   -2.204903   -0.874934
C                 0.376377   -1.367495   -1.309328
N                 0.251348   -0.114950   -1.061420
C                 1.251840    0.877033   -1.444238
C                 1.580873    1.800201   -0.263265
C                 0.510963    2.831914    0.121420
N                -0.888013    2.327740    0.151070
C                -1.648245    2.698534   -1.065858
C                -2.994701    2.004668   -1.021697
N                -2.758835    0.545624   -0.914483
C                -4.035206   -0.184861   -0.703965
C                -3.874986   -1.703551   -0.715634
C                -2.882821   -2.233528    0.331914
H                -2.882163   -3.327601    0.339381
H                -3.159173   -1.877566    1.327319
H                -4.859159   -2.145476   -0.522309
H                -3.547826   -2.038109   -1.708879
H                -4.742427    0.107823   -1.491829
H                -4.434063    0.147767    0.256607
H                -2.351436    0.224882   -1.796119
H                -3.593918    2.240049   -1.909942
H                -3.549711    2.312058   -0.130029
H                -1.085413    2.366021   -1.943334
H                -1.768869    3.787530   -1.131013
H                -1.381271    2.718692    0.961340
H                 0.555017    3.681062   -0.573545
H                 0.746290    3.215971    1.118723
H                 1.816048    1.173852    0.601132
H                 2.488583    2.358973   -0.522113
H                 0.832792    1.461170   -2.274006
H                 2.175357    0.415458   -1.808563
C                 1.523437   -2.024420   -2.029641
H                 1.449467   -1.844689   -3.110217
H                 1.528628   -3.103360   -1.859976
H                 2.477617   -1.612641   -1.686289
C                -1.009058   -3.521760   -1.565519
H                -2.030937   -3.887937   -1.462299
H                -0.320708   -4.268885   -1.147902
H                -0.772276   -3.422509   -2.630708
O                -0.135817    0.019802    1.789530
N                -3.171614    1.617223    2.723220
O                -2.902193    0.617695    1.981428
O                -2.509769    2.662111    2.523308
45
(Figure 9) 5 quintet
Co                -1.106003    0.302872    0.748264
N                -1.544897   -1.735631    0.104416
C                -0.838140   -2.197892   -0.864477
C                 0.319146   -1.333586   -1.294169
N                 0.335642   -0.146696   -0.799103
C                 1.393561    0.800814   -1.158828
C                 1.589290    1.857588   -0.069790
C                 0.490565    2.919843    0.044232
N                -0.893150    2.375426    0.073816
C                -1.594633    2.559541   -1.214316
C                -2.949984    1.877934   -1.158561
N                -2.747533    0.441998   -0.919368
C                -4.023977   -0.269338   -0.710220
C                -3.863906   -1.787860   -0.639888
C                -2.865857   -2.270285    0.428283
H                -2.868002   -3.364837    0.477452
H                -3.147164   -1.879885    1.409653
H                -4.846424   -2.223039   -0.422961
H                -3.541021   -2.170898   -1.616474
H                -4.724556   -0.029130   -1.525425
H                -4.452054    0.108415    0.221278
H                -2.281454    0.044608   -1.736313
H                -3.510712    2.061016   -2.086708
H                -3.534858    2.275993   -0.321410
H                -0.983130    2.107839   -2.003035
H                -1.708433    3.627667   -1.444334
H                -1.424705    2.854839    0.802100
H                 0.574771    3.629436   -0.789834
H                 0.649527    3.483321    0.969218
H                 1.702379    1.344069    0.890052
H                 2.530829    2.381012   -0.276849
H                 1.120405    1.271529   -2.113916
H                 2.341440    0.273604   -1.317761
C                 1.336357   -1.835121   -2.281044
H                 1.432492   -1.127853   -3.113354
H                 1.085420   -2.819326   -2.676472
H                 2.317856   -1.895760   -1.791534
C                -1.110280   -3.455102   -1.639223
H                -2.009175   -3.968114   -1.297275
H                -0.255447   -4.136728   -1.545803
H                -1.218455   -3.219406   -2.705243
O                -0.164604    0.097280    2.154256
N                -3.139383    1.740271    2.672049
O                -2.933891    0.739977    1.904018
O                -2.249788    2.615460    2.700914
42
(Figure 9) 3 AF-singlet
Co                -0.037097    0.011087   -0.042324
N                 0.314979   -1.920362    0.106398
C                 1.245454   -2.374922   -0.668778
C                 2.067544   -1.314031   -1.321412
N                 1.551092   -0.131121   -1.239495
C                 2.254686    1.056862   -1.734536
C                 2.142130    2.180449   -0.696671
C                 0.774630    2.863119   -0.620217
N                -0.375891    1.907542   -0.591442
C                -1.069505    1.818995   -1.907083
C                -2.133079    0.742061   -1.815070
N                -1.478458   -0.525046   -1.402986
C                -2.463450   -1.514459   -0.888214
C                -1.835324   -2.854451   -0.510578
C                -0.774367   -2.759721    0.599050
H                -0.425182   -3.755233    0.883633
H                -1.188570   -2.260243    1.476460
H                -2.639530   -3.513720   -0.164966
H                -1.381353   -3.316846   -1.396832
H                -3.230603   -1.678097   -1.656604
H                -2.938791   -1.058033   -0.016123
H                -1.009595   -0.930884   -2.216751
H                -2.661611    0.620011   -2.767008
H                -2.858456    1.001944   -1.037426
H                -0.327408    1.559242   -2.666235
H                -1.509713    2.787841   -2.167749
H                -1.057057    2.240288    0.092718
H                 0.643300    3.534207   -1.476937
H                 0.726477    3.467078    0.289418
H                 2.407260    1.767600    0.284519
H                 2.883104    2.950442   -0.939483
H                 1.802545    1.357142   -2.687710
H                 3.309020    0.836881   -1.919609
C                 3.359016   -1.635022   -2.012780
H                 3.352197   -1.238228   -3.034260
H                 3.542097   -2.709513   -2.046394
H                 4.189936   -1.157267   -1.477248
C                 1.520307   -3.810700   -0.991229
H                 0.759815   -4.486859   -0.601267
H                 2.497039   -4.093024   -0.576475
H                 1.584445   -3.934401   -2.078935
O                -0.879512    0.199598    1.441301
42
(Figure 9) 3 triplet
Co                 0.010896    0.049489    0.070035
N                 0.333620   -1.921154    0.131109
C                 1.239959   -2.367710   -0.678964
C                 2.073677   -1.304544   -1.295561
N                 1.604320   -0.109521   -1.123089
C                 2.339726    1.067514   -1.601994
C                 2.145203    2.238779   -0.636101
C                 0.772641    2.903458   -0.707351
N                -0.362898    1.932243   -0.631049
C                -1.048072    1.757480   -1.944470
C                -2.132548    0.701097   -1.813077
N                -1.508915   -0.565850   -1.388002
C                -2.483398   -1.540735   -0.857854
C                -1.833404   -2.872459   -0.485613
C                -0.760670   -2.765477    0.612294
H                -0.400638   -3.760152    0.888689
H                -1.173766   -2.279188    1.497390
H                -2.619091   -3.548541   -0.129621
H                -1.382337   -3.327485   -1.377498
H                -3.276551   -1.720915   -1.598170
H                -2.942239   -1.085435    0.025489
H                -1.022850   -0.981949   -2.184269
H                -2.680230    0.592799   -2.758033
H                -2.843615    0.997652   -1.033860
H                -0.297345    1.446154   -2.676704
H                -1.472448    2.715132   -2.266627
H                -1.057823    2.303749    0.016284
H                 0.680468    3.470474   -1.640780
H                 0.667908    3.604914    0.124407
H                 2.333210    1.885777    0.385604
H                 2.896801    3.002960   -0.864382
H                 1.970632    1.322823   -2.603903
H                 3.405894    0.839837   -1.686195
C                 3.327601   -1.619461   -2.053353
H                 3.333108   -1.098396   -3.016989
H                 3.438851   -2.691087   -2.222865
H                 4.197906   -1.265923   -1.483328
C                 1.460723   -3.793914   -1.077464
H                 0.732020   -4.476637   -0.641305
H                 2.469335   -4.103383   -0.774939
H                 1.415080   -3.874556   -2.170730
O                -0.898216    0.172346    1.475511
42
(Figure 9) 3 quintet
Co                -0.021405    0.022388    0.078010
N                 0.301191   -2.060888   -0.169439
C                 1.434053   -2.420025   -0.654767
C                 2.380314   -1.279727   -0.965616
N                 1.986345   -0.100573   -0.625147
C                 2.842493    1.053878   -0.905747
C                 2.185257    2.387991   -0.561450
C                 0.917097    2.668956   -1.371466
N                -0.261565    2.018426   -0.758122
C                -1.465869    2.049464   -1.620347
C                -2.479965    1.039914   -1.099375
N                -1.815345   -0.279912   -1.039704
C                -2.678655   -1.354274   -0.502203
C                -2.027786   -2.728053   -0.652306
C                -0.781163   -2.958190    0.214701
H                -0.492781   -4.010887    0.166163
H                -1.026988   -2.718173    1.256208
H                -2.766285   -3.483615   -0.361465
H                -1.776046   -2.902608   -1.707057
H                -3.641599   -1.349233   -1.031580
H                -2.867029   -1.129655    0.553248
H                -1.550669   -0.540421   -1.993600
H                -3.364701    1.009215   -1.748299
H                -2.799142    1.296745   -0.083398
H                -1.156740    1.761652   -2.631645
H                -1.900409    3.055443   -1.665995
H                -0.478251    2.529525    0.099457
H                 1.025081    2.271346   -2.387305
H                 0.739631    3.749451   -1.452685
H                 1.958581    2.439913    0.511627
H                 2.921849    3.170437   -0.776176
H                 3.109143    1.048758   -1.971577
H                 3.778454    0.937402   -0.343536
C                 3.695535   -1.526885   -1.638437
H                 3.715410   -0.989094   -2.596427
H                 3.888881   -2.583033   -1.822104
H                 4.506176   -1.110319   -1.026658
C                 1.901174   -3.815397   -0.937134
H                 1.182329   -4.574799   -0.630408
H                 2.853813   -3.994233   -0.423543
H                 2.092060   -3.921896   -2.012804
O                -0.379654    0.286578    1.699566
46
(Figure 9) 7 singlet
Co                -1.253159    0.281555    0.292323
N                -1.623533   -1.623092    0.043548
C                -0.816989   -2.221875   -0.765412
C                 0.287596   -1.358090   -1.276906
N                 0.144075   -0.105422   -1.001617
C                 1.126891    0.893803   -1.437698
C                 1.548568    1.799279   -0.280436
C                 0.471575    2.756458    0.245997
N                -0.926728    2.242440    0.152750
C                -1.638146    2.737873   -1.058333
C                -2.972146    2.029934   -1.132509
N                -2.721827    0.564463   -1.078539
C                -4.011426   -0.164073   -0.875945
C                -3.875816   -1.681417   -0.782321
C                -2.951231   -2.149031    0.354240
H                -2.951202   -3.237664    0.432817
H                -3.268056   -1.728385    1.308359
H                -4.877387   -2.090730   -0.608700
H                -3.502826   -2.091456   -1.729614
H                -4.673150    0.093253   -1.711766
H                -4.450676    0.227088    0.043124
H                -2.330803    0.269423   -1.977091
H                -3.522529    2.294579   -2.041442
H                -3.581007    2.284523   -0.259874
H                -1.035019    2.511187   -1.939078
H                -1.765611    3.823894   -0.995617
H                -1.418870    2.601879    0.972163
H                 0.506903    3.704709   -0.302103
H                 0.664855    2.970488    1.299494
H                 1.905572    1.162943    0.531358
H                 2.394454    2.400371   -0.631021
H                 0.679542    1.471424   -2.253847
H                 2.015282    0.401170   -1.835658
C                 1.418195   -1.927458   -2.081646
H                 1.472324   -1.438687   -3.060987
H                 1.307970   -3.001814   -2.226557
H                 2.366307   -1.739302   -1.562227
C                -0.943023   -3.617138   -1.288350
H                -1.855249   -4.115802   -0.964766
H                -0.076133   -4.203532   -0.957220
H                -0.916914   -3.593912   -2.384797
O                 0.043200   -0.021584    1.623420
N                -2.756829    1.250307    2.662683
O                -2.663837    0.474201    1.628092
O                -1.851280    2.064226    2.842148
H                -0.487492   -0.109502    2.431746
46
(Figure 9) 7 triplet
Co                -1.304756    0.260173    0.361351
N                -1.600687   -1.670611   -0.046721
C                -0.806339   -2.217328   -0.899193
C                 0.357243   -1.374643   -1.349535
N                 0.199897   -0.117676   -1.143384
C                 1.199257    0.888821   -1.487764
C                 1.530175    1.735986   -0.251414
C                 0.463518    2.734974    0.220217
N                -0.953612    2.258349    0.174635
C                -1.675215    2.701065   -1.052902
C                -3.022691    2.013193   -1.074179
N                -2.789143    0.543948   -0.999785
C                -4.069343   -0.193238   -0.790192
C                -3.905719   -1.710595   -0.775939
C                -2.918429   -2.211001    0.288959
H                -2.906390   -3.303087    0.327129
H                -3.188711   -1.825665    1.275467
H                -4.890275   -2.146977   -0.575364
H                -3.572488   -2.066827   -1.759101
H                -4.754734    0.095238   -1.596165
H                -4.480047    0.156165    0.158476
H                -2.382394    0.234583   -1.887612
H                -3.589868    2.260296   -1.977647
H                -3.607843    2.291164   -0.193094
H                -1.083728    2.411275   -1.924186
H                -1.781470    3.791099   -1.050009
H                -1.433566    2.662325    0.980490
H                 0.516890    3.652478   -0.377375
H                 0.674373    2.999763    1.259479
H                 1.776904    1.054108    0.565839
H                 2.429420    2.319029   -0.480658
H                 0.780217    1.512764   -2.286220
H                 2.118847    0.439597   -1.873038
C                 1.532131   -2.027025   -2.020445
H                 1.475844   -1.875506   -3.106301
H                 1.553492   -3.100417   -1.821499
H                 2.468545   -1.584495   -1.667195
C                -0.978569   -3.572211   -1.512785
H                -1.988334   -3.963227   -1.388058
H                -0.264646   -4.270175   -1.055287
H                -0.741804   -3.519078   -2.581350
O                -0.145983   -0.048633    1.697144
N                -2.755830    1.465832    2.873017
O                -2.899112    0.751837    1.823535
O                -1.620168    1.955059    3.057864
H                -0.330447    0.700801    2.302980
46
(Figure 9) 7 quintet
Co                -1.095026    0.278804    0.657715
N                -1.542482   -1.730731    0.060269
C                -0.835898   -2.203977   -0.904689
C                 0.319560   -1.341792   -1.342494
N                 0.339733   -0.152212   -0.849870
C                 1.401624    0.795342   -1.208704
C                 1.626302    1.820052   -0.097357
C                 0.532318    2.880923    0.051029
N                -0.855406    2.339132    0.054353
C                -1.570435    2.574106   -1.219521
C                -2.931562    1.913486   -1.136546
N                -2.730315    0.471421   -0.890779
C                -4.013248   -0.228525   -0.643527
C                -3.874528   -1.749587   -0.616130
C                -2.855494   -2.273847    0.409718
H                -2.852475   -3.367756    0.417544
H                -3.104755   -1.919766    1.410611
H                -4.856859   -2.173905   -0.380525
H                -3.584510   -2.110914   -1.611313
H                -4.723976    0.045944   -1.435576
H                -4.404141    0.141085    0.306327
H                -2.303086    0.068621   -1.728077
H                -3.504116    2.076641   -2.058202
H                -3.499856    2.319236   -0.293012
H                -0.981245    2.135582   -2.031427
H                -1.667392    3.650519   -1.407203
H                -1.395554    2.774216    0.806595
H                 0.612839    3.610589   -0.763967
H                 0.682821    3.415570    0.993345
H                 1.757001    1.284338    0.847511
H                 2.565100    2.344231   -0.309601
H                 1.112810    1.288384   -2.146769
H                 2.336997    0.257349   -1.393456
C                 1.333806   -1.847067   -2.324588
H                 1.443477   -1.134634   -3.150273
H                 1.073010   -2.826161   -2.725116
H                 2.309314   -1.920840   -1.824725
C                -1.102831   -3.468797   -1.661098
H                -2.009464   -3.973364   -1.329149
H                -0.249909   -4.149339   -1.544257
H                -1.190362   -3.242534   -2.730914
O                -0.016286    0.202337    2.136697
N                -3.159251    1.408765    2.651709
O                -2.749884    0.381670    1.993911
O                -2.599546    2.485877    2.414650
H                -0.552409   -0.056968    2.909065
46
(Figure 9) 6 AF-singlet
Co                -0.196860    0.117946   -0.045892
N                 0.099555   -1.810656    0.134126
C                 1.338823   -2.138212    0.303720
C                 2.302792   -1.025195    0.082298
N                 1.758340    0.145467   -0.009052
C                 2.616519    1.317837   -0.226739
C                 1.931754    2.646443    0.077210
C                 0.648064    2.889233   -0.710160
N                -0.452953    2.080074   -0.143728
C                -1.770220    2.370373   -0.760993
C                -2.739781    1.335371   -0.220228
N                -2.132692    0.007810   -0.492109
C                -2.892750   -1.111240    0.108198
C                -2.281993   -2.447112   -0.300061
C                -0.966103   -2.785665    0.395372
H                -0.643657   -3.782657    0.081476
H                -1.123368   -2.809000    1.482230
H                -2.989520   -3.244440   -0.047084
H                -2.146799   -2.466658   -1.390113
H                -3.935099   -1.052961   -0.229836
H                -2.869830   -0.980367    1.194419
H                -2.160564   -0.128360   -1.508396
H                -3.729378    1.415211   -0.684030
H                -2.840819    1.435410    0.864713
H                -1.667470    2.265497   -1.847131
H                -2.091531    3.392734   -0.531498
H                -0.520158    2.332312    0.854899
H                 0.769355    2.616712   -1.764834
H                 0.369195    3.949686   -0.658928
H                 1.711464    2.716464    1.148723
H                 2.650298    3.436889   -0.166207
H                 2.934563    1.300106   -1.278707
H                 3.517506    1.228834    0.389242
C                 3.774648   -1.284340   -0.018768
H                 4.216547   -0.666002   -0.806693
H                 3.976299   -2.335832   -0.234069
H                 4.268747   -1.021903    0.927474
C                 1.829771   -3.489410    0.727079
H                 1.099279   -3.993401    1.364431
H                 2.771882   -3.396227    1.274126
H                 2.013479   -4.118883   -0.154912
N                -0.039415    0.969544    2.843285
O                 1.419777    0.714167    2.964126
O                -0.269699    2.220454    2.747002
O                -0.620195    0.099314    2.065491
H                 1.478215   -0.234530    2.738136
46
(Figure 9) 6 triplet
Co                -0.190940    0.115390   -0.049825
N                 0.104837   -1.810003    0.137380
C                 1.345685   -2.139880    0.299593
C                 2.309735   -1.030364    0.068955
N                 1.765074    0.140433   -0.028323
C                 2.619659    1.314729   -0.248630
C                 1.938445    2.640137    0.077706
C                 0.649667    2.893530   -0.697344
N                -0.450477    2.081542   -0.133638
C                -1.765305    2.370485   -0.757818
C                -2.737480    1.333201   -0.226938
N                -2.130134    0.005886   -0.499965
C                -2.890767   -1.112541    0.101043
C                -2.275355   -2.449033   -0.297285
C                -0.962438   -2.780910    0.407323
H                -0.640391   -3.781761    0.105991
H                -1.123979   -2.790728    1.493810
H                -2.982646   -3.246298   -0.043388
H                -2.134267   -2.474372   -1.386468
H                -3.931452   -1.057768   -0.242676
H                -2.873322   -0.976659    1.186568
H                -2.158471   -0.130329   -1.516071
H                -3.724166    1.415352   -0.696488
H                -2.844741    1.429118    0.857594
H                -1.653526    2.267224   -1.843252
H                -2.089632    3.391967   -0.529174
H                -0.523026    2.332142    0.863840
H                 0.763228    2.628215   -1.754811
H                 0.373625    3.954067   -0.636284
H                 1.727337    2.697841    1.151972
H                 2.655629    3.432765   -0.162546
H                 2.919885    1.307168   -1.305924
H                 3.530536    1.221745    0.351591
C                 3.781789   -1.289987   -0.027523
H                 4.227559   -0.670617   -0.812247
H                 3.982858   -2.341244   -0.244774
H                 4.272641   -1.031450    0.921575
C                 1.836280   -3.490032    0.726974
H                 1.108507   -3.989687    1.370718
H                 2.781165   -3.395731    1.269017
H                 2.014869   -4.124098   -0.152755
N                -0.062122    0.987362    2.877228
O                 1.398668    0.710691    2.935385
O                -0.281514    2.238158    2.793708
O                -0.697885    0.123664    2.126545
H                 1.432379   -0.238485    2.707240
46
(Figure 9) 6 AF- triplet
Co                -0.112344    0.272583    0.704816
N                 0.231516   -1.827997    0.755359
C                 1.336768   -2.222012    0.230325
C                 2.311213   -1.117213   -0.111807
N                 1.879967    0.083549    0.052830
C                 2.722062    1.257272   -0.206885
C                 2.070241    2.561090    0.261908
C                 0.800679    2.953445   -0.503322
N                -0.402023    2.265997    0.029917
C                -1.553670    2.255916   -0.907304
C                -2.556839    1.188785   -0.477211
N                -1.872998   -0.126462   -0.438843
C                -2.731755   -1.206806    0.090774
C                -2.024968   -2.561317    0.079025
C                -0.879642   -2.705916    1.096725
H                -0.582920   -3.756072    1.160994
H                -1.241709   -2.391058    2.081909
H                -2.769538   -3.328854    0.319470
H                -1.644601   -2.776373   -0.928845
H                -3.654866   -1.269543   -0.502687
H                -3.005712   -0.931697    1.114928
H                -1.608573   -0.373497   -1.395241
H                -3.413955    1.170074   -1.162703
H                -2.921343    1.397716    0.534237
H                -1.168041    2.008408   -1.902751
H                -2.036511    3.239349   -0.959947
H                -0.699048    2.748276    0.883685
H                 0.904589    2.669760   -1.557059
H                 0.651443    4.039995   -0.464769
H                 1.849672    2.504509    1.335955
H                 2.815452    3.353182    0.124562
H                 2.921196    1.313329   -1.285233
H                 3.686505    1.131304    0.298373
C                 3.673059   -1.490550   -0.610094
H                 4.244474   -0.620406   -0.936316
H                 3.580808   -2.194147   -1.445567
H                 4.225924   -2.008594    0.184940
C                 1.750457   -3.628308   -0.087226
H                 1.035627   -4.373024    0.263229
H                 2.730490   -3.834443    0.358767
H                 1.865897   -3.733684   -1.173915
N                -0.892607    1.411183    3.190844
O                 0.513803    1.764553    3.453151
O                -1.556631    2.420673    2.830934
O                -0.984025    0.253728    2.541459
H                 0.928493    0.894134    3.616217
46
(Figure 9) 6 quintet
Co                -0.107677    0.269745    0.752637
N                 0.228369   -1.838266    0.755407
C                 1.337506   -2.227983    0.236407
C                 2.307306   -1.119569   -0.104118
N                 1.878171    0.080758    0.072510
C                 2.725501    1.249643   -0.196490
C                 2.084692    2.564036    0.254612
C                 0.811128    2.948336   -0.506442
N                -0.390741    2.271437    0.042920
C                -1.545680    2.261145   -0.890427
C                -2.546119    1.193288   -0.459224
N                -1.859902   -0.119604   -0.422430
C                -2.725713   -1.203588    0.087854
C                -2.024535   -2.560751    0.067066
C                -0.883850   -2.717618    1.087892
H                -0.589232   -3.768840    1.144611
H                -1.248960   -2.409940    2.074205
H                -2.773197   -3.327302    0.297758
H                -1.640933   -2.768402   -0.941141
H                -3.643885   -1.256721   -0.514313
H                -3.007655   -0.938908    1.112494
H                -1.582828   -0.359954   -1.376884
H                -3.403777    1.173267   -1.144246
H                -2.910707    1.400725    0.552643
H                -1.162679    2.013434   -1.886768
H                -2.028341    3.244522   -0.942562
H                -0.676937    2.768294    0.889784
H                 0.907291    2.648733   -1.556455
H                 0.664339    4.035610   -0.483350
H                 1.875206    2.529757    1.330779
H                 2.832966    3.348717    0.092991
H                 2.928604    1.292485   -1.274655
H                 3.687721    1.122900    0.312855
C                 3.665687   -1.489458   -0.615140
H                 4.231449   -0.619025   -0.949892
H                 3.568881   -2.197338   -1.446276
H                 4.227814   -2.001385    0.177519
C                 1.758421   -3.633195   -0.076665
H                 1.048381   -4.380005    0.279045
H                 2.740443   -3.831812    0.368266
H                 1.871870   -3.743106   -1.163065
N                -0.927518    1.393941    3.234705
O                 0.485582    1.815141    3.305832
O                -1.679999    2.366490    2.968727
O                -1.049179    0.235483    2.579990
H                 0.958734    0.965717    3.408640
45
(Figure 9) 2-4 TS AF-singlet
C                 2.940485   -1.067693   -0.212937
C                 3.305923   -0.504558   -1.507910
N                 1.670973   -0.905291    0.095171
N                 2.275066   -0.109258   -2.218913
C                 4.725723   -0.391632   -1.984419
H                 4.981071    0.660844   -2.163752
H                 5.430647   -0.802190   -1.260056
H                 4.857433   -0.924757   -2.934683
C                 3.949125   -1.778068    0.643330
H                 3.579908   -1.944083    1.657021
H                 4.223377   -2.747807    0.204933
H                 4.865722   -1.182000    0.711835
Co                 0.598605   -0.045131   -1.285251
N                 0.690421    2.099351   -1.408259
N                -1.014204    0.282766   -0.120514
C                -0.654796    2.541947   -0.989145
H                -0.680338    3.617846   -0.770226
H                -1.341892    2.334008   -1.815939
C                -1.052709    1.728908    0.227938
H                -2.051352    2.012078    0.583899
H                -0.334993    1.898066    1.038519
C                 2.454415    0.629717   -3.463414
H                 3.390010    0.350631   -3.956901
H                 1.622665    0.371259   -4.125808
C                 1.078387    2.654449   -2.720473
H                 0.304852    2.356363   -3.435658
H                 1.089924    3.753028   -2.670345
C                 1.081893   -1.605600    1.242707
H                 1.231754   -1.004882    2.150728
H                 1.580122   -2.568781    1.392336
C                -1.237653   -0.570433    1.080226
H                -0.956436    0.004429    1.969793
H                -2.306986   -0.800281    1.155254
C                -0.415679   -1.852244    1.047139
H                -0.754729   -2.499376    1.865233
H                -0.589783   -2.385576    0.102873
C                 2.437487    2.142978   -3.189735
H                 2.695185    2.664487   -4.119333
H                 3.210267    2.383857   -2.447166
H                 1.365807    2.423404   -0.714055
H                -1.799120    0.119350   -0.771899
O                -0.489521   -0.180675   -2.983693
N                -1.617424   -0.897280   -2.831772
O                -2.660445   -0.268881   -2.360561
O                -1.471426   -2.166981   -2.623461
45
(Figure 9) 2-4 TS triplet
C                 2.906591   -1.020506   -0.220772
C                 3.256441   -0.527535   -1.557898
N                 1.650421   -0.822415    0.091282
N                 2.221857   -0.241918   -2.309152
C                 4.682703   -0.329382   -1.987760
H                 4.879439    0.735074   -2.168961
H                 5.382438   -0.684439   -1.229209
H                 4.884788   -0.860884   -2.926550
C                 3.964642   -1.643849    0.644300
H                 3.556354   -2.146338    1.522102
H                 4.552816   -2.365250    0.065472
H                 4.659445   -0.866938    0.991881
Co                 0.530588   -0.147022   -1.376387
N                 0.801953    1.980506   -1.374797
N                -1.074100    0.226685   -0.186285
C                -0.437939    2.510502   -0.775471
H                -0.317151    3.543391   -0.422245
H                -1.211045    2.495364   -1.552154
C                -0.850390    1.589205    0.362264
H                -1.761778    1.958409    0.850591
H                -0.055526    1.528800    1.113721
C                 2.396634    0.505743   -3.553411
H                 3.321513    0.214012   -4.061978
H                 1.551911    0.269334   -4.205903
C                 1.113145    2.565855   -2.692203
H                 0.278366    2.322478   -3.357595
H                 1.179114    3.661593   -2.615722
C                 1.047339   -1.299594    1.336839
H                 0.994618   -0.456975    2.040387
H                 1.648510   -2.084736    1.802491
C                -1.427743   -0.765464    0.868914
H                -1.597653   -0.234825    1.813896
H                -2.370527   -1.242258    0.581172
C                -0.364196   -1.842305    1.075636
H                -0.666147   -2.448849    1.938584
H                -0.335516   -2.503715    0.199674
C                 2.419879    2.018728   -3.264428
H                 2.628356    2.543142   -4.204559
H                 3.243476    2.239798   -2.572505
H                 1.580356    2.174642   -0.742585
H                -1.871744    0.297040   -0.832551
O                -0.553186   -0.199701   -3.056715
N                -1.746081   -0.776444   -2.875543
O                -2.730650   -0.007866   -2.511015
O                -1.754562   -2.034785   -2.582196
45
(Figure 9) 2-4 TS AF-triplet
Co                 0.001079    0.035114    0.289309
N                 1.863129   -0.379518   -0.653382
C                 3.017391    0.514815   -0.678104
C                 2.735926    1.869263   -0.027857
C                 1.590629    2.637270   -0.691673
N                 0.270645    2.188368   -0.201268
C                -0.848238    2.693119   -1.022758
C                -2.086728    1.842233   -0.777087
N                -1.734877    0.434574   -1.029442
C                -2.881676   -0.475473   -0.868434
C                -2.532233   -1.913983   -1.248527
C                -1.516274   -2.580751   -0.308173
N                -0.212044   -1.935115   -0.411592
C                 0.737891   -2.388621   -1.173382
C                 1.960126   -1.547809   -1.215538
C                 3.221045   -2.034364   -1.872827
H                 3.461152   -1.409404   -2.744519
H                 3.150060   -3.074385   -2.195044
H                 4.063203   -1.938617   -1.174989
C                 0.685010   -3.641299   -2.006056
H                -0.335436   -4.001535   -2.147612
H                 1.276477   -4.440832   -1.538351
H                 1.122589   -3.453075   -2.992741
H                -1.466382   -3.655114   -0.512979
H                -1.857500   -2.453632    0.724277
H                -3.455348   -2.505540   -1.223740
H                -2.146601   -1.944615   -2.277332
H                -3.725941   -0.129935   -1.485471
H                -3.194190   -0.429918    0.180759
H                -1.411746    0.359478   -1.995642
H                -2.912736    2.177885   -1.421706
H                -2.410321    1.920184    0.267359
H                -0.557661    2.594265   -2.075722
H                -1.057349    3.753595   -0.827252
H                 0.158549    2.554193    0.745304
H                 1.618518    2.468602   -1.775229
H                 1.705375    3.718367   -0.526054
H                 2.525122    1.743830    1.040314
H                 3.653220    2.464456   -0.112264
H                 3.325647    0.675422   -1.722510
H                 3.868749    0.035028   -0.173690
O                 0.769273    0.446575    2.214283
N                -0.376986    0.152283    2.817578
O                -1.342701   -0.117871    1.947612
O                -0.623915    0.525291    4.010190
45
(Figure 9) 2-4 TS quintet
C                 2.822756   -1.246881   -0.339718
C                 3.274444   -0.514038   -1.525154
N                 1.542107   -1.145994   -0.053979
N                 2.316349   -0.013820   -2.267523
C                 4.744495   -0.349416   -1.820672
H                 4.939487    0.619200   -2.291217
H                 5.337440   -0.403023   -0.903800
H                 5.108109   -1.131961   -2.501861
C                 3.762738   -2.077897    0.490104
H                 3.345759   -3.082937    0.635098
H                 4.747501   -2.181414    0.031021
H                 3.886808   -1.641531    1.492236
Co                 0.379700   -0.102206   -1.458504
N                 0.531692    2.102214   -1.531324
N                -1.016045    0.496050    0.166320
C                -0.766046    2.608841   -1.052509
H                -0.765212    3.704700   -0.960089
H                -1.526996    2.323549   -1.787501
C                -1.057739    1.967261    0.297903
H                -2.019513    2.315189    0.697340
H                -0.270693    2.255759    1.004926
C                 2.563452    0.774852   -3.462962
H                 3.563269    0.604651   -3.878582
H                 1.830679    0.460020   -4.218316
C                 0.927875    2.659052   -2.837349
H                 0.229526    2.273255   -3.588870
H                 0.834395    3.756013   -2.821414
C                 1.002722   -1.877213    1.086342
H                 1.515697   -1.557179    2.006909
H                 1.206957   -2.952930    0.977379
C                -0.896836   -0.206658    1.461397
H                -0.124859    0.307445    2.046205
H                -1.840212   -0.128618    2.019843
C                -0.502527   -1.671528    1.262979
H                -0.812381   -2.247082    2.143352
H                -1.041786   -2.078544    0.396560
C                 2.361881    2.276454   -3.201621
H                 2.639417    2.821661   -4.112091
H                 3.042739    2.600099   -2.401706
H                 1.244216    2.373990   -0.851413
H                -1.890800    0.194825   -0.268511
O                -1.016373    0.007647   -3.100668
N                -1.218104   -1.302400   -3.104905
O                -2.316357   -1.792177   -3.496598
O                -0.411972   -1.970969   -2.294402
45
(Figure 9) 4-5 TS AF-singlet
Co                -1.380774    0.327169    0.239732
N                -1.645193   -1.605308   -0.064314
C                -0.792014   -2.191239   -0.837493
C                 0.406550   -1.373340   -1.212156
N                 0.228155   -0.104430   -1.081741
C                 1.243029    0.897677   -1.377611
C                 1.452837    1.801289   -0.152301
C                 0.352783    2.826896    0.164275
N                -1.055765    2.334420    0.080214
C                -1.716616    2.752741   -1.183856
C                -3.065695    2.064654   -1.264085
N                -2.837636    0.602020   -1.176884
C                -4.101408   -0.133207   -0.920177
C                -3.920079   -1.650305   -0.921072
C                -2.972205   -2.169702    0.174099
H                -2.959768   -3.264044    0.177133
H                -3.309786   -1.817671    1.153551
H                -4.905073   -2.107240   -0.770893
H                -3.545009   -1.978683   -1.899715
H                -4.843358    0.144806   -1.681329
H                -4.470378    0.201593    0.054432
H                -2.459184    0.282059   -2.071231
H                -3.603415    2.333325   -2.181699
H                -3.678645    2.351067   -0.402456
H                -1.084301    2.435157   -2.018402
H                -1.822490    3.844004   -1.227614
H                -1.571802    2.762940    0.851163
H                 0.453880    3.690956   -0.505376
H                 0.509931    3.185565    1.185446
H                 1.607524    1.155426    0.716632
H                 2.377694    2.369924   -0.309806
H                 0.880554    1.490911   -2.227360
H                 2.201808    0.456892   -1.671116
C                 1.642690   -2.068822   -1.717151
H                 1.630221   -2.127753   -2.813894
H                 1.694549   -3.089443   -1.326652
H                 2.547419   -1.532884   -1.417055
C                -0.962534   -3.572836   -1.408976
H                -0.288262   -3.733155   -2.253561
H                -1.991357   -3.727587   -1.747487
H                -0.741002   -4.330972   -0.645633
O                -0.425421    0.202682    1.853767
N                -1.851673    1.001978    2.772917
O                -2.887190    0.832770    2.024998
O                -1.586931    2.162963    3.155146
45
(Figure 9) 4-5 TS triplet
Co                -1.393593    0.333210    0.251412
N                -1.651939   -1.603633   -0.060391
C                -0.796863   -2.186985   -0.832641
C                 0.403798   -1.369417   -1.206395
N                 0.228617   -0.101198   -1.075925
C                 1.243393    0.899852   -1.372904
C                 1.451538    1.807044   -0.150058
C                 0.351076    2.833278    0.161951
N                -1.057243    2.340686    0.079678
C                -1.717714    2.754154   -1.185705
C                -3.065756    2.064526   -1.262972
N                -2.835337    0.602350   -1.167299
C                -4.101723   -0.132172   -0.918519
C                -3.923574   -1.649537   -0.920848
C                -2.977973   -2.171384    0.174804
H                -2.964253   -3.265664    0.174942
H                -3.318086   -1.822519    1.154359
H                -4.909791   -2.104426   -0.772564
H                -3.547691   -1.977479   -1.899301
H                -4.837750    0.148691   -1.684110
H                -4.475578    0.202591    0.054048
H                -2.450128    0.279692   -2.058017
H                -3.603139    2.325659   -2.182836
H                -3.680227    2.354401   -0.403694
H                -1.085232    2.433153   -2.018840
H                -1.824307    3.845148   -1.234383
H                -1.573661    2.770468    0.849471
H                 0.452059    3.694822   -0.511052
H                 0.508136    3.196065    1.181728
H                 1.603314    1.163792    0.720972
H                 2.376500    2.375429   -0.308312
H                 0.881640    1.490767   -2.224679
H                 2.202881    0.459026   -1.664568
C                 1.638667   -2.068387   -1.710297
H                 1.622609   -2.135424   -2.806503
H                 1.691811   -3.086368   -1.312969
H                 2.544238   -1.530293   -1.416818
C                -0.964856   -3.568459   -1.405617
H                -0.290372   -3.726889   -2.250348
H                -1.993334   -3.725167   -1.744113
H                -0.741583   -4.326611   -0.642800
O                -0.407150    0.210040    1.828543
N                -1.826919    0.967495    2.756758
O                -2.849622    0.806154    1.974391
O                -1.580225    2.126786    3.156826
45
(Figure 9) 4-5 TS AF-triplet
Co                 0.055615    0.037230    0.417792
N                 1.869622   -0.359297   -0.682585
C                 3.033875    0.523194   -0.662938
C                 2.754915    1.846552    0.049151
C                 1.629503    2.652247   -0.602008
N                 0.290756    2.180261   -0.178989
C                -0.782305    2.608536   -1.100479
C                -2.030129    1.771834   -0.864850
N                -1.669712    0.348986   -0.992569
C                -2.833808   -0.537367   -0.815172
C                -2.505355   -1.990545   -1.147861
C                -1.467028   -2.620116   -0.208135
N                -0.174721   -1.959243   -0.360257
C                 0.708362   -2.349429   -1.209189
C                 1.947493   -1.500597   -1.272318
C                 3.181843   -1.983737   -1.978026
H                 3.412905   -1.318397   -2.821274
H                 3.080117   -3.004764   -2.348584
H                 4.037463   -1.936398   -1.291927
C                 0.602212   -3.532752   -2.129487
H                -0.419373   -3.908986   -2.202717
H                 1.255496   -4.343376   -1.779768
H                 0.946023   -3.250693   -3.131252
H                -1.399310   -3.697902   -0.389068
H                -1.786744   -2.468369    0.828445
H                -3.429094   -2.576401   -1.076146
H                -2.142956   -2.063997   -2.182645
H                -3.664741   -0.198790   -1.453564
H                -3.156247   -0.453534    0.228165
H                -1.306840    0.200661   -1.936417
H                -2.814563    2.055384   -1.581871
H                -2.415393    1.927398    0.147992
H                -0.427138    2.432668   -2.122845
H                -1.007366    3.678831   -0.999307
H                 0.096971    2.591141    0.735984
H                 1.692021    2.540350   -1.691120
H                 1.737392    3.722016   -0.376213
H                 2.516695    1.664277    1.103869
H                 3.678374    2.436952    0.015021
H                 3.349633    0.723032   -1.697435
H                 3.870393    0.003898   -0.173811
O                 0.929600   -0.170357    2.123182
N                -0.794641    0.197155    2.993089
O                -1.552308    0.461533    1.988912
O                -0.803589    0.973720    3.957268
45
(Figure 9) 4-5 TS quintet
Co                 0.057646    0.046245    0.432110
N                 1.879681   -0.358789   -0.683019
C                 3.046087    0.520715   -0.688462
C                 2.774087    1.866760   -0.018868
C                 1.627758    2.643017   -0.670351
N                 0.303330    2.189818   -0.190345
C                -0.801721    2.643307   -1.058212
C                -2.035246    1.790739   -0.804117
N                -1.666809    0.374896   -0.981554
C                -2.829784   -0.520499   -0.849498
C                -2.485700   -1.972406   -1.173633
C                -1.477339   -2.607499   -0.204104
N                -0.173825   -1.962237   -0.330460
C                 0.708477   -2.352087   -1.180637
C                 1.956821   -1.514505   -1.242430
C                 3.195186   -2.024662   -1.921384
H                 3.446251   -1.378966   -2.774045
H                 3.087899   -3.051886   -2.272618
H                 4.041006   -1.972413   -1.223444
C                 0.594088   -3.525179   -2.112585
H                -0.432433   -3.883662   -2.202848
H                 1.228892   -4.349120   -1.759743
H                 0.958034   -3.240684   -3.106545
H                -1.415537   -3.686414   -0.379795
H                -1.817579   -2.446779    0.823531
H                -3.410978   -2.559090   -1.133062
H                -2.092268   -2.043351   -2.197076
H                -3.637650   -0.183979   -1.518085
H                -3.193923   -0.441191    0.179576
H                -1.296424    0.263393   -1.927516
H                -2.846105    2.087378   -1.485992
H                -2.388329    1.913923    0.225738
H                -0.486300    2.502464   -2.099030
H                -1.028138    3.708560   -0.914776
H                 0.160857    2.594963    0.735878
H                 1.658726    2.489044   -1.755878
H                 1.741991    3.721472   -0.490747
H                 2.560913    1.720377    1.046091
H                 3.693045    2.460040   -0.097127
H                 3.359037    0.687104   -1.729740
H                 3.883424    0.015036   -0.186746
O                 0.914369    0.268773    2.121051
N                -0.738576    0.053111    2.977677
O                -1.584160    0.075592    1.997238
O                -0.944857    0.791474    3.953623
45
(Figure 9) 2-3 TS AF-singlet
Co                 0.036887    0.117442    0.427331
N                 0.324789   -1.799440    0.379112
C                 1.569723   -2.165893    0.337851
C                 2.516599   -1.052421    0.112541
N                 1.982857    0.131064    0.196810
C                 2.836277    1.308419   -0.013947
C                 2.195459    2.621067    0.424460
C                 0.858410    2.923107   -0.243279
N                -0.219868    2.096879    0.341955
C                -1.542284    2.400654   -0.257911
C                -2.519291    1.339599    0.215962
N                -1.916685    0.027006   -0.111149
C                -2.690589   -1.117225    0.412072
C                -2.059534   -2.435635   -0.019953
C                -0.734040   -2.767906    0.666975
H                -0.427036   -3.774203    0.369656
H                -0.881941   -2.764440    1.755861
H                -2.756380   -3.246391    0.221349
H                -1.924741   -2.437338   -1.110444
H                -3.722771   -1.055033    0.041733
H                -2.705617   -1.030629    1.502492
H                -1.912518   -0.056097   -1.132497
H                -3.502006    1.452828   -0.257957
H                -2.637050    1.384419    1.302355
H                -1.436044    2.351544   -1.348170
H                -1.874197    3.409374    0.015874
H                -0.261883    2.326127    1.344024
H                 0.901033    2.716531   -1.319413
H                 0.603271    3.983200   -0.111071
H                 2.064914    2.631659    1.511707
H                 2.901645    3.419133    0.166766
H                 3.074986    1.357391   -1.085884
H                 3.781710    1.172988    0.523322
C                 3.962411   -1.306337   -0.193584
H                 4.337786   -0.576553   -0.917424
H                 4.106055   -2.310779   -0.598996
H                 4.567638   -1.213986    0.719528
C                 2.055808   -3.572364    0.543800
H                 1.494328   -4.058365    1.347639
H                 3.115894   -3.583609    0.805970
H                 1.920858   -4.166389   -0.370528
N                 0.641407    1.345512    3.436959
O                 1.877363    1.114028    3.415071
O                 0.260487    2.530595    3.182377
O                -0.388311    0.027737    2.361318
45
(Figure 9) 2-3 TS triplet
Co                 0.048331    0.126165    0.458767
N                 0.328975   -1.791126    0.417156
C                 1.573481   -2.162127    0.343939
C                 2.513344   -1.052105    0.107373
N                 1.975371    0.133723    0.193144
C                 2.831881    1.309507   -0.015359
C                 2.198604    2.621651    0.433653
C                 0.862325    2.928046   -0.231612
N                -0.216980    2.101940    0.351827
C                -1.532862    2.399075   -0.267540
C                -2.517438    1.340764    0.195198
N                -1.912549    0.026857   -0.117583
C                -2.689106   -1.112958    0.408295
C                -2.049111   -2.434888    0.001577
C                -0.731493   -2.755857    0.710155
H                -0.422289   -3.766246    0.430173
H                -0.893438   -2.738354    1.796579
H                -2.747590   -3.244333    0.242876
H                -1.899113   -2.448910   -1.086919
H                -3.717330   -1.059655    0.025014
H                -2.718066   -1.012999    1.497467
H                -1.894911   -0.064059   -1.137789
H                -3.492871    1.455518   -0.293588
H                -2.651704    1.389543    1.279541
H                -1.410414    2.344827   -1.355855
H                -1.868421    3.409154   -0.003725
H                -0.271178    2.342398    1.350054
H                 0.905067    2.721961   -1.307840
H                 0.607418    3.987992   -0.098825
H                 2.069615    2.625001    1.521279
H                 2.906531    3.419177    0.179139
H                 3.064986    1.365674   -1.088228
H                 3.779794    1.167730    0.515542
C                 3.958852   -1.298926   -0.208472
H                 4.324566   -0.570723   -0.938976
H                 4.105172   -2.303598   -0.612288
H                 4.573053   -1.199738    0.698036
C                 2.058066   -3.572665    0.528438
H                 1.514226   -4.062482    1.342066
H                 3.123636   -3.590540    0.766814
H                 1.900372   -4.160627   -0.386108
N                 0.620369    1.297606    3.409021
O                 1.851405    1.042857    3.369811
O                 0.250615    2.494112    3.194532
O                -0.433382    0.048907    2.373906
45
(Figure 9) 2-3 TS AF-triplet
C                 2.804309   -1.320700   -0.461218
C                 3.276148   -0.515400   -1.639260
N                 1.537248   -1.277902   -0.227148
N                 2.337259   -0.091738   -2.408246
C                 4.751084   -0.269412   -1.791972
H                 5.180325   -0.003873   -0.818835
H                 5.256082   -1.184422   -2.129288
H                 4.964254    0.533204   -2.499770
C                 3.765312   -2.116827    0.370417
H                 3.417211   -3.155557    0.437451
H                 4.777581   -2.105619   -0.035407
H                 3.786499   -1.721554    1.395502
Co                 0.341534   -0.187912   -1.567435
N                 0.522558    1.994973   -1.607540
N                -1.067500    0.341176    0.016300
C                -0.782867    2.488692   -1.120722
H                -0.776576    3.580791   -0.998118
H                -1.535926    2.223756   -1.870845
C                -1.097059    1.805835    0.204729
H                -2.062925    2.150446    0.597962
H                -0.320513    2.063691    0.935054
C                 2.573710    0.730440   -3.587525
H                 3.578206    0.587674   -3.999164
H                 1.848214    0.412335   -4.344991
C                 0.905589    2.571373   -2.910654
H                 0.208711    2.181559   -3.662011
H                 0.795592    3.665924   -2.882100
C                 0.974514   -2.044113    0.886171
H                 1.463981   -1.730920    1.819241
H                 1.214111   -3.106952    0.743939
C                -0.973924   -0.423822    1.278716
H                -0.236078    0.074227    1.919253
H                -1.937221   -0.400209    1.806841
C                -0.539421   -1.870123    1.018985
H                -0.863154   -2.496114    1.858819
H                -1.044873   -2.242650    0.118616
C                 2.344252    2.218309   -3.281524
H                 2.616482    2.787408   -4.177830
H                 3.019958    2.529942   -2.472864
H                 1.235246    2.263369   -0.925638
H                -1.929383    0.052363   -0.461086
O                -0.400813   -1.325271   -2.850450
N                -2.243277   -0.766799   -2.923038
O                -2.858721   -1.073880   -1.866291
O                -2.338452    0.399461   -3.378136
45
(Figure 9) 2-3 TS quintet
C                 2.786475   -1.326941   -0.484542
C                 3.262747   -0.512901   -1.658328
N                 1.519768   -1.290796   -0.253290
N                 2.330654   -0.086339   -2.433580
C                 4.738699   -0.262903   -1.796356
H                 5.159172   -0.003201   -0.817830
H                 5.248068   -1.175054   -2.134908
H                 4.956745    0.544456   -2.497238
C                 3.748360   -2.121495    0.348409
H                 3.391018   -3.155625    0.432950
H                 4.757122   -2.125018   -0.066250
H                 3.782885   -1.712255    1.367796
Co                 0.320778   -0.164599   -1.579727
N                 0.517659    2.013449   -1.614329
N                -1.085564    0.358353    0.000752
C                -0.778241    2.522518   -1.116096
H                -0.750118    3.611596   -0.971902
H                -1.536502    2.286878   -1.869236
C                -1.103309    1.823249    0.199240
H                -2.066872    2.172381    0.593537
H                -0.326665    2.067897    0.933936
C                 2.576531    0.750923   -3.600492
H                 3.582894    0.610820   -4.008659
H                 1.854935    0.446602   -4.367330
C                 0.912047    2.596854   -2.911421
H                 0.216094    2.218755   -3.669519
H                 0.811519    3.692032   -2.874849
C                 0.954372   -2.050799    0.862337
H                 1.451422   -1.743264    1.793426
H                 1.181900   -3.116243    0.718908
C                -0.980553   -0.410709    1.261871
H                -0.233751    0.083324    1.894997
H                -1.938216   -0.380648    1.799549
C                -0.557757   -1.861192    1.002499
H                -0.881138   -2.480140    1.847772
H                -1.071617   -2.233347    0.107854
C                 2.350945    2.236238   -3.276950
H                 2.632663    2.814186   -4.164640
H                 3.023200    2.534334   -2.460341
H                 1.235587    2.262152   -0.929820
H                -1.953104    0.071973   -0.464914
O                -0.417779   -1.473257   -2.701427
N                -2.147217   -0.895611   -2.849650
O                -2.824104   -1.215373   -1.828964
O                -2.164469    0.303919   -3.254357
46
(Figure 9) 6-7 TS AF-singlet
Co                -0.104623    0.230490    0.508736
N                 0.194008   -1.676579    0.726347
C                 1.340089   -2.124273    0.326786
C                 2.287845   -1.052710   -0.104899
N                 1.780290    0.136687   -0.133280
C                 2.638069    1.294208   -0.407427
C                 2.046855    2.592021    0.141222
C                 0.712616    2.954885   -0.496688
N                -0.419703    2.155841    0.050717
C                -1.611823    2.273855   -0.840801
C                -2.614256    1.196917   -0.481467
N                -1.901464   -0.104371   -0.502356
C                -2.764625   -1.198627    0.000656
C                -2.025703   -2.527477    0.105515
C                -0.912634   -2.524419    1.163493
H                -0.588583   -3.545160    1.371560
H                -1.295952   -2.085731    2.090189
H                -2.754340   -3.294870    0.390452
H                -1.605366   -2.812821   -0.867755
H                -3.634435   -1.302979   -0.661359
H                -3.123651   -0.897525    0.989361
H                -1.668912   -0.316071   -1.475595
H                -3.457494    1.196283   -1.183126
H                -2.995027    1.345244    0.532033
H                -1.265432    2.118680   -1.867679
H                -2.048877    3.275556   -0.765672
H                -0.669047    2.577016    0.952867
H                 0.761977    2.762601   -1.573947
H                 0.487320    4.017871   -0.352234
H                 1.942117    2.531925    1.230013
H                 2.762870    3.391318   -0.080697
H                 2.760961    1.379088   -1.496055
H                 3.630281    1.132285    0.026611
C                 3.718522   -1.359293   -0.429672
H                 4.355252   -1.084462    0.423612
H                 4.048684   -0.771774   -1.292452
H                 3.867072   -2.419444   -0.639894
C                 1.791172   -3.550238    0.267684
H                 1.031973   -4.258715    0.596674
H                 2.689418   -3.672548    0.886038
H                 2.076498   -3.791642   -0.764188
N                -0.679935    1.155271    3.069496
O                 0.925528    0.720339    2.728470
O                -0.760236    2.393388    3.123664
O                -1.424958    0.450158    2.297189
H                 0.893671   -0.229360    2.955466
46
(Figure 9) 6-7 TS triplet
Co                -0.037632    0.315540    0.881835
N                 0.272933   -1.583304    1.108115
C                 1.259619   -2.063202    0.418161
C                 2.105055   -1.025001   -0.232839
N                 1.631194    0.174960   -0.121998
C                 2.322723    1.360741   -0.641649
C                 2.084808    2.554033    0.287016
C                 0.685261    3.169996    0.218189
N                -0.429712    2.170414    0.241335
C                -1.076569    2.015391   -1.094504
C                -2.153243    0.946403   -1.002871
N                -1.525701   -0.311596   -0.551719
C                -2.501460   -1.303451   -0.054687
C                -1.833654   -2.599332    0.406688
C                -0.838526   -2.418374    1.567946
H                -0.491850   -3.392851    1.921591
H                -1.318596   -1.895409    2.396932
H                -2.619867   -3.287922    0.736896
H                -1.311073   -3.071042   -0.436189
H                -3.237391   -1.535580   -0.838326
H                -3.033808   -0.838656    0.781035
H                -1.011501   -0.722785   -1.332846
H                -2.668392    0.828464   -1.964888
H                -2.892371    1.235494   -0.247449
H                -0.302077    1.719016   -1.808355
H                -1.500483    2.973559   -1.417086
H                -1.149020    2.536102    0.869021
H                 0.588774    3.772033   -0.692777
H                 0.547576    3.835366    1.074628
H                 2.303067    2.242550    1.313519
H                 2.801206    3.339903    0.021542
H                 1.943270    1.570691   -1.649848
H                 3.397191    1.176991   -0.715104
C                 3.344165   -1.443748   -0.961579
H                 4.086713   -1.818836   -0.244560
H                 3.784597   -0.637173   -1.548176
H                 3.101202   -2.274635   -1.634328
C                 1.561225   -3.507771    0.167523
H                 0.955351   -4.178941    0.776580
H                 2.622031   -3.699843    0.366462
H                 1.384876   -3.737772   -0.891742
N                -0.996976    1.343901    3.166098
O                 0.628238    1.260826    2.933765
O                -1.366089    2.519805    3.274139
O                -1.530763    0.536139    2.286058
H                 0.831691    0.429746    3.406054
46
(Figure 9) 6-7 TS AF-triplet
Co                -0.089116    0.305579    0.974435
N                 0.265972   -1.788642    0.934906
C                 1.287424   -2.164617    0.250187
C                 2.270189   -1.071246   -0.069862
N                 1.862123    0.128604    0.160962
C                 2.747577    1.260875   -0.114964
C                 2.108338    2.610608    0.208675
C                 0.832244    2.889207   -0.587187
N                -0.359857    2.232837    0.007964
C                -1.497881    2.155772   -0.942321
C                -2.487213    1.093336   -0.485272
N                -1.766925   -0.188821   -0.332952
C                -2.653773   -1.274750    0.131451
C                -1.934531   -2.619424    0.207404
C                -0.835170   -2.683501    1.278420
H                -0.493125   -3.714757    1.406795
H                -1.244359   -2.337789    2.233148
H                -2.679369   -3.387431    0.445580
H                -1.499354   -2.868546   -0.770038
H                -3.516417   -1.361626   -0.545149
H                -3.027760   -0.989846    1.120249
H                -1.399869   -0.456902   -1.248752
H                -3.309692    1.005529   -1.208129
H                -2.906640    1.351556    0.492510
H                -1.092148    1.866127   -1.918038
H                -1.993011    3.128309   -1.052261
H                -0.657912    2.803079    0.803456
H                 0.947924    2.499289   -1.605070
H                 0.653581    3.969393   -0.664398
H                 1.902367    2.686606    1.281761
H                 2.847420    3.381178   -0.039549
H                 3.031969    1.233003   -1.176414
H                 3.672812    1.139070    0.464384
C                 3.622955   -1.386366   -0.631941
H                 4.395964   -0.889333   -0.032583
H                 3.700884   -0.982294   -1.650903
H                 3.824770   -2.457691   -0.658017
C                 1.558716   -3.545606   -0.269373
H                 0.682705   -4.192271   -0.205265
H                 2.384292   -4.003001    0.292018
H                 1.876776   -3.483188   -1.316691
N                -1.027580    1.466778    3.242210
O                 0.556273    1.536451    2.980380
O                -1.528289    2.598614    3.145985
O                -1.480646    0.450536    2.547676
H                 0.863376    0.736151    3.452181
46
(Figure 9) 6-7 TS quintet
Co                -0.083168    0.299710    0.954694
N                 0.265906   -1.797644    0.927480
C                 1.293794   -2.174306    0.253122
C                 2.274397   -1.077926   -0.066076
N                 1.871031    0.120840    0.180808
C                 2.751009    1.255893   -0.104620
C                 2.110925    2.605882    0.216751
C                 0.839653    2.890255   -0.585984
N                -0.354227    2.235025    0.004698
C                -1.495146    2.160362   -0.941611
C                -2.484808    1.100327   -0.477742
N                -1.769618   -0.186637   -0.335723
C                -2.655847   -1.269876    0.136499
C                -1.940257   -2.617113    0.204988
C                -0.836098   -2.690422    1.270766
H                -0.498605   -3.723892    1.392701
H                -1.240089   -2.347846    2.228840
H                -2.686627   -3.383227    0.444463
H                -1.511101   -2.864763   -0.775492
H                -3.524688   -1.353323   -0.532434
H                -3.019443   -0.983954    1.128768
H                -1.413070   -0.454375   -1.255779
H                -3.315274    1.017767   -1.191868
H                -2.892529    1.358245    0.505284
H                -1.093965    1.869303   -1.918847
H                -1.989488    3.133467   -1.050182
H                -0.650674    2.797684    0.806577
H                 0.957913    2.501203   -1.603951
H                 0.665047    3.971188   -0.662259
H                 1.898339    2.679577    1.288996
H                 2.853479    3.375244   -0.024662
H                 3.030360    1.224518   -1.167212
H                 3.678884    1.138454    0.471209
C                 3.618303   -1.387065   -0.651472
H                 4.400086   -0.881811   -0.070989
H                 3.672214   -0.988201   -1.674182
H                 3.825948   -2.457197   -0.676935
C                 1.574626   -3.555635   -0.260281
H                 0.708437   -4.213331   -0.178455
H                 2.415219   -3.998294    0.290307
H                 1.875010   -3.495914   -1.313150
N                -1.028802    1.475941    3.231334
O                 0.509088    1.591057    3.012561
O                -1.573659    2.588722    3.091637
O                -1.452954    0.415050    2.567387
H                 0.836482    0.777875    3.447644
