1
---Biprotonated phosphonate---
25      -0.146992424     -1.477413832      0.501829882
57
Biprotonated 0 SCF Done: -2298.40615840 A.U.
  Ru    -0.011979     0.004167    -0.321964
  O     -0.578880     1.662002    -1.621426
  C     -1.032242     2.428829     0.914686
  N     -0.486991     1.213261     1.146535
  C     -0.267027     0.738403     2.416612
  C     -0.569623     1.554536     3.509030
  C     -1.080036     2.832101     3.289714
  C     -1.315595     3.272803     1.981176
  C      0.281658    -0.617857     2.441811
  C      0.628215    -1.374442     3.563091
  C      1.187913    -2.639013     3.389415
  C      1.430370    -3.121967     2.098263
  C      1.076652    -2.347776     0.999021
  N      0.484897    -1.146338     1.190222
  O      1.003457    -4.179033    -1.004075
  N      1.961817     0.690110    -0.529496
  C      2.866030     0.785280     0.458493
  C      4.188625     1.128139     0.227829
  C      4.628783     1.385122    -1.075525
  C      3.671224     1.283274    -2.091365
  C      2.364377     0.938587    -1.789587
  O      0.559205    -1.707188    -1.558906
  N     -1.977375    -0.698979    -0.490353
  C     -2.387362    -1.007215    -1.734642
  C     -3.688936    -1.393478    -2.008267
  C     -4.633336    -1.479229    -0.978204
  C     -4.185778    -1.158756     0.308583
  C     -2.868738    -0.776784     0.510423
  O     -1.268773     4.213830    -1.170339
  H     -1.721990     4.265824     1.776456
  H     -1.302876     3.481433     4.138565
  H     -0.399977     1.189495     4.524002
  H      1.904813    -4.092199     1.937112
  H      1.455750    -3.239197     4.261041
  H      0.467788    -0.969623     4.564335
  H      1.595732     0.846817    -2.558849
  H      3.943752     1.462862    -3.133295
  H      2.512428     0.564029     1.469709
  H     -2.508956    -0.508937     1.508188
  H     -3.967291    -1.622901    -3.038989
  H     -1.628923    -0.929370    -2.515605
  H     -4.867092    -1.196442     1.161411
  H      4.881356     1.178541     1.070453
  C      6.041001     1.767132    -1.366298
  H      6.156817     2.862129    -1.378253
  H      6.734595     1.379650    -0.609554
  H      6.365835     1.403908    -2.349757
  C     -6.037067    -1.913200    -1.237106
  H     -6.113167    -3.011668    -1.245497
  H     -6.728633    -1.550227    -0.466424
  H     -6.397048    -1.566248    -2.214496
  P      1.513195    -2.638343    -0.773065
  P     -1.373422     2.757440    -0.875361
  O      2.998971    -2.537159    -0.920744
  H      1.761151    -4.700066    -1.298905
  O     -2.948142     2.251766    -0.961273
  H     -3.511372     3.035327    -0.996033
57
Biprotonated 1 SCF Done: -2298.19872427 A.U.
Ru      -0.012932000     -0.001580000     -0.362752000
O       -0.498652000      1.655794000     -1.484145000
C       -1.176158000      2.347197000      0.972135000
N       -0.577247000      1.162634000      1.196392000
C       -0.328947000      0.692028000      2.450883000
C       -0.686793000      1.468643000      3.554119000
C       -1.281428000      2.711684000      3.346466000
C       -1.526055000      3.159843000      2.046652000
C        0.309358000     -0.625517000      2.467208000
C        0.686947000     -1.366026000      3.588555000
C        1.321212000     -2.593838000      3.409414000
C        1.591024000     -3.059739000      2.120970000
C        1.199757000     -2.293468000      1.026724000
N        0.558036000     -1.125641000      1.225083000
O        1.157666000     -4.114651000     -0.965704000
N        1.981606000      0.693729000     -0.545628000
C        2.887663000      0.782499000      0.442251000
C        4.203874000      1.141993000      0.211265000
C        4.638122000      1.423152000     -1.091379000
C        3.676966000      1.329196000     -2.105337000
C        2.375197000      0.970317000     -1.802138000
O        0.463956000     -1.700081000     -1.428466000
N       -2.006386000     -0.706717000     -0.528243000
C       -2.396827000     -1.028909000     -1.774200000
C       -3.690689000     -1.428740000     -2.062491000
C       -4.645511000     -1.520174000     -1.041889000
C       -4.215200000     -1.186738000      0.249919000
C       -2.906688000     -0.788417000      0.464758000
O       -1.253712000      4.183186000     -1.096255000
H       -1.976590000      4.135139000      1.852043000
H       -1.551309000      3.333180000      4.202037000
H       -0.493428000      1.106497000      4.564901000
H        2.101584000     -4.010177000      1.956200000
H        1.614113000     -3.184516000      4.279086000
H        0.488604000     -0.983718000      4.590863000
H        1.609082000      0.894162000     -2.576022000
H        3.941100000      1.530552000     -3.144841000
H        2.543806000      0.549616000      1.453456000
H       -2.564090000     -0.517434000      1.466932000
H       -3.952774000     -1.669218000     -3.094364000
H       -1.634066000     -0.957218000     -2.551986000
H       -4.904019000     -1.232100000      1.095577000
H        4.897481000      1.191913000      1.052506000
C        6.041713000      1.826018000     -1.378981000
H        6.138901000      2.922314000     -1.352024000
H        6.744547000      1.424478000     -0.639496000
H        6.361400000      1.505183000     -2.377784000
C       -6.036937000     -1.976624000     -1.310208000
H       -6.101136000     -3.073013000     -1.233870000
H       -6.752205000     -1.565577000     -0.587885000
H       -6.366776000     -1.711839000     -2.322017000
P        1.591317000     -2.572496000     -0.753122000
P       -1.420481000      2.738786000     -0.817231000
O        3.024636000     -2.287975000     -1.030588000
H        1.848693000     -4.603628000     -1.434818000
O       -2.943887000      2.198064000     -1.062193000
H       -3.522191000      2.941524000     -1.284691000
57
Biprotonated 2 SCF Done: -2297.83388778 A.U.
Ru      -0.002319000      0.006517000     -0.380346000
O       -0.397530000      1.693999000     -1.268988000
C       -1.438224000      2.182519000      1.046136000
N       -0.709936000      1.067595000      1.247510000
C       -0.432118000      0.606892000      2.493395000
C       -0.919596000      1.290462000      3.608880000
C       -1.676539000      2.444271000      3.422879000
C       -1.926732000      2.905849000      2.129441000
C        0.372722000     -0.610441000      2.498287000
C        0.838196000     -1.302194000      3.619078000
C        1.615131000     -2.442986000      3.439597000
C        1.910969000     -2.884205000      2.147757000
C        1.427828000     -2.163346000      1.061695000
N        0.680104000     -1.059711000      1.257048000
O        1.292307000     -4.048876000     -0.818448000
N        1.986701000      0.735266000     -0.555961000
C        2.901033000      0.871740000      0.423559000
C        4.201564000      1.261415000      0.164725000
C        4.615718000      1.526473000     -1.152210000
C        3.643528000      1.385157000     -2.153103000
C        2.356789000      1.002771000     -1.824388000
O        0.401062000     -1.686193000     -1.247678000
N       -1.996784000     -0.730489000     -0.576690000
C       -2.356126000     -1.012375000     -1.843887000
C       -3.631142000     -1.434055000     -2.174891000
C       -4.601565000     -1.601674000     -1.175850000
C       -4.199986000     -1.315110000      0.139944000
C       -2.910606000     -0.887710000      0.399462000
O       -1.325727000      4.154162000     -0.907750000
H       -2.474209000      3.833582000      1.949043000
H       -2.056361000      2.993087000      4.286538000
H       -0.702732000      0.923795000      4.613117000
H        2.497386000     -3.788998000      1.976587000
H        1.983657000     -2.994139000      4.306646000
H        0.595161000     -0.947115000      4.621437000
H        1.586258000      0.900464000     -2.592161000
H        3.886971000      1.573489000     -3.199856000
H        2.577043000      0.662938000      1.445979000
H       -2.596214000     -0.665040000      1.422011000
H       -3.865786000     -1.637253000     -3.221164000
H       -1.585916000     -0.891016000     -2.609534000
H       -4.899497000     -1.426929000      0.970388000
H        4.902207000      1.356161000      0.996139000
C        5.998867000      1.965743000     -1.461840000
H        6.066150000      3.063869000     -1.405170000
H        6.727537000      1.568831000     -0.745576000
H        6.302498000      1.683890000     -2.476541000
C       -5.969143000     -2.090085000     -1.484912000
H       -6.006861000     -3.186790000     -1.389443000
H       -6.716370000     -1.690646000     -0.789142000
H       -6.271082000     -1.852857000     -2.511320000
P        1.707546000     -2.512678000     -0.715590000
P       -1.532865000      2.709667000     -0.708879000
O        3.019939000     -2.102669000     -1.260311000
H        1.818480000     -4.560905000     -1.454129000
O       -2.921562000      2.088904000     -1.243060000
H       -3.478416000      2.762083000     -1.667590000
60
Biprotonated 3 SCF Done: -2374.78141938 A.U.
  O      0.412833     0.857257    -2.367659
  Ru     0.003974    -0.168810    -0.461293
  O      1.819903     2.602541    -1.101608
  C     -0.003846     2.673404     0.927496
  N     -0.204042     1.329375     0.999137
  C     -0.659086     0.807631     2.192446
  C     -0.978884     1.620645     3.280565
  C     -0.812158     2.994711     3.188556
  C     -0.301794     3.514294     2.004062
  C     -0.719315    -0.649911     2.269692
  C     -1.084095    -1.414391     3.381465
  C     -1.022010    -2.802547     3.309249
  C     -0.583592    -3.412101     2.130223
  C     -0.229308    -2.622071     1.043886
  N     -0.320237    -1.272455     1.129131
  O     -0.612364    -4.432391    -0.891893
  N      2.087239    -0.289084    -0.309924
  C      2.777287     0.109404     0.772076
  C      4.160172     0.098741     0.819642
  C      4.897859    -0.327207    -0.291689
  C      4.163110    -0.749075    -1.403770
  C      2.778258    -0.725045    -1.379052
  O      0.037658    -2.037716    -1.529221
  N     -2.098470    -0.090758    -0.789940
  C     -2.756991     1.083115    -0.844398
  C     -4.130015     1.160638    -1.028572
  C     -4.893832    -0.005027    -1.159630
  C     -4.192934    -1.215782    -1.101718
  C     -2.817812    -1.222611    -0.923112
  O      0.884934     4.947103    -0.213637
  H     -0.110222     4.579883     1.865051
  H     -1.061444     3.644635     4.029662
  H     -1.349454     1.164421     4.199631
  H     -0.519739    -4.498135     2.042403
  H     -1.309217    -3.407504     4.171225
  H     -1.412673    -0.924677     4.299284
  H      2.177185    -1.064044    -2.224943
  H      4.668990    -1.111284    -2.300992
  H      2.188775     0.458839     1.623473
  H     -2.251634    -2.156437    -0.907323
  H     -4.604807     2.143806    -1.066127
  H     -2.142861     1.984194    -0.758254
  H     -4.717696    -2.168820    -1.200045
  H      4.664524     0.436963     1.727321
  C      6.388984    -0.303872    -0.298033
  H      6.759332     0.666307    -0.664601
  H      6.806568    -0.444150     0.707170
  H      6.807759    -1.074046    -0.958082
  C     -6.368292     0.038139    -1.380515
  H     -6.605654    -0.056570    -2.451564
  H     -6.881723    -0.788407    -0.872140
  H     -6.808127     0.982650    -1.037019
  P      0.424725    -3.198844    -0.575330
  P      0.728477     3.500892    -0.557037
  O      1.832241    -3.683591    -0.460413
  H     -0.096363    -5.218242    -1.113063
  O     -0.560389     3.356725    -1.640678
  H     -0.919846     4.245366    -1.762552
  H      1.106215     1.517982    -2.051038
  H     -0.300983     1.458717    -2.626210
60
Biprotonated 4 SCF Done: -2374.56337587 A.U.
  O      0.100389     0.805887    -2.458155
  Ru     0.042942    -0.121379    -0.503647
  O      1.092032     2.602925    -1.019259
  C     -0.668783     2.599688     0.956029
  N     -0.524442     1.259667     1.056458
  C     -0.780666     0.649219     2.251318
  C     -1.265421     1.366324     3.345660
  C     -1.467078     2.736091     3.231333
  C     -1.136847     3.357572     2.032747
  C     -0.450081    -0.772482     2.315759
  C     -0.568088    -1.598904     3.436837
  C     -0.167502    -2.927677     3.350738
  C      0.339596    -3.420722     2.147584
  C      0.435478    -2.565822     1.055624
  N      0.050338    -1.277254     1.164493
  O      0.272777    -4.378764    -0.892128
  N      2.127971     0.073981    -0.376347
  C      2.738999     0.484716     0.748010
  C      4.103859     0.692823     0.810703
  C      4.900184     0.482432    -0.324774
  C      4.241878     0.049790    -1.481569
  C      2.871681    -0.145719    -1.473709
  O      0.266735    -1.900256    -1.461727
  N     -2.081879    -0.427836    -0.756068
  C     -2.930704     0.611340    -0.869734
  C     -4.296248     0.441350    -1.040190
  C     -4.850171    -0.844113    -1.094242
  C     -3.951137    -1.911427    -0.965667
  C     -2.595888    -1.672467    -0.804092
  O      0.043888     4.938398    -0.183126
  H     -1.198157     4.439437     1.895421
  H     -1.845010     3.312592     4.077648
  H     -1.466314     0.850908     4.285345
  H      0.649182    -4.461820     2.044197
  H     -0.256449    -3.581506     4.219977
  H     -0.971902    -1.203949     4.369173
  H      2.337062    -0.494178    -2.359913
  H      4.798018    -0.148148    -2.399240
  H      2.100260     0.663524     1.616312
  H     -1.884925    -2.497980    -0.736442
  H     -4.930810     1.325080    -1.131969
  H     -2.487733     1.611040    -0.850676
  H     -4.303763    -2.944236    -0.997486
  H      4.548569     1.028350     1.749346
  C      6.366483     0.735461    -0.304850
  H      6.572368     1.791813    -0.537093
  H      6.803565     0.538280     0.681557
  H      6.897563     0.134736    -1.052415
  C     -6.306262    -1.066773    -1.307862
  H     -6.513493    -1.233346    -2.376140
  H     -6.666508    -1.956671    -0.777215
  H     -6.906157    -0.203565    -0.997037
  P      1.055613    -2.987993    -0.621224
  P     -0.044360     3.496377    -0.533653
  O      2.534934    -3.073148    -0.713417
  H      0.858953    -5.040330    -1.286987
  O     -1.273205     3.235161    -1.635589
  H     -1.726495     4.073922    -1.802224
  H      0.602912     1.641265    -2.190028
  H     -0.752997     1.143954    -2.766929
60
Biprotonated 5 SCF Done: -2374.22581727 A.U.
  O     -0.071846     0.794479    -2.560008
  Ru     0.114820     0.167596    -0.462088
  O      0.506327    -1.511358    -1.432165
  C      0.837295    -2.307553     1.018920
  N      0.236069    -1.111596     1.180309
  C     -0.403422    -0.799400     2.336140
  C     -0.372044    -1.680022     3.417147
  C      0.302698    -2.890796     3.290322
  C      0.889759    -3.220165     2.069335
  C     -1.071131     0.492349     2.297466
  C     -1.813869     1.072954     3.329123
  C     -2.346798     2.345549     3.152788
  C     -2.092623     3.038434     1.967875
  C     -1.346756     2.414834     0.973936
  N     -0.887020     1.160902     1.139064
  O     -0.222429     4.581051    -0.118106
  N     -1.973097    -0.500463    -0.777774
  C     -2.275252    -1.810314    -0.658849
  C     -3.555846    -2.301074    -0.848644
  C     -4.608477    -1.437354    -1.186079
  C     -4.274450    -0.079984    -1.302054
  C     -2.973683     0.348484    -1.094220
  O      0.632408     2.190088    -0.558314
  N      2.230899     0.342856    -0.302360
  C      2.940799     0.421342    -1.440034
  C      4.310395     0.619872    -1.428889
  C      4.998254     0.754577    -0.213950
  C      4.225233     0.681997     0.955980
  C      2.857846     0.487069     0.876458
  O      0.692287    -4.095945    -1.036724
  H      1.356697    -4.193668     1.905811
  H      0.338261    -3.589306     4.128108
  H     -0.882427    -1.421918     4.345903
  H     -2.439254     4.062949     1.821153
  H     -2.930087     2.810035     3.949783
  H     -1.960385     0.532754     4.265476
  H     -2.716198     1.403276    -1.215411
  H     -5.031615     0.660999    -1.565863
  H     -1.463575    -2.502805    -0.430859
  H      2.239079     0.458211     1.776476
  H      4.843033     0.672178    -2.380223
  H      2.382486     0.320626    -2.372733
  H      4.689413     0.788134     1.938132
  H     -3.724179    -3.374364    -0.741663
  C     -5.983931    -1.936031    -1.438944
  H     -6.082996    -2.243429    -2.491909
  H     -6.219810    -2.819314    -0.833781
  H     -6.743032    -1.165724    -1.262160
  C      6.462658     1.001447    -0.169225
  H      6.666235     2.078143    -0.279753
  H      6.907428     0.689272     0.782318
  H      6.988410     0.500366    -0.990614
  P     -0.651346     3.114628    -0.561206
  P      1.223885    -2.754376    -0.716117
  O     -1.489343     3.010857    -1.800359
  H     -0.291980     5.247001    -0.821534
  O      2.807766    -2.544814    -0.894449
  H      3.240515    -3.343748    -1.237105
  H     -0.506382     0.104492    -3.086279
  H     -0.629057     1.613773    -2.612808
59
Biprotonated 6 SCF Done: -2374.18349607 A.U.
  O     -0.322154    -0.131917    -2.796567
  Ru    -0.170969     0.177720    -0.834198
  O     -0.691862     2.185965    -1.261117
  C     -0.530787     2.390165     1.366218
  N     -0.082620     1.106589     1.357200
  C      0.515962     0.672437     2.509488
  C      0.725221     1.509247     3.612887
  C      0.307837     2.831504     3.580320
  C     -0.344163     3.270513     2.427119
  C      0.877891    -0.746736     2.567395
  C      0.905312    -1.506785     3.750980
  C      1.106205    -2.880767     3.650206
  C      1.220127    -3.470317     2.387517
  C      1.187515    -2.635787     1.268324
  N      1.068466    -1.311752     1.377691
  O      0.311358    -4.540264    -0.409201
  N      1.831284     0.670406    -1.080032
  C      2.353782     1.835369    -0.645305
  C      3.688957     2.167003    -0.805017
  C      4.566347     1.280561    -1.447102
  C      4.005892     0.085494    -1.908147
  C      2.657222    -0.181868    -1.721443
  O      0.175703    -2.044460    -1.054170
  N     -2.153550    -0.362834    -0.700682
  C     -2.997161     0.024008    -1.677595
  C     -4.333899    -0.350481    -1.685484
  C     -4.852728    -1.155109    -0.666746
  C     -3.954525    -1.553290     0.335246
  C     -2.631219    -1.146844     0.281870
  O     -1.379577     4.507399    -0.158522
  H     -0.705692     4.294671     2.309218
  H      0.487591     3.501611     4.424489
  H      1.241392     1.106801     4.487796
  H      1.307329    -4.552310     2.266890
  H      1.124871    -3.497878     4.553189
  H      0.727123    -1.041497     4.723929
  H      2.217726    -1.118675    -2.064154
  H      4.620605    -0.665119    -2.411567
  H      1.654316     2.525920    -0.168419
  H     -1.904985    -1.446359     1.043499
  H     -4.978838    -0.000960    -2.496723
  H     -2.546068     0.647662    -2.451854
  H     -4.285462    -2.188635     1.161311
  H      4.045252     3.129178    -0.426448
  C      6.009339     1.613776    -1.645478
  H      6.146655     2.365882    -2.439839
  H      6.461497     2.038111    -0.736523
  H      6.596232     0.731118    -1.932599
  C     -6.280068    -1.598457    -0.654797
  H     -6.386358    -2.628470    -1.033968
  H     -6.702436    -1.596685     0.360827
  H     -6.913233    -0.959347    -1.285241
  P      1.136662    -3.101636    -0.492382
  P     -1.347304     3.009934    -0.139704
  O      2.476021    -3.361495    -1.123610
  H      0.831598    -5.168414    -0.924583
  O     -2.900482     2.447187     0.039818
  H     -3.442893     3.220673     0.234989
  H     -0.129431    -1.079436    -2.863237
59
Biprotonated 7 SCF Done: -2374.13204012 A.U.
  O      0.046075     0.099017    -2.754122
  Ru     0.057257    -0.009514    -0.812086
  O     -0.259482     2.093586    -1.071991
  C     -1.391803     2.328028     1.241538
  N     -0.793325     1.143676     1.399937
  C     -0.504691     0.698895     2.628939
  C     -0.854968     1.432275     3.770411
  C     -1.507543     2.651466     3.612595
  C     -1.769703     3.120222     2.327900
  C      0.219030    -0.582564     2.656299
  C      0.485287    -1.287021     3.835593
  C      1.147316    -2.508136     3.762647
  C      1.514147    -2.997805     2.514616
  C      1.214905    -2.240226     1.379688
  N      0.590586    -1.055695     1.451887
  O      1.220743    -4.339790    -0.282126
  N      2.060747     0.611829    -0.818872
  C      2.493863     1.552840     0.037964
  C      3.791646     2.034117     0.014512
  C      4.702539     1.547984    -0.934397
  C      4.228494     0.578109    -1.821220
  C      2.916628     0.133538    -1.737437
  O      0.484302    -2.040782    -1.106311
  N     -1.959570    -0.677660    -0.916352
  C     -2.629067    -0.653386    -2.078724
  C     -3.929563    -1.122934    -2.192365
  C     -4.594054    -1.647878    -1.079544
  C     -3.875545    -1.670206     0.121615
  C     -2.577217    -1.186175     0.160599
  O     -1.501060     4.387151    -0.568719
  H     -2.229391     4.093456     2.144246
  H     -1.782614     3.242857     4.488965
  H     -0.601307     1.069735     4.767840
  H      2.015083    -3.960670     2.399730
  H      1.360691    -3.075182     4.671484
  H      0.161904    -0.892638     4.799904
  H      2.518974    -0.627759    -2.409965
  H      4.885270     0.145842    -2.578624
  H      1.753657     1.927708     0.749065
  H     -1.995463    -1.199789     1.085159
  H     -4.427287    -1.074546    -3.163685
  H     -2.069132    -0.242810    -2.921780
  H     -4.324837    -2.068542     1.034233
  H      4.092251     2.796408     0.736656
  C      6.100263     2.064883    -1.007920
  H      6.145485     2.984705    -1.611651
  H      6.494642     2.320177    -0.015652
  H      6.780543     1.341594    -1.474434
  C     -5.981911    -2.188423    -1.172754
  H     -5.966505    -3.265718    -1.400341
  H     -6.532037    -2.072388    -0.229955
  H     -6.557919    -1.703734    -1.971177
  P      1.615581    -2.751189    -0.322609
  P     -1.443799     2.899585    -0.489900
  O      3.061668    -2.569924    -0.659965
  H      1.943580    -4.836820    -0.686688
  O     -2.823637     2.226082    -1.092129
  H     -3.422379     2.948582    -1.321690
  H      0.354469     0.998807    -2.948855
59
Biprotonated 8 SCF Done: -2373.92383392 A.U.
  O     -0.059829     0.119471    -2.496613
  Ru     0.011307     0.057610    -0.568198
  O     -0.001064     2.129678    -1.045221
  C     -1.425809     2.275378     1.010393
  N     -0.725206     1.140227     1.195315
  C     -0.468440     0.709757     2.453643
  C     -0.978557     1.385661     3.564544
  C     -1.752787     2.523771     3.377694
  C     -1.958853     2.986656     2.081461
  C      0.355530    -0.482754     2.508302
  C      0.801661    -1.102798     3.676946
  C      1.542324    -2.275280     3.583620
  C      1.780135    -2.819671     2.325244
  C      1.304406    -2.158105     1.195094
  N      0.640058    -0.994815     1.289348
  O      0.844599    -4.286482    -0.351378
  N      2.084552     0.531839    -0.668990
  C      2.626906     1.359224     0.242621
  C      3.952130     1.748787     0.188595
  C      4.777160     1.289669    -0.850699
  C      4.185902     0.444532    -1.794403
  C      2.849866     0.088550    -1.679157
  O      0.197040    -1.944643    -1.066961
  N     -2.058451    -0.558200    -0.668932
  C     -2.696106    -0.609291    -1.847679
  C     -3.972714    -1.137608    -1.970936
  C     -4.641170    -1.653393    -0.855653
  C     -3.947750    -1.606031     0.361878
  C     -2.674591    -1.064625     0.411527
  O     -1.259695     4.438141    -0.678758
  H     -2.490918     3.917710     1.875771
  H     -2.160165     3.061745     4.235445
  H     -0.758798     1.020165     4.568054
  H      2.315397    -3.762586     2.201882
  H      1.906490    -2.771058     4.485172
  H      0.561252    -0.671022     4.648963
  H      2.372675    -0.577609    -2.398924
  H      4.765948     0.042166    -2.626473
  H      1.960470     1.726472     1.027099
  H     -2.118957    -1.044632     1.352268
  H     -4.444795    -1.147209    -2.955353
  H     -2.143921    -0.215424    -2.701035
  H     -4.396622    -1.998177     1.276604
  H      4.342462     2.419773     0.956146
  C      6.202271     1.707711    -0.954890
  H      6.280752     2.670782    -1.482237
  H      6.659939     1.851096     0.031648
  H      6.801934     0.984349    -1.519519
  C     -6.000189    -2.253203    -0.960619
  H     -5.927318    -3.329951    -1.177658
  H     -6.566632    -2.155817    -0.026631
  H     -6.583681    -1.805566    -1.773999
  P      1.404886    -2.777803    -0.516396
  P     -1.275904     2.956118    -0.673310
  O      2.764859    -2.712266    -1.115111
  H      1.403425    -4.910870    -0.835933
  O     -2.520570     2.322817    -1.511929
  H     -3.076486     3.035730    -1.857897
  H      0.387995     0.941706    -2.761648
59
Biprotonated 9 SCF Done: -2373.54936029 A.U.
  O     -0.118761     0.018558    -2.507798
  Ru     0.008804     0.030330    -0.570029
  O      0.154965     2.004308    -1.215846
  C     -1.131433     2.543824     0.858942
  N     -0.608692     1.332068     1.111777
  C     -0.497511     0.898953     2.393247
  C     -0.932013     1.697784     3.453082
  C     -1.480560     2.950010     3.197379
  C     -1.572271     3.383651     1.878168
  C      0.104519    -0.413586     2.538340
  C      0.353080    -1.058918     3.750691
  C      0.942917    -2.318737     3.746397
  C      1.267645    -2.909241     2.528526
  C      0.986250    -2.220144     1.350748
  N      0.421815    -1.005916     1.364365
  O      0.729756    -4.268175    -0.351115
  N      2.098092     0.368333    -0.605550
  C      2.701636     1.098729     0.354440
  C      4.045725     1.406495     0.299210
  C      4.826441     0.976294    -0.790707
  C      4.167930     0.231302    -1.779895
  C      2.821099    -0.058129    -1.659407
  O      0.300976    -1.885941    -1.062597
  N     -2.078417    -0.589955    -0.611048
  C     -2.426246    -1.367364    -1.658985
  C     -3.709415    -1.857784    -1.820277
  C     -4.712115    -1.573646    -0.877732
  C     -4.325408    -0.774826     0.207925
  C     -3.025998    -0.308753     0.306462
  O     -0.768874     4.468877    -1.118333
  H     -1.956017     4.372149     1.616415
  H     -1.814833     3.584944     4.019912
  H     -0.828774     1.337006     4.476998
  H      1.728022    -3.897333     2.474986
  H      1.141857    -2.836861     4.686372
  H      0.082669    -0.577715     4.691120
  H      2.291551    -0.641485    -2.414921
  H      4.707281    -0.137377    -2.653811
  H      2.076551     1.445379     1.180527
  H     -2.744211     0.312641     1.155793
  H     -3.928994    -2.465230    -2.700463
  H     -1.644477    -1.588039    -2.384004
  H     -5.042161    -0.507284     0.986264
  H      4.490406     1.993136     1.104927
  C      6.263950     1.322941    -0.903125
  H      6.377037     2.276715    -1.443692
  H      6.734993     1.460631     0.077019
  H      6.825015     0.573073    -1.472610
  C     -6.091406    -2.098759    -1.025339
  H     -6.101248    -3.192612    -0.902760
  H     -6.784456    -1.672850    -0.292501
  H     -6.483262    -1.908541    -2.033958
  P      1.379034    -2.808457    -0.327216
  P     -1.009164     3.030627    -0.889380
  O      2.812889    -2.699156    -0.686312
  H      1.254981    -4.923133    -0.838901
  O     -2.335207     2.398774    -1.565892
  H     -2.869147     3.065122    -2.027253
  H      0.055344     0.930348    -2.817450
58
Biprotonated 10 SCF Done: -2373.55207492 A.U.
  Ru     0.023388     0.053507    -1.012431
  O      0.557650     2.132101    -1.082692
  C      0.864903     2.406639     1.516809
  N      0.555635     1.104583     1.517092
  C      0.810308     0.369084     2.627459
  C      1.437077     0.948361     3.750970
  C      1.779659     2.290138     3.728647
  C      1.481497     3.051032     2.586500
  C      0.374308    -1.015761     2.557544
  C      0.427117    -1.918540     3.640401
  C     -0.027028    -3.216220     3.475094
  C     -0.540337    -3.604944     2.226697
  C     -0.569535    -2.654522     1.208370
  N     -0.116945    -1.402875     1.353118
  O     -2.704135    -2.459060    -0.471809
  N      2.050770    -0.332482    -1.196178
  C      2.776636     0.466422    -2.004049
  C      4.142355     0.281896    -2.177650
  C      4.808946    -0.756267    -1.520259
  C      4.023068    -1.594027    -0.711606
  C      2.665314    -1.357885    -0.579625
  O     -0.321090    -2.035997    -1.330094
  N     -2.034795     0.470242    -0.802321
  C     -2.822224     0.509418    -1.889905
  C     -4.188999     0.726938    -1.802796
  C     -4.797166     0.909442    -0.556241
  C     -3.956253     0.875129     0.560911
  C     -2.597309     0.654892     0.401716
  O      1.082617     4.572044    -0.189582
  H      1.723022     4.113036     2.506421
  H      2.275728     2.745434     4.590646
  H      1.661043     0.341007     4.631139
  H     -0.894690    -4.618106     2.025466
  H      0.016537    -3.924214     4.307719
  H      0.819212    -1.594488     4.607389
  H      2.019415    -1.999829     0.024074
  H      4.470454    -2.441714    -0.186147
  H      2.213055     1.260893    -2.497103
  H     -1.910771     0.621700     1.251198
  H     -4.785028     0.749418    -2.719232
  H     -2.288634     0.361938    -2.834377
  H     -4.358119     1.021588     1.566668
  H      4.689447     0.960768    -2.837246
  C      6.282067    -0.963873    -1.654274
  H      6.531215    -2.022477    -1.820518
  H      6.703509    -0.382350    -2.484897
  H      6.818053    -0.659323    -0.740674
  C     -6.273371     1.100098    -0.421351
  H     -6.788591     0.136624    -0.276238
  H     -6.528492     1.727215     0.444052
  H     -6.710989     1.560894    -1.317543
  P     -1.138676    -3.022689    -0.481464
  P      0.411414     3.243096    -0.032059
  O     -1.148899    -4.493380    -0.761564
  H     -3.268371    -3.240682    -0.503362
  O     -1.224988     3.468862     0.172027
  H     -1.357367     4.417285     0.286963
  O     -0.110985     0.225928    -2.793378
58
Biprotonated 11 SCF Done: -2373.49901274 A.U.
  Ru    -0.010291     0.056221    -1.070343
  O      0.469205     2.113658    -1.138763
  C      0.835929     2.475024     1.432201
  N      0.564947     1.169605     1.485041
  C      0.872111     0.468363     2.582585
  C      1.520364     1.066574     3.671513
  C      1.835252     2.421398     3.605630
  C      1.481069     3.148794     2.472755
  C      0.449947    -0.947900     2.549463
  C      0.557200    -1.816695     3.643423
  C      0.107110    -3.127381     3.510540
  C     -0.438778    -3.538458     2.298335
  C     -0.514572    -2.608434     1.257274
  N     -0.073405    -1.354676     1.385259
  O     -2.662938    -2.502949    -0.408718
  N      2.077002    -0.310587    -1.206204
  C      2.864057     0.579071    -1.835258
  C      4.229982     0.379900    -1.968654
  C      4.831197    -0.770400    -1.443674
  C      3.988028    -1.682403    -0.797330
  C      2.627926    -1.427323    -0.705934
  O     -0.303864    -2.023832    -1.283478
  N     -2.073128     0.412637    -0.801876
  C     -2.909816     0.363874    -1.851780
  C     -4.276384     0.540062    -1.712163
  C     -4.833472     0.768228    -0.448614
  C     -3.942957     0.819688     0.628001
  C     -2.584971     0.642689     0.416664
  O      0.949981     4.587986    -0.335885
  H      1.697434     4.214037     2.368714
  H      2.352195     2.903966     4.438585
  H      1.783537     0.483423     4.555710
  H     -0.787042    -4.559636     2.130103
  H      0.189310    -3.822708     4.349415
  H      0.983800    -1.475550     4.588051
  H      1.936734    -2.134815    -0.243777
  H      4.386981    -2.605557    -0.371449
  H      2.358250     1.465425    -2.224232
  H     -1.864693     0.691927     1.236017
  H     -4.910058     0.497650    -2.600634
  H     -2.439777     0.177614    -2.819904
  H     -4.303021     1.007487     1.641778
  H      4.826682     1.132328    -2.488854
  C      6.291915    -1.028188    -1.600706
  H      6.494714    -1.525362    -2.562034
  H      6.874211    -0.098020    -1.598230
  H      6.681231    -1.685935    -0.813643
  C     -6.305161     0.926870    -0.259573
  H     -6.793574    -0.054422    -0.154916
  H     -6.544093     1.500646     0.644721
  H     -6.776619     1.422678    -1.117963
  P     -1.097510    -3.028227    -0.421682
  P      0.303824     3.262432    -0.123480
  O     -1.026444    -4.496597    -0.665500
  H     -3.232319    -3.281854    -0.454082
  O     -1.321839     3.411927     0.131507
  H     -1.533935     4.353308     0.171469
  O     -0.179808     0.168257    -2.812417
58
Biprotonated 12 SCF Done: -2373.26995937 A.U.
  Ru     0.017063     0.006116    -0.814802
  O      0.028594     2.089480    -1.279152
  C      0.220860     2.617792     1.182407
  N      0.354089     1.284007     1.203048
  C      0.852867     0.690603     2.308840
  C      1.316851     1.445068     3.389720
  C      1.225640     2.831716     3.347881
  C      0.644396     3.428252     2.235452
  C      0.772856    -0.764878     2.310385
  C      1.131226    -1.562164     3.401041
  C      0.901721    -2.932290     3.353649
  C      0.301778    -3.469888     2.221088
  C     -0.012936    -2.621573     1.159654
  N      0.239139    -1.305066     1.193977
  O     -2.226347    -2.966677    -0.383418
  N      2.157932    -0.039501    -0.969689
  C      2.842610     1.087579    -1.237824
  C      4.216768     1.082755    -1.414647
  C      4.939216    -0.114967    -1.325510
  C      4.200015    -1.273009    -1.046983
  C      2.826422    -1.203724    -0.883269
  O     -0.006863    -2.066123    -1.298652
  N     -2.094540     0.050923    -0.587323
  C     -2.879219     0.042645    -1.678997
  C     -4.259552     0.073611    -1.588572
  C     -4.888341     0.109065    -0.337410
  C     -4.048892     0.118596     0.783170
  C     -2.674745     0.090716     0.622593
  O     -0.016681     4.660826    -0.656225
  H      0.529825     4.509918     2.143445
  H      1.594493     3.434671     4.179796
  H      1.741729     0.945831     4.260739
  H      0.095932    -4.536991     2.117845
  H      1.185756    -3.568337     4.194146
  H      1.581285    -1.108118     4.284015
  H      2.224357    -2.097670    -0.712438
  H      4.692216    -2.244446    -0.970409
  H      2.247989     1.998568    -1.331170
  H     -2.008542     0.106510     1.487720
  H     -4.847552     0.071243    -2.508286
  H     -2.367975     0.012784    -2.643167
  H     -4.464575     0.153892     1.791852
  H      4.722993     2.024652    -1.634871
  C      6.408606    -0.161148    -1.555302
  H      6.618489    -0.320693    -2.624285
  H      6.899085     0.778664    -1.274986
  H      6.885447    -0.986355    -1.013190
  C     -6.371599     0.112561    -0.210107
  H     -6.767377    -0.909004    -0.316925
  H     -6.703217     0.486672     0.765352
  H     -6.846216     0.712921    -0.996285
  P     -0.613533    -3.218127    -0.450024
  P     -0.440425     3.266818    -0.381012
  O     -0.247761    -4.632980    -0.701935
  H     -2.688174    -3.812388    -0.476139
  O     -2.054966     3.102266    -0.189681
  H     -2.479060     3.970545    -0.245198
  O     -0.148966     0.023355    -2.523984
116
Biprotonated Adduct I2M SCF Done: -4746.55550495 A.U.
C       -6.758261000     -2.094357000      0.800521000
C       -5.638193000     -1.264526000      0.712072000
N       -4.922327000     -1.181327000     -0.429287000
C       -5.317266000     -1.858788000     -1.517234000
C       -6.421914000     -2.710481000     -1.490702000
C       -7.140613000     -2.843996000     -0.307809000
C       -5.136563000     -0.433341000      1.800885000
N       -3.928407000      0.120016000      1.566726000
C       -3.316235000      0.810992000      2.540600000
C       -3.931673000      1.057773000      3.768436000
C       -5.206375000      0.550377000      3.995638000
C       -5.803667000     -0.229254000      3.011204000
Ru      -2.969527000      0.125311000     -0.633173000
O       -1.448057000      0.445811000      0.815747000
O       -5.479844000     -1.291264000     -4.194528000
O       -1.714967000      0.712045000     -1.655010000
O        1.133843000     -0.151614000     -0.920609000
Ru       2.719076000      0.043128000     -0.294883000
O        3.033017000     -1.281492000     -1.963682000
C        5.341497000     -1.728876000     -1.092250000
N        5.019430000     -0.618006000     -0.406366000
C        6.001283000      0.155656000      0.102791000
C        7.347569000     -0.142588000     -0.127834000
C        7.683772000     -1.279658000     -0.853225000
C        6.664555000     -2.099688000     -1.325036000
C        5.548132000      1.249472000      0.956136000
C        6.405251000      2.170665000      1.566499000
C        5.887299000      3.104654000      2.456167000
C        4.526970000      3.069862000      2.746804000
C        3.730655000      2.136133000      2.088683000
N        4.220307000      1.274078000      1.184839000
O        1.176915000      3.170567000      2.664755000
N        2.327481000     -1.433827000      1.195090000
C        3.282858000     -2.180337000      1.779696000
C        3.008560000     -3.053741000      2.814533000
C        1.699226000     -3.181841000      3.300738000
C        0.728026000     -2.387844000      2.685393000
C        1.063877000     -1.538035000      1.642358000
O        1.601241000      1.365380000      0.902616000
N        3.150873000      1.623532000     -1.676903000
C        3.997241000      1.435251000     -2.705857000
C        4.271572000      2.437418000     -3.620974000
C        3.653320000      3.691009000     -3.504712000
C        2.762001000      3.852168000     -2.435131000
C        2.532793000      2.811872000     -1.548644000
O       -3.980840000      0.054450000     -2.479168000
N       -2.009139000     -1.801595000     -0.587701000
C       -2.281574000     -2.660263000      0.408172000
C       -1.523251000     -3.795803000      0.636732000
C       -0.400837000     -4.064143000     -0.160700000
C       -0.146092000     -3.161749000     -1.201581000
C       -0.964606000     -2.059720000     -1.392156000
N       -3.856649000      2.061170000     -0.599931000
C       -5.174756000      2.202084000     -0.826226000
C       -5.787553000      3.442386000     -0.824288000
C       -5.031613000      4.602353000     -0.596141000
C       -3.658132000      4.425886000     -0.384806000
C       -3.104716000      3.155119000     -0.398088000
O        3.353448000     -3.692368000     -0.894823000
H        6.873405000     -3.006212000     -1.894984000
H        8.731076000     -1.523504000     -1.040994000
H        8.127213000      0.504833000      0.273339000
H        4.067007000      3.751849000      3.464017000
H        6.543191000      3.836722000      2.930667000
H        7.473276000      2.153485000      1.348715000
H        0.312324000     -0.903818000      1.161624000
H       -0.308570000     -2.400951000      3.026799000
H        4.300202000     -2.070566000      1.405731000
H        1.834214000      2.899579000     -0.713161000
H        4.960649000      2.230415000     -4.442046000
H        4.429419000      0.437875000     -2.801546000
H       -6.784390000     -0.676109000      3.178151000
H       -5.720872000      0.733189000      4.940960000
H       -3.392254000      1.621888000      4.531504000
H       -7.327316000     -2.150293000      1.729123000
H       -8.011127000     -3.500488000     -0.254559000
H       -6.719680000     -3.219861000     -2.409093000
H       -2.037637000      2.991898000     -0.238495000
H       -3.006877000      5.282850000     -0.204001000
H       -5.735587000      1.288065000     -1.030821000
H       -3.126710000     -2.410468000      1.054563000
H        0.718046000     -3.301142000     -1.853201000
H       -0.780814000     -1.344699000     -2.194703000
O       -0.708087000      0.478191000      3.288838000
H        2.229552000      4.794537000     -2.292839000
H       -6.861408000      3.504428000     -1.009907000
H       -1.788796000     -4.455590000      1.465698000
H        3.825689000     -3.634808000      3.245790000
C        1.372154000     -4.122763000      4.406695000
H        2.049195000     -3.987679000      5.260952000
H        0.342675000     -4.002464000      4.762505000
H        1.497576000     -5.166532000      4.081156000
C        3.937479000      4.793200000     -4.462845000
H        4.838373000      5.346218000     -4.154962000
H        4.132509000      4.415700000     -5.473980000
H        3.118178000      5.519685000     -4.509501000
C       -5.655612000      5.952901000     -0.612550000
H       -6.687754000      5.932104000     -0.242562000
H       -5.082946000      6.678681000     -0.023634000
H       -5.699708000      6.338612000     -1.642741000
C        0.496319000     -5.221943000      0.093836000
H        0.275866000     -5.715080000      1.048570000
H        0.391942000     -5.977834000     -0.698966000
H        1.549825000     -4.905042000      0.073336000
P        1.947789000      1.930221000      2.317735000
P        3.867180000     -2.576498000     -1.741919000
P       -1.553076000      1.112041000      2.214658000
P       -4.525586000     -1.287063000     -3.060568000
O        1.931102000      0.779222000      3.430336000
H        0.977761000      0.560518000      3.620928000
O        4.370290000     -3.038441000     -3.207620000
H        4.150231000     -3.964007000     -3.383930000
O       -1.416648000      2.701686000      2.154766000
H       -0.493029000      3.007793000      2.399519000
O       -3.244935000     -2.271452000     -3.285146000
H       -3.328892000     -2.720639000     -4.138980000
116
Biprotonated I2M SCF Done: -4746.51704399 A.U.
C       -6.609295000     -1.757399000     -0.671699000
C       -5.454996000     -1.100422000     -0.240851000
N       -4.399212000     -0.921218000     -1.067413000
C       -4.485294000     -1.332820000     -2.338989000
C       -5.618336000     -1.979709000     -2.835664000
C       -6.688500000     -2.216545000     -1.982363000
C       -5.299462000     -0.522967000      1.088962000
N       -4.074465000     -0.026866000      1.347327000
C       -3.815303000      0.500560000      2.557293000
C       -4.784770000      0.588256000      3.552174000
C       -6.062865000      0.103288000      3.286862000
C       -6.317624000     -0.470853000      2.048465000
Ru      -2.384136000      0.069983000     -0.335235000
O       -1.549266000      0.044951000      1.560280000
O       -3.592050000     -0.369513000     -4.750504000
O       -0.792847000      0.817647000     -0.706326000
O        0.781635000      0.337634000     -1.109670000
Ru       2.342959000      0.085766000     -0.137386000
O        2.459864000     -1.220846000     -1.803543000
C        4.922531000     -1.482585000     -1.284982000
N        4.562835000     -0.564646000     -0.368922000
C        5.523557000      0.174393000      0.232407000
C        6.871376000      0.023341000     -0.104575000
C        7.243382000     -0.919628000     -1.053977000
C        6.251987000     -1.694072000     -1.645378000
C        5.052812000      1.087544000      1.265740000
C        5.906553000      1.821775000      2.095931000
C        5.376913000      2.598780000      3.117311000
C        3.999214000      2.597419000      3.308693000
C        3.201622000      1.856575000      2.440968000
N        3.713185000      1.144120000      1.421054000
O        0.642691000      2.991751000      2.871895000
N        1.987567000     -1.597598000      1.138699000
C        2.878616000     -2.591317000      1.324862000
C        2.630931000     -3.665409000      2.162163000
C        1.429239000     -3.744573000      2.877984000
C        0.522435000     -2.699068000      2.676885000
C        0.821760000     -1.664615000      1.805261000
O        1.132403000      1.205152000      1.121698000
N        2.879602000      1.800041000     -1.340794000
C        3.488078000      1.635067000     -2.526819000
C        3.812458000      2.707997000     -3.342149000
C        3.492897000      4.015836000     -2.950243000
C        2.839123000      4.156486000     -1.718119000
C        2.544165000      3.040163000     -0.950885000
O       -2.499054000      0.258249000     -2.421593000
N       -1.680927000     -1.938208000     -0.323591000
C       -2.219990000     -2.837709000      0.520113000
C       -1.708917000     -4.115864000      0.662912000
C       -0.567008000     -4.499004000     -0.059016000
C       -0.026524000     -3.549265000     -0.931202000
C       -0.608679000     -2.295713000     -1.052475000
N       -3.069684000      2.122396000     -0.413023000
C       -4.345789000      2.397945000     -0.732184000
C       -4.810468000      3.690890000     -0.894707000
C       -3.934970000      4.776217000     -0.741634000
C       -2.609111000      4.464713000     -0.420886000
C       -2.213452000      3.144983000     -0.267559000
O        3.272721000     -3.737066000     -1.509008000
H        6.486098000     -2.450705000     -2.395719000
H        8.292488000     -1.044364000     -1.327739000
H        7.625896000      0.646813000      0.374506000
H        3.524729000      3.159768000      4.115067000
H        6.033278000      3.180477000      3.766735000
H        6.985182000      1.771246000      1.948978000
H        0.107623000     -0.860908000      1.629957000
H       -0.437822000     -2.672904000      3.198087000
H        3.821366000     -2.538134000      0.785664000
H        2.011251000      3.123736000     -0.000454000
H        4.308744000      2.517636000     -4.295750000
H        3.690044000      0.606078000     -2.833012000
H       -7.303240000     -0.877624000      1.821144000
H       -6.848506000      0.156823000      4.042551000
H       -4.519269000      1.015054000      4.521068000
H       -7.445709000     -1.895813000      0.013741000
H       -7.586393000     -2.726794000     -2.335824000
H       -5.646163000     -2.259333000     -3.890574000
H       -1.183579000      2.882415000     -0.016356000
H       -1.870566000      5.256354000     -0.282215000
H       -5.013197000      1.545873000     -0.876678000
H       -3.078230000     -2.501571000      1.108110000
H        0.879372000     -3.769647000     -1.500591000
H       -0.192929000     -1.548640000     -1.729027000
O       -1.431509000      0.417815000      4.074636000
H        2.551081000      5.143673000     -1.351274000
H       -5.858923000      3.851293000     -1.152749000
H       -2.186028000     -4.804900000      1.363629000
H        3.390700000     -4.443965000      2.253317000
C        1.142903000     -4.867496000      3.812201000
H        1.470832000     -4.612392000      4.831737000
H        0.068338000     -5.082112000      3.875808000
H        1.672749000     -5.785695000      3.530317000
C        3.798794000      5.186892000     -3.816014000
H        4.741070000      5.057197000     -4.362332000
H        3.012894000      5.313766000     -4.576354000
H        3.847381000      6.121725000     -3.245884000
C       -4.391066000      6.178359000     -0.942339000
H       -3.704497000      6.904924000     -0.493504000
H       -4.453820000      6.408981000     -2.016771000
H       -5.394840000      6.343215000     -0.530842000
C        0.044221000     -5.849157000      0.085278000
H       -0.138910000     -6.284775000      1.075836000
H       -0.385232000     -6.547405000     -0.649703000
H        1.125297000     -5.820803000     -0.103190000
P        1.397183000      1.730142000      2.565731000
P        3.504188000     -2.355695000     -2.022637000
P       -2.052994000      0.872894000      2.785930000
P       -3.117331000     -0.774446000     -3.405481000
O        1.257565000      0.592019000      3.678245000
H        0.320919000      0.494574000      4.011952000
O        3.883647000     -2.305000000     -3.596195000
H        3.784444000     -3.172014000     -4.014846000
O       -1.989489000      2.449392000      2.543955000
H       -1.080610000      2.814777000      2.741994000
O       -2.113230000     -2.062609000     -3.452153000
H       -2.053037000     -2.392762000     -4.360249000
116
Biprotonated 13 SCF Done: -4746.57442110 A.U.
  C     -6.582754    -1.284232    -0.870512
  C     -5.356000    -0.956488    -0.289338
  N     -4.313976    -0.524261    -1.037484
  C     -4.489420    -0.336759    -2.356551
  C     -5.697945    -0.628386    -2.989556
  C     -6.752661    -1.137118    -2.242273
  C     -5.092731    -1.004746     1.140175
  N     -3.827043    -0.685954     1.489145
  C     -3.467751    -0.751291     2.787004
  C     -4.365388    -1.097830     3.790877
  C     -5.681771    -1.393243     3.444904
  C     -6.041829    -1.358812     2.104893
  Ru    -2.294385    -0.127529    -0.070663
  O     -1.276272    -0.891002     1.552629
  O     -3.627697     1.618729    -4.088030
  O     -0.469282     0.478202    -0.351362
  O      0.469254    -0.478249    -0.351215
  Ru     2.294342     0.127483    -0.070649
  O      2.299982    -0.895095    -1.918251
  C      4.489389     0.336364    -2.356563
  N      4.313951     0.524058    -1.037523
  C      5.355935     0.956554    -0.289477
  C      6.582626     1.284365    -0.870741
  C      6.752524     1.137035    -2.242482
  C      5.697860     0.628038    -2.989652
  C      5.092701     1.005075     1.140032
  C      6.041803     1.359404     2.104648
  C      5.681790     1.394046     3.444667
  C      4.365450     1.098590     3.790750
  C      3.467796     0.751815     2.786970
  N      3.827048     0.686257     1.489121
  O      1.020358     1.434338     4.035195
  N      2.615446    -1.887267     0.595668
  C      3.828846    -2.449339     0.452471
  C      4.064449    -3.790556     0.695803
  C      3.011916    -4.624045     1.104267
  C      1.760641    -4.016727     1.251112
  C      1.594109    -2.663852     0.991178
  O      1.276263     0.891199     1.552623
  N      1.808579     2.073110    -0.825653
  C      0.945359     2.213474    -1.846445
  C      0.401574     3.441965    -2.189185
  C      0.751478     4.592894    -1.473987
  C      1.676534     4.428137    -0.431502
  C      2.167952     3.168900    -0.133661
  O     -2.300070     0.894817    -1.918396
  N     -1.808662    -2.073300    -0.825329
  C     -2.168030    -3.168964    -0.133138
  C     -1.676569    -4.428243    -0.430725
  C     -0.751474    -4.593169    -1.473152
  C     -0.401572    -3.442372    -2.188554
  C     -0.945398    -2.213829    -1.846058
  N     -2.615420     1.887319     0.595459
  C     -3.828820     2.449378     0.452251
  C     -4.064413     3.790623     0.695456
  C     -3.011871     4.624145     1.103820
  C     -1.760604     4.016820     1.250751
  C     -1.594086     2.663923     0.990938
  O      3.627693    -1.619586    -4.087600
  H      5.795338     0.423194    -4.057714
  H      7.705839     1.385241    -2.712287
  H      7.403746     1.637741    -0.246830
  H      4.013962     1.149014     4.822883
  H      6.413341     1.667075     4.207050
  H      7.056704     1.614173     1.799071
  H      0.622193    -2.178076     1.110751
  H      0.897086    -4.598260     1.581464
  H      4.636981    -1.794472     0.117783
  H      2.855373     3.018389     0.701972
  H     -0.320691     3.485924    -3.006971
  H      0.670350     1.308508    -2.387263
  H     -7.056762    -1.613545     1.799391
  H     -6.413313    -1.666077     4.207364
  H     -4.013853    -1.148113     4.823001
  H     -7.403908    -1.637373    -0.246514
  H     -7.706022    -1.385261    -2.712019
  H     -5.795433    -0.423692    -4.057646
  H     -0.622193     2.178126     1.110621
  H     -0.897052     4.598365     1.581090
  H     -4.636976     1.794483     0.117670
  H     -2.855467    -3.018308     0.702456
  H      0.320732    -3.486457    -3.006300
  H     -0.670417    -1.308957    -2.387045
  O     -1.020318    -1.433745     4.035274
  H      2.000154     5.281384     0.168356
  H     -5.072031     4.187963     0.559397
  H     -2.000164    -5.281381     0.169299
  H      5.072070    -4.187900     0.559779
  C      3.225409    -6.074854     1.360181
  H      3.541154    -6.594215     0.443516
  H      4.028403    -6.235733     2.092746
  H      2.320966    -6.567203     1.735014
  C      0.176314     5.925393    -1.806050
  H     -0.839652     5.840753    -2.212003
  H      0.158745     6.595541    -0.937220
  H      0.781180     6.425771    -2.577923
  C     -3.225322     6.075003     1.359487
  H     -3.540355     6.594320     0.442550
  H     -4.028781     6.236082     2.091491
  H     -2.321043     6.567253     1.734843
  C     -0.176285    -5.925724    -1.804945
  H      0.839835    -5.841195    -2.210539
  H     -0.159095    -6.595850    -0.936091
  H     -0.780914    -6.426053    -2.577039
  P      1.683810     0.541358     3.030369
  P      3.133225    -0.550361    -3.184854
  P     -1.683757    -0.540882     3.030333
  P     -3.133205     0.549773    -3.184978
  O      1.577372    -1.015805     3.364311
  H      0.700324    -1.273952     3.766205
  O      2.308510     0.610047    -3.984607
  H      2.417246     0.496623    -4.939817
  O     -1.577173     1.016327     3.363963
  H     -0.700159     1.274480     3.765948
  O     -2.308302    -0.610759    -3.984355
  H     -2.417275    -0.497850    -4.939599
59
Biprotonated 14 SCF Done: -2448.39788569 A.U.
  O      2.077229     0.513897    -3.499816
  O      1.102661    -0.145724    -3.248312
  Ru    -0.000158    -0.004108    -0.256352
  O     -0.225560    -1.728121    -1.358071
  C     -0.731077    -2.560979     1.055351
  N     -0.299657    -1.304846     1.289436
  C     -0.025857    -0.857906     2.544688
  C     -0.146698    -1.729425     3.627618
  C     -0.559334    -3.040845     3.404299
  C     -0.866967    -3.459599     2.108943
  C      0.333466     0.558474     2.598009
  C      0.638062     1.293999     3.743215
  C      0.927095     2.651542     3.626552
  C      0.878255     3.260104     2.373008
  C      0.547030     2.495887     1.256839
  N      0.316585     1.175454     1.383296
  O      1.486382     4.085462    -0.786748
  N     -2.060612     0.353682    -0.434768
  C     -2.928739     0.402022     0.587874
  C     -4.285858     0.592722     0.395250
  C     -4.797096     0.738651    -0.901455
  C     -3.870321     0.700065    -1.950971
  C     -2.525377     0.509243    -1.687049
  O      0.244994     1.783002    -1.250398
  N      2.114482    -0.368676    -0.341799
  C      2.584716    -1.625827    -0.450380
  C      3.928841    -1.903990    -0.637833
  C      4.862559    -0.862634    -0.721892
  C      4.355422     0.437076    -0.596892
  C      2.998168     0.644426    -0.411585
  O     -2.650867    -2.738271    -0.928938
  H     -1.207266    -4.476276     1.905161
  H     -0.649494    -3.733050     4.243103
  H      0.080228    -1.381560     4.636233
  H      1.092689     4.322851     2.243236
  H      1.182050     3.233348     4.513795
  H      0.652138     0.804028     4.717690
  H     -1.780952     0.474678    -2.486454
  H     -4.195274     0.815552    -2.986403
  H     -2.514548     0.279732     1.592632
  H      2.606191     1.662620    -0.354212
  H      4.244041    -2.944955    -0.732609
  H      1.844756    -2.427513    -0.418403
  H      5.015295     1.304186    -0.661595
  H     -4.948522     0.622783     1.261927
  C     -6.255124     0.899333    -1.154773
  H     -6.711002    -0.078031    -1.375905
  H     -6.783492     1.310797    -0.286702
  H     -6.451221     1.540866    -2.022601
  C      6.315399    -1.123340    -0.915639
  H      6.496031    -2.072362    -1.434241
  H      6.803892    -0.317582    -1.476710
  H      6.828247    -1.187407     0.056413
  P      0.400099     3.126615    -0.467208
  P     -1.182004    -2.801545    -0.710738
  O     -1.089288     3.780948    -0.458219
  H     -1.046621     4.734747    -0.615696
  O     -0.505361    -4.237244    -1.026370
  H     -1.098123    -4.797604    -1.547232
61
Biprotonated WNA SCF Done: -2449.64087083 A.U.
O       -1.910795000      2.389109000     -2.869394000
O       -0.281729000      0.265891000     -2.426621000
Ru      -0.023334000      0.022045000     -0.744724000
O       -0.309603000     -1.962809000     -1.385317000
C       -0.460572000     -2.711346000      1.010696000
N        0.084902000     -1.493571000      1.137733000
C        0.762796000     -1.183887000      2.260767000
C        0.941103000     -2.121935000      3.281089000
C        0.375631000     -3.385600000      3.153294000
C       -0.350837000     -3.682348000      2.006238000
C        1.218374000      0.199224000      2.340978000
C        2.006851000      0.701021000      3.379895000
C        2.295045000      2.060402000      3.427124000
C        1.748489000      2.891334000      2.456444000
C        0.980609000      2.320524000      1.441491000
N        0.760955000      1.001691000      1.356508000
O        0.929515000      4.565931000     -0.162807000
N       -2.087735000      0.275843000     -0.354435000
C       -2.531717000      0.584164000      0.877218000
C       -3.877462000      0.723185000      1.158253000
C       -4.828822000      0.552936000      0.142040000
C       -4.340247000      0.242055000     -1.129893000
C       -2.980376000      0.101438000     -1.344175000
O        0.187864000      2.158278000     -0.970750000
N        2.089687000     -0.268672000     -1.048247000
C        2.628356000     -1.500985000     -1.043398000
C        3.979914000     -1.709385000     -1.266630000
C        4.832034000     -0.624571000     -1.516958000
C        4.241808000      0.646543000     -1.527529000
C        2.883433000      0.789022000     -1.294346000
O       -2.734464000     -2.783455000     -0.599051000
H       -0.814236000     -4.658416000      1.855175000
H        0.502089000     -4.128440000      3.943087000
H        1.504810000     -1.857983000      4.175911000
H        1.909729000      3.971126000      2.448896000
H        2.925749000      2.463413000      4.221838000
H        2.393733000      0.027918000      4.145287000
H       -2.579526000     -0.153084000     -2.324687000
H       -5.020830000      0.099027000     -1.970424000
H       -1.774776000      0.730749000      1.650183000
H        2.392318000      1.764424000     -1.323013000
H        4.365157000     -2.730988000     -1.262280000
H        1.935387000     -2.329731000     -0.884905000
H        4.838165000      1.536927000     -1.735418000
H       -4.183639000      0.977321000      2.174604000
C       -6.288448000      0.670390000      0.409901000
H       -6.716431000     -0.321476000      0.621934000
H       -6.500155000      1.304770000      1.278732000
H       -6.831407000      1.067844000     -0.456279000
C        6.290083000     -0.814771000     -1.748435000
H        6.501638000     -1.761219000     -2.260957000
H        6.724726000      0.005804000     -2.331004000
H        6.830172000     -0.847827000     -0.789681000
P        0.228479000      3.286404000      0.102033000
P       -1.256157000     -2.939653000     -0.608783000
O       -1.309768000      3.457329000      0.613623000
H       -1.544279000      4.393032000      0.692425000
O       -0.745196000     -4.421500000     -1.014388000
H       -1.459660000     -4.929864000     -1.424333000
H       -1.129433000      2.467683000     -2.295709000
H       -1.524939000      2.296069000     -3.747926000
61
Biprotonated WNA - H2O (14.3kcal/mol) SCF Done: -2449.62556792 A.U.
C       -2.848245000      0.597711000     -1.313821000
N       -2.108042000      0.127532000     -0.292448000
C       -2.736630000     -0.327225000      0.807735000
C       -4.113113000     -0.319264000      0.925541000
C       -4.906072000      0.160636000     -0.128018000
C       -4.231310000      0.615648000     -1.266065000
Ru      -0.012894000      0.125636000     -0.509406000
O        0.063058000     -0.906212000     -1.953191000
O       -1.544826000     -1.553963000     -2.743380000
N        2.128407000      0.269905000     -0.755739000
C        2.823909000     -0.849137000     -1.040071000
C        4.189889000     -0.816334000     -1.274787000
C        4.891308000      0.395631000     -1.229347000
C        4.140508000      1.543084000     -0.940524000
C        2.776330000      1.445815000     -0.718834000
O       -0.180624000      1.945847000     -1.470057000
C        0.047861000      2.736768000      1.022572000
C        0.331523000      3.602231000      2.076737000
C        0.827046000      3.065179000      3.264028000
C        1.006503000      1.689062000      3.389264000
C        0.693750000      0.863569000      2.305072000
C        0.776425000     -0.603845000      2.289437000
C        1.188555000     -1.313216000      3.416100000
C        1.183069000     -2.700379000      3.396164000
C        0.741931000     -3.341348000      2.248726000
C        0.341211000     -2.598101000      1.130739000
N        0.376966000     -1.243996000      1.145340000
O       -1.559348000     -2.901719000     -0.752531000
H        1.073387000      3.719670000      4.102355000
H        0.173667000      4.675159000      1.957710000
H        1.502069000     -3.271805000      4.269387000
H        0.688860000     -4.427470000      2.190949000
H       -2.299114000      0.957463000     -2.183687000
H       -4.782533000      1.000097000     -2.125605000
H       -4.570824000     -0.703953000      1.838617000
H       -2.106185000     -0.721739000      1.606648000
H        2.174802000      2.338385000     -0.532756000
H        4.615340000      2.525309000     -0.899760000
H        4.705179000     -1.750753000     -1.505755000
H        2.252630000     -1.784384000     -1.109113000
H       -1.608023000     -2.298171000     -1.764395000
H       -1.010461000     -2.020253000     -3.405854000
H        1.502898000     -0.772995000      4.308582000
H        1.384593000      1.271108000      4.322066000
N        0.241582000      1.415652000      1.165115000
C        6.350800000      0.467560000     -1.514617000
H        6.829952000      1.311218000     -1.003548000
H        6.870504000     -0.456497000     -1.234260000
H        6.520892000      0.611028000     -2.592785000
C       -6.389946000      0.208133000     -0.029134000
H       -6.713943000      1.194842000      0.336422000
H       -6.869014000      0.062082000     -1.004796000
H       -6.781716000     -0.538048000      0.672097000
P       -0.671883000      3.167716000     -0.613379000
P       -0.178127000     -3.501079000     -0.389732000
O        0.269065000      4.412569000     -1.049086000
O       -2.120473000      3.488269000     -0.517329000
O        0.935020000     -3.533067000     -1.387106000
O       -0.470081000     -4.957153000      0.272244000
H       -0.098891000     -5.653215000     -0.287183000
H       -0.255159000      5.132103000     -1.428590000
61
Biprotonated WNA - H2O (18.9kcal/mol) SCF Done: -2449.61077761 A.U.
C        2.914932000      0.034820000     -1.387894000
N        2.084047000      0.520341000     -0.441431000
C        2.579837000      1.392517000      0.456574000
C        3.903986000      1.796591000      0.445144000
C        4.784604000      1.305945000     -0.529273000
C        4.247527000      0.406176000     -1.459095000
Ru       0.039300000     -0.094567000     -0.491802000
O       -0.211554000      0.536492000     -2.144041000
O        0.600940000      2.017325000     -2.911020000
N       -1.984551000     -0.789796000     -0.615491000
C       -2.721829000     -1.102750000      0.461989000
C       -4.040578000     -1.514512000      0.368996000
C       -4.655223000     -1.621593000     -0.885535000
C       -3.864287000     -1.303733000     -1.995142000
C       -2.552102000     -0.893860000     -1.828509000
O        0.571497000     -1.873591000     -1.454243000
C        0.961729000     -2.568637000      1.049138000
C        1.287322000     -3.357355000      2.152768000
C        1.069363000     -2.849255000      3.429187000
C        0.548495000     -1.565630000      3.580115000
C        0.229893000     -0.822034000      2.442050000
C       -0.346598000      0.526557000      2.448922000
C       -0.699146000      1.164979000      3.637713000
C       -1.290005000      2.420583000      3.598634000
C       -1.527582000      3.000916000      2.360969000
C       -1.148847000      2.333063000      1.192622000
N       -0.547574000      1.121566000      1.234229000
O        0.001255000      3.265947000     -0.959837000
H        1.316443000     -3.442804000      4.311295000
H        1.718317000     -4.347848000      1.997503000
H       -1.567935000      2.932865000      4.521440000
H       -1.999433000      3.978548000      2.265266000
H        2.482637000     -0.677491000     -2.093087000
H        4.871445000     -0.028562000     -2.242072000
H        4.247915000      2.506463000      1.199621000
H        1.883125000      1.791603000      1.195870000
H       -1.924852000     -0.621913000     -2.679080000
H       -4.270369000     -1.368097000     -3.006170000
H       -4.588996000     -1.755683000      1.281540000
H       -2.236984000     -1.024577000      1.438072000
H        0.320809000      2.732376000     -1.928217000
H        1.518349000      1.708039000     -2.847120000
H       -0.519205000      0.669491000      4.591301000
H        0.398198000     -1.150993000      4.576611000
N        0.426788000     -1.348574000      1.215189000
C       -6.080668000     -2.026589000     -1.029570000
H       -6.431299000     -2.615933000     -0.174061000
H       -6.725446000     -1.136761000     -1.094724000
H       -6.249765000     -2.603614000     -1.946923000
C        6.207428000      1.736413000     -0.591832000
H        6.329987000      2.544431000     -1.329332000
H        6.566042000      2.121807000      0.369480000
H        6.864990000      0.919029000     -0.912594000
P        1.389849000     -2.960953000     -0.687233000
P       -1.455410000      3.055969000     -0.460736000
O        0.634036000     -4.370086000     -0.933771000
O        2.869570000     -3.032497000     -0.847901000
O       -2.441185000      2.236782000     -1.221111000
O       -2.009815000      4.520787000     -0.033004000
H        1.239869000     -5.020188000     -1.316841000
H       -2.808029000      4.735839000     -0.534833000
64
Biprotonated WNA - 2 H2O (17.5kcal/mol) SCF Done: -2525.99326209 A.U.
C        3.053645000     -0.772879000     -0.857337000
N        2.149262000      0.203172000     -0.677701000
C        2.564113000      1.484640000     -0.701825000
C        3.894234000      1.820434000     -0.893821000
C        4.858392000      0.819285000     -1.078754000
C        4.399916000     -0.504395000     -1.053946000
Ru       0.027885000     -0.173475000     -0.420738000
O       -0.189825000      1.145666000     -1.559980000
O       -1.052987000      0.899240000     -3.354834000
N       -2.003119000     -0.628781000     -0.180514000
C       -2.552686000     -0.874096000      1.019260000
C       -3.903410000     -1.128364000      1.170618000
C       -4.745786000     -1.126435000      0.050144000
C       -4.146821000     -0.860232000     -1.186206000
C       -2.785853000     -0.617100000     -1.272466000
O        0.203989000     -1.812528000     -1.640187000
C        0.760049000     -2.872741000      0.710423000
C        1.358109000     -3.768283000      1.593311000
C        1.775911000     -3.297514000      2.838981000
C        1.604479000     -1.956076000      3.175120000
C        1.011159000     -1.096261000      2.245688000
C        0.751678000      0.337746000      2.430562000
C        1.082229000      0.996751000      3.612068000
C        0.773646000      2.343350000      3.752111000
C        0.090501000      2.978248000      2.725327000
C       -0.240328000      2.283823000      1.552391000
N        0.133015000      0.991654000      1.397700000
O       -0.227024000      3.708507000     -0.731521000
H        2.249063000     -3.976343000      3.551165000
H        1.505004000     -4.806850000      1.291190000
H        1.043311000      2.883416000      4.661481000
H       -0.211664000      4.022067000      2.806883000
H        2.681900000     -1.800962000     -0.869056000
H        5.090580000     -1.336921000     -1.200627000
H        4.175439000      2.875223000     -0.906858000
H        1.792180000      2.254900000     -0.588141000
H       -2.294206000     -0.371176000     -2.218944000
H       -4.745195000     -0.829564000     -2.098561000
H       -4.302287000     -1.318481000      2.168774000
H       -1.883426000     -0.860426000      1.883168000
H       -0.922602000      2.289169000     -3.260920000
H       -0.248997000      0.504630000     -3.728001000
H        1.579832000      0.452933000      4.414900000
H        1.940889000     -1.587086000      4.144250000
N        0.606769000     -1.584889000      1.058294000
C       -6.202732000     -1.411375000      0.166874000
H       -6.409262000     -2.465385000     -0.074422000
H       -6.578669000     -1.233638000      1.181226000
H       -6.791836000     -0.809010000     -0.535768000
C        6.288769000      1.149121000     -1.327351000
H        6.597158000      2.059756000     -0.799464000
H        6.957839000      0.329713000     -1.039664000
H        6.455234000      1.335267000     -2.399553000
P        0.245044000     -3.252342000     -1.018147000
P       -1.254388000      3.148265000      0.260345000
O       -1.315456000     -3.683837000     -0.841045000
O        1.111011000     -4.300525000     -1.609438000
O       -2.403001000      2.284801000     -0.160807000
O       -1.770223000      4.427549000      1.138446000
H       -1.435011000     -4.618336000     -1.062058000
H       -2.712814000      4.328426000      1.326452000
O       -0.822545000      3.353105000     -3.084640000
H       -0.529547000      3.518158000     -2.031449000
H       -1.697983000      3.744770000     -3.195955000
60
Biprotonated WNA SCF Done: -2449.21802691 A.U.
C        2.769167000     -0.563614000     -1.399503000
N        2.083856000      0.051367000     -0.418225000
C        2.766341000      0.834924000      0.435506000
C        4.134813000      1.021606000      0.345630000
C        4.864857000      0.389671000     -0.669221000
C        4.140568000     -0.420000000     -1.547694000
Ru      -0.027060000     -0.163513000     -0.374455000
O       -0.158070000      0.513720000     -2.230638000
O        0.846840000      1.183283000     -2.866390000
N       -2.125460000     -0.404113000     -0.596104000
C       -3.050989000     -0.035391000      0.303212000
C       -4.412095000     -0.152160000      0.068772000
C       -4.872251000     -0.663228000     -1.150148000
C       -3.893863000     -1.046202000     -2.073434000
C       -2.548552000     -0.905614000     -1.771310000
O        0.126428000     -2.064875000     -1.347716000
C        0.281682000     -2.660410000      1.214973000
C        0.274599000     -3.467726000      2.347042000
C        0.037936000     -2.891539000      3.595233000
C       -0.172876000     -1.520202000      3.682930000
C       -0.162458000     -0.747708000      2.516801000
C       -0.359551000      0.698333000      2.449022000
C       -0.597096000      1.463984000      3.590745000
C       -0.772432000      2.835506000      3.473962000
C       -0.692349000      3.404070000      2.209634000
C       -0.450404000      2.606647000      1.085712000
N       -0.294330000      1.262298000      1.199057000
O        1.070775000      2.932338000     -1.042154000
H        0.026748000     -3.505971000      4.497416000
H        0.459013000     -4.538054000      2.238895000
H       -0.961384000      3.449419000      4.356910000
H       -0.802372000      4.477503000      2.055282000
H        2.183879000     -1.187606000     -2.075702000
H        4.640616000     -0.951768000     -2.359284000
H        4.630435000      1.675345000      1.066320000
H        2.184138000      1.341811000      1.206078000
H       -1.765050000     -1.193468000     -2.472982000
H       -4.176018000     -1.457000000     -3.045173000
H       -5.114943000      0.169108000      0.840440000
H       -2.685628000      0.378648000      1.245868000
H        1.084346000      1.920146000     -2.195375000
H       -0.641245000      0.977313000      4.565359000
H       -0.342835000     -1.050484000      4.652058000
N        0.046593000     -1.334258000      1.315745000
C       -6.326933000     -0.763711000     -1.463472000
H       -6.943678000     -0.797486000     -0.556849000
H       -6.657649000      0.110156000     -2.045902000
H       -6.553687000     -1.649385000     -2.071015000
C        6.333405000      0.601451000     -0.820801000
H        6.534389000      1.519473000     -1.394533000
H        6.831901000      0.721207000      0.149941000
H        6.814390000     -0.224769000     -1.358671000
P        0.720958000     -3.203143000     -0.478136000
P       -0.327935000      3.338379000     -0.594475000
O       -0.238846000     -4.511544000     -0.677455000
O        2.166733000     -3.568966000     -0.561844000
O       -1.589224000      3.042711000     -1.347935000
O       -0.279892000      4.941565000     -0.202791000
H        0.314886000     -5.257159000     -0.943293000
H       -1.046637000      5.354000000     -0.620064000
61
Biprotonated 15 SCF Done: -2449.64000657 A.U.
C        2.846110000     -0.488317000     -1.384082000
N        2.112722000     -0.041949000     -0.347899000
C        2.764157000      0.409564000      0.739689000
C        4.144789000      0.441611000      0.825137000
C        4.926017000     -0.001470000     -0.251490000
C        4.231857000     -0.474763000     -1.370429000
Ru      -0.010118000     -0.144476000     -0.451595000
O       -0.199923000      0.867077000     -2.100932000
O        0.986294000      1.274387000     -2.795158000
N       -2.122544000     -0.331984000     -0.694569000
C       -2.850920000      0.760513000     -0.994033000
C       -4.214168000      0.691744000     -1.239186000
C       -4.882832000     -0.537407000     -1.187964000
C       -4.101454000     -1.661644000     -0.888604000
C       -2.743158000     -1.525268000     -0.654660000
O        0.247799000     -1.930643000     -1.456233000
C        0.099543000     -2.703026000      1.055381000
C       -0.121288000     -3.564818000      2.126232000
C       -0.529654000     -3.033814000      3.348877000
C       -0.723931000     -1.661008000      3.471517000
C       -0.509811000     -0.838119000      2.362059000
C       -0.677794000      0.616108000      2.329817000
C       -1.094898000      1.328127000      3.455089000
C       -1.208447000      2.707209000      3.397782000
C       -0.860412000      3.345954000      2.214192000
C       -0.436736000      2.600336000      1.111043000
N       -0.375763000      1.243356000      1.147606000
O        1.474581000      2.952739000     -0.782430000
H       -0.707730000     -3.687462000      4.204484000
H        0.013604000     -4.638535000      1.982488000
H       -1.542284000      3.279043000      4.264694000
H       -0.895593000      4.430780000      2.132172000
H        2.285124000     -0.875446000     -2.235049000
H        4.771426000     -0.850974000     -2.241749000
H        4.613007000      0.819272000      1.736267000
H        2.146118000      0.766057000      1.566903000
H       -2.125256000     -2.404884000     -0.458229000
H       -4.546008000     -2.658245000     -0.853879000
H       -4.751991000      1.608779000     -1.487568000
H       -2.307799000      1.709012000     -1.072276000
H        1.461941000      2.403044000     -1.604419000
H        0.598450000      1.624527000     -3.616597000
H       -1.330699000      0.790375000      4.373117000
H       -1.050153000     -1.238074000      4.421746000
N       -0.102078000     -1.379276000      1.193651000
C       -6.348135000     -0.648475000     -1.430526000
H       -6.895795000     -0.695863000     -0.476871000
H       -6.740083000      0.212115000     -1.984997000
H       -6.600600000     -1.563485000     -1.981134000
C        6.413775000      0.051239000     -0.212708000
H        6.773243000      1.025737000     -0.577831000
H        6.802609000     -0.066986000      0.806036000
H        6.868594000     -0.713929000     -0.853106000
P        0.536288000     -3.235731000     -0.648808000
P        0.025113000      3.512304000     -0.408569000
O       -0.133152000     -4.518715000     -0.977282000
O        2.164738000     -3.341897000     -0.595954000
O       -1.003248000      3.536527000     -1.480002000
O        0.356766000      4.938317000      0.272711000
H        0.267562000      5.660811000     -0.365004000
H        2.443660000     -4.266357000     -0.656465000
60
Biprotonated 16 SCF Done: -2449.21120125 A.U.
O        1.036948000      0.367957000     -3.396907000
O       -0.120974000     -0.094868000     -2.722888000
Ru       0.011561000     -0.074376000     -0.811605000
O       -0.502664000     -2.100678000     -0.956712000
C       -0.693404000     -2.249532000      1.641123000
N       -0.135276000     -1.032911000      1.582782000
C        0.325649000     -0.470619000      2.715280000
C        0.300308000     -1.152048000      3.937223000
C       -0.236808000     -2.434151000      3.988531000
C       -0.760443000     -2.987531000      2.826354000
C        0.810000000      0.915067000      2.580437000
C        1.552812000      1.597199000      3.554674000
C        1.940226000      2.910596000      3.302937000
C        1.595150000      3.506893000      2.090759000
C        0.864727000      2.751563000      1.172216000
N        0.482502000      1.497259000      1.424341000
O        1.200952000      4.501760000     -0.943350000
N       -2.048407000      0.380725000     -0.754221000
C       -2.637606000      0.896198000      0.336861000
C       -4.009831000      1.054027000      0.435947000
C       -4.838518000      0.676326000     -0.626345000
C       -4.204691000      0.164060000     -1.762126000
C       -2.826516000      0.023477000     -1.789342000
O        0.740700000      1.909227000     -1.260731000
N        2.034766000     -0.664922000     -0.895003000
C        2.358529000     -1.754216000     -1.614728000
C        3.669965000     -2.178964000     -1.759342000
C        4.714600000     -1.470858000     -1.153179000
C        4.356447000     -0.333099000     -0.420248000
C        3.023425000      0.035989000     -0.317489000
O       -2.916459000     -2.604934000      0.057878000
H       -1.214065000     -3.980230000      2.815661000
H       -0.260833000     -2.985140000      4.931471000
H        0.677943000     -0.673557000      4.842318000
H        1.896352000      4.524180000      1.832268000
H        2.524561000      3.459440000      4.045319000
H        1.842311000      1.105739000      4.485288000
H       -2.304261000     -0.386457000     -2.656612000
H       -4.787179000     -0.146840000     -2.631886000
H       -1.965644000      1.190937000      1.145992000
H        2.722759000      0.935961000      0.223493000
H        3.876856000     -3.066260000     -2.361713000
H        1.521211000     -2.277932000     -2.080077000
H        5.118547000      0.280870000      0.064828000
H       -4.432853000      1.474007000      1.351192000
C       -6.323992000      0.779188000     -0.536656000
H       -6.751132000     -0.158649000     -0.148416000
H       -6.641864000      1.580190000      0.143073000
H       -6.783655000      0.953729000     -1.517924000
C        6.133719000     -1.916326000     -1.270105000
H        6.334290000     -2.385787000     -2.241853000
H        6.838016000     -1.085865000     -1.135662000
H        6.372966000     -2.667895000     -0.501617000
P        0.490236000      3.257959000     -0.536428000
P       -1.434096000     -2.793940000      0.068673000
O       -1.142781000      3.459234000     -0.505034000
H       -1.337988000      4.384273000     -0.702567000
O       -1.037648000     -4.382379000      0.034580000
H       -1.835200000     -4.883915000     -0.178455000
H        1.155902000      1.238391000     -2.953847000
59
Biprotonated 17 SCF Done: -2448.66113076 A.U.
O        2.405850000      0.789979000     -3.342160000
O        1.459294000      0.013157000     -3.228874000
Ru      -0.019099000      0.011775000     -0.277845000
O       -0.230388000     -1.811353000     -1.545425000
C       -0.221874000     -2.638112000      0.992070000
N        0.024149000     -1.326606000      1.179518000
C        0.364799000     -0.805072000      2.425141000
C        0.531323000     -1.711338000      3.496037000
C        0.319660000     -3.064944000      3.301007000
C       -0.080838000     -3.546601000      2.034830000
C        0.457653000      0.623779000      2.462867000
C        0.752801000      1.442931000      3.576064000
C        0.741657000      2.820522000      3.449830000
C        0.417878000      3.417926000      2.210608000
C        0.127393000      2.590719000      1.132312000
N        0.179328000      1.250429000      1.251280000
O        0.186793000      4.506653000     -0.843295000
N       -2.089134000      0.101779000     -0.332572000
C       -2.883042000      0.092449000      0.750062000
C       -4.265275000      0.129439000      0.657436000
C       -4.882555000      0.176807000     -0.596782000
C       -4.037534000      0.196100000     -1.712123000
C       -2.663539000      0.156497000     -1.548751000
O       -0.042486000      1.907869000     -1.448018000
N        2.067024000     -0.095331000     -0.411181000
C        2.690453000     -1.290290000     -0.492090000
C        4.063709000     -1.406542000     -0.602775000
C        4.873462000     -0.258754000     -0.634038000
C        4.211307000      0.968145000     -0.562244000
C        2.826730000      1.015982000     -0.463713000
O       -2.280337000     -3.294468000     -0.730905000
H       -0.267612000     -4.606931000      1.855752000
H        0.454660000     -3.760205000      4.133950000
H        0.825233000     -1.331443000      4.477784000
H        0.407993000      4.500388000      2.070063000
H        0.983632000      3.444913000      4.314151000
H        0.992346000      0.975106000      4.534348000
H       -1.971254000      0.167556000     -2.393731000
H       -4.450763000      0.238111000     -2.722751000
H       -2.377862000      0.053814000      1.719525000
H        2.291568000      1.967908000     -0.440775000
H        4.507066000     -2.403733000     -0.666838000
H        2.040429000     -2.168342000     -0.491573000
H        4.770418000      1.906453000     -0.598936000
H       -4.863347000      0.116783000      1.571958000
C       -6.368799000      0.171279000     -0.744375000
H       -6.741811000     -0.845474000     -0.947799000
H       -6.874694000      0.522070000      0.165208000
H       -6.698647000      0.800285000     -1.583043000
C        6.356996000     -0.356074000     -0.775407000
H        6.643700000     -0.672602000     -1.791320000
H        6.850405000      0.606221000     -0.584933000
H        6.786454000     -1.098988000     -0.086643000
P       -0.337146000      3.132979000     -0.563838000
P       -0.814585000     -2.972397000     -0.715395000
O       -1.997332000      3.185374000     -0.441309000
H       -2.233878000      4.109974000     -0.301089000
O        0.045830000     -4.337625000     -1.091006000
H       -0.599301000     -4.986366000     -1.396790000
1
---Monoprotonated phosphonate---
25      -0.146992424     -1.477413832      0.501829882
56
Monoprotonated 0 SCF Done: -2297.84810659 A.U.
  Ru    -0.015137    -0.022325    -0.408132
  O     -0.073406     1.768706    -1.733771
  C     -0.107399     2.688387     0.775821
  N     -0.124090     1.349929     1.014615
  C     -0.201374     0.856740     2.302778
  C     -0.275540     1.743240     3.376239
  C     -0.258229     3.119647     3.146028
  C     -0.163379     3.590448     1.829544
  C     -0.155147    -0.603043     2.375207
  C     -0.214603    -1.390497     3.526102
  C     -0.147678    -2.779571     3.399183
  C     -0.008116    -3.360059     2.137822
  C      0.069972    -2.552521     0.999192
  N     -0.025440    -1.215308     1.155901
  O     -0.725500    -4.166077    -0.988278
  N      2.092597    -0.000073    -0.496318
  C      2.871469     0.654550     0.383402
  C      4.255673     0.656978     0.305831
  C      4.898892    -0.042726    -0.721351
  C      4.075761    -0.723193    -1.621794
  C      2.695454    -0.691685    -1.485411
  O      0.034663    -1.758981    -1.566179
  N     -2.126123    -0.169086    -0.575174
  C     -2.900167     0.929798    -0.616674
  C     -4.278100     0.869597    -0.773071
  C     -4.916540    -0.368882    -0.895285
  C     -4.095308    -1.500501    -0.847346
  C     -2.721531    -1.375384    -0.692776
  O      1.217602     4.061059    -1.213952
  H     -0.127460     4.660983     1.611497
  H     -0.308378     3.817276     3.984874
  H     -0.338176     1.349722     4.393728
  H      0.040869    -4.443772     2.007407
  H     -0.204184    -3.406851     4.293084
  H     -0.318122    -0.919539     4.506185
  H      2.022729    -1.244089    -2.144406
  H      4.505867    -1.313752    -2.433919
  H      2.359861     1.201900     1.179099
  H     -2.074873    -2.261959    -0.696696
  H     -4.849041     1.800902    -0.804467
  H     -2.391722     1.893930    -0.543010
  H     -4.518749    -2.503849    -0.938449
  H      4.830119     1.210901     1.052354
  C      6.386161    -0.045213    -0.860806
  H      6.719098     0.717511    -1.582936
  H      6.888746     0.174104     0.090772
  H      6.757656    -1.011249    -1.229317
  C     -6.391940    -0.480354    -1.101149
  H     -6.630695    -0.638528    -2.164923
  H     -6.816752    -1.334931    -0.556277
  H     -6.922497     0.427382    -0.784385
  P      0.350231    -3.123987    -0.762382
  P      0.075408     3.114122    -1.009031
  O      1.831175    -3.450898    -0.793658
  O     -1.344026     3.943334    -1.272066
  H     -1.095499     4.844257    -1.510049
56
Monoprotonated 1 SCF Done: -2297.75169807 A.U.
  Ru    -0.015137    -0.022325    -0.408132
  O     -0.073406     1.768706    -1.733771
  C     -0.107399     2.688387     0.775821
  N     -0.124090     1.349929     1.014615
  C     -0.201374     0.856740     2.302778
  C     -0.275540     1.743240     3.376239
  C     -0.258229     3.119647     3.146028
  C     -0.163379     3.590448     1.829544
  C     -0.155147    -0.603043     2.375207
  C     -0.214603    -1.390497     3.526102
  C     -0.147678    -2.779571     3.399183
  C     -0.008116    -3.360059     2.137822
  C      0.069972    -2.552521     0.999192
  N     -0.025440    -1.215308     1.155901
  O     -0.725500    -4.166077    -0.988278
  N      2.092597    -0.000073    -0.496318
  C      2.871469     0.654550     0.383402
  C      4.255673     0.656978     0.305831
  C      4.898892    -0.042726    -0.721351
  C      4.075761    -0.723193    -1.621794
  C      2.695454    -0.691685    -1.485411
  O      0.034663    -1.758981    -1.566179
  N     -2.126123    -0.169086    -0.575174
  C     -2.900167     0.929798    -0.616674
  C     -4.278100     0.869597    -0.773071
  C     -4.916540    -0.368882    -0.895285
  C     -4.095308    -1.500501    -0.847346
  C     -2.721531    -1.375384    -0.692776
  O      1.217602     4.061059    -1.213952
  H     -0.127460     4.660983     1.611497
  H     -0.308378     3.817276     3.984874
  H     -0.338176     1.349722     4.393728
  H      0.040869    -4.443772     2.007407
  H     -0.204184    -3.406851     4.293084
  H     -0.318122    -0.919539     4.506185
  H      2.022729    -1.244089    -2.144406
  H      4.505867    -1.313752    -2.433919
  H      2.359861     1.201900     1.179099
  H     -2.074873    -2.261959    -0.696696
  H     -4.849041     1.800902    -0.804467
  H     -2.391722     1.893930    -0.543010
  H     -4.518749    -2.503849    -0.938449
  H      4.830119     1.210901     1.052354
  C      6.386161    -0.045213    -0.860806
  H      6.719098     0.717511    -1.582936
  H      6.888746     0.174104     0.090772
  H      6.757656    -1.011249    -1.229317
  C     -6.391940    -0.480354    -1.101149
  H     -6.630695    -0.638528    -2.164923
  H     -6.816752    -1.334931    -0.556277
  H     -6.922497     0.427382    -0.784385
  P      0.350231    -3.123987    -0.762382
  P      0.075408     3.114122    -1.009031
  O      1.831175    -3.450898    -0.793658
  O     -1.344026     3.943334    -1.272066
  H     -1.095499     4.844257    -1.510049
56
Monoprotonated 2 SCF Done: -2297.52361874 A.U.
Ru      -0.001747000     -0.045937000     -0.385094000
O       -0.466752000      1.609329000     -1.420754000
C       -1.389209000      2.259597000      0.931126000
N       -0.683771000      1.143885000      1.189757000
C       -0.387241000      0.750711000      2.452386000
C       -0.837110000      1.511910000      3.534603000
C       -1.570898000      2.669053000      3.289571000
C       -1.841097000      3.058561000      1.975491000
C        0.423514000     -0.463200000      2.507007000
C        0.952951000     -1.059700000      3.647934000
C        1.767626000     -2.185001000      3.507388000
C        2.038351000     -2.691217000      2.240448000
C        1.499871000     -2.060913000      1.115129000
N        0.707359000     -0.989398000      1.283584000
O        1.228504000     -4.072556000     -0.608781000
N        1.968779000      0.687801000     -0.611134000
C        2.865489000      0.912696000      0.363851000
C        4.174722000      1.267153000      0.092737000
C        4.611445000      1.393862000     -1.233826000
C        3.655315000      1.172099000     -2.232209000
C        2.361476000      0.824122000     -1.890647000
O        0.393277000     -1.694519000     -1.215051000
N       -2.011701000     -0.785831000     -0.514522000
C       -2.386101000     -1.177968000     -1.744803000
C       -3.667131000     -1.623422000     -2.020907000
C       -4.623884000     -1.696213000     -1.000315000
C       -4.207751000     -1.296097000      0.277377000
C       -2.912178000     -0.851434000      0.479062000
O       -1.406322000      4.082322000     -1.156779000
H       -2.378807000      3.981584000      1.750039000
H       -1.920221000      3.277737000      4.125517000
H       -0.606324000      1.204195000      4.555278000
H        2.650888000     -3.583930000      2.100034000
H        2.186232000     -2.665403000      4.393724000
H        0.737119000     -0.644407000      4.633141000
H        1.602020000      0.646567000     -2.654590000
H        3.917258000      1.259757000     -3.287671000
H        2.520020000      0.806700000      1.394909000
H       -2.581965000     -0.538810000      1.472729000
H       -3.915552000     -1.920366000     -3.041339000
H       -1.621073000     -1.133491000     -2.522618000
H       -4.896145000     -1.330938000      1.123763000
H        4.861291000      1.441215000      0.923098000
C        6.023052000      1.722496000     -1.566727000
H        6.093211000      2.372468000     -2.447692000
H        6.546605000      2.201707000     -0.731595000
H        6.574710000      0.801967000     -1.812110000
C       -5.998913000     -2.205496000     -1.253455000
H       -6.022857000     -3.301338000     -1.150566000
H       -6.726910000     -1.802445000     -0.539699000
H       -6.338107000     -1.978805000     -2.271352000
P        1.686342000     -2.652047000     -0.632979000
P       -1.541537000      2.640023000     -0.861888000
O        2.936216000     -2.098381000     -1.248030000
O       -2.983553000      2.003124000     -1.261349000
H       -3.566033000      2.688253000     -1.621035000
59
Monoprotonated 3 SCF Done: -2374.23013285 A.U.
  O      0.464358     0.829773    -2.423737
  Ru     0.042413    -0.157705    -0.471421
  O      1.804166     2.701755    -1.202508
  C      0.014084     2.747530     0.859168
  N     -0.145297     1.392535     0.960307
  C     -0.542000     0.897091     2.190990
  C     -0.822951     1.732069     3.273660
  C     -0.693288     3.108227     3.148111
  C     -0.257274     3.608337     1.922659
  C     -0.618784    -0.556924     2.299288
  C     -0.976107    -1.291138     3.433643
  C     -0.998426    -2.683422     3.358311
  C     -0.662659    -3.318216     2.163410
  C     -0.282525    -2.562032     1.052530
  N     -0.283082    -1.212537     1.157764
  O     -0.878888    -4.266507    -0.910221
  N      2.128856    -0.316194    -0.326371
  C      2.851982     0.255330     0.651557
  C      4.229861     0.141155     0.727544
  C      4.926222    -0.585033    -0.246597
  C      4.159216    -1.176529    -1.251778
  C      2.778398    -1.036303    -1.261334
  O      0.042129    -1.928363    -1.516609
  N     -2.064554    -0.147530    -0.767487
  C     -2.771192     0.997909    -0.808259
  C     -4.152168     1.023249    -0.948984
  C     -4.871389    -0.173563    -1.047250
  C     -4.120920    -1.353177    -1.005001
  C     -2.739210    -1.313941    -0.871786
  O      0.739222     5.020770    -0.411844
  H     -0.104393     4.674474     1.744067
  H     -0.915985     3.772541     3.986180
  H     -1.142416     1.285930     4.217273
  H     -0.697277    -4.404783     2.057081
  H     -1.289308    -3.268244     4.235212
  H     -1.242713    -0.780123     4.360473
  H      2.140646    -1.515044    -2.006121
  H      4.630315    -1.780457    -2.030540
  H      2.294546     0.833284     1.391491
  H     -2.148709    -2.238594    -0.870009
  H     -4.666424     1.987581    -0.976259
  H     -2.187857     1.921211    -0.745012
  H     -4.608295    -2.328704    -1.077688
  H      4.760979     0.631267     1.547117
  C      6.415668    -0.697736    -0.222751
  H      6.885647     0.130207    -0.777669
  H      6.813063    -0.658587     0.800709
  H      6.761642    -1.630069    -0.688860
  C     -6.355301    -0.192127    -1.217859
  H     -6.631297    -0.314535    -2.277473
  H     -6.817514    -1.029244    -0.676753
  H     -6.821274     0.739761    -0.870789
  P      0.209805    -3.257893    -0.607520
  P      0.664467     3.544399    -0.668845
  O      1.666247    -3.640457    -0.447051
  O     -0.627776     3.295807    -1.738121
  H     -1.050060     4.157510    -1.841273
  H      1.135454     1.506609    -2.116332
  H     -0.273574     1.408761    -2.661174
59
Monoprotonated 4 SCF Done: -2374.13806444 A.U.
  O      0.355648     0.821006    -2.430262
  Ru     0.052379    -0.179458    -0.506130
  O      1.567444     2.663830    -1.095219
  C     -0.254197     2.712113     0.888915
  N     -0.304831     1.362446     0.998306
  C     -0.655062     0.810234     2.200798
  C     -1.029449     1.605555     3.287252
  C     -1.022999     2.986886     3.161070
  C     -0.609627     3.542068     1.954530
  C     -0.551253    -0.646869     2.298802
  C     -0.790111    -1.413098     3.439851
  C     -0.603972    -2.793840     3.380286
  C     -0.192574    -3.386510     2.190310
  C      0.048644    -2.590064     1.068388
  N     -0.136061    -1.257721     1.161063
  O     -0.620267    -4.252953    -0.877510
  N      2.146504    -0.206097    -0.344738
  C      2.798239     0.350954     0.690053
  C      4.178540     0.382753     0.765975
  C      4.949507    -0.174573    -0.262827
  C      4.252673    -0.754960    -1.325481
  C      2.866583    -0.760658    -1.336115
  O      0.102614    -1.870040    -1.480038
  N     -2.085388    -0.244171    -0.767118
  C     -2.837928     0.869001    -0.841175
  C     -4.218665     0.827086    -0.976091
  C     -4.884731    -0.402332    -1.036381
  C     -4.083995    -1.547482    -0.956169
  C     -2.707747    -1.440125    -0.825891
  O      0.483219     4.998890    -0.331301
  H     -0.532020     4.619233     1.794380
  H     -1.316236     3.620963     4.000434
  H     -1.312343     1.133917     4.228822
  H     -0.072992    -4.467715     2.099664
  H     -0.795366    -3.404455     4.265194
  H     -1.120354    -0.938973     4.364682
  H      2.297281    -1.225744    -2.141333
  H      4.785689    -1.227088    -2.152490
  H      2.181688     0.797123     1.472500
  H     -2.080575    -2.337543    -0.791449
  H     -4.774335     1.765625    -1.035330
  H     -2.300203     1.821102    -0.816152
  H     -4.527295    -2.544693    -0.998931
  H      4.653903     0.852161     1.629550
  C      6.439307    -0.125695    -0.233618
  H      6.802928     0.816449    -0.672331
  H      6.830103    -0.169597     0.790958
  H      6.887482    -0.942648    -0.812370
  C     -6.362906    -0.492997    -1.209523
  H     -6.617824    -0.669566    -2.265851
  H     -6.788450    -1.330849    -0.642178
  H     -6.872602     0.429145    -0.904702
  P      0.465524    -3.243012    -0.619370
  P      0.420945     3.536064    -0.622741
  O      1.944163    -3.496423    -0.698318
  O     -0.825706     3.258725    -1.721568
  H     -1.260910     4.106701    -1.881435
  H      0.982088     1.548614    -2.131468
  H     -0.419533     1.338056    -2.695425
59
Monoprotonated 5 SCF Done: -2373.90385937 A.U.
  O      0.015191     0.711260    -2.666315
  Ru     0.143139     0.115921    -0.517417
  O      0.626772     2.200425    -0.711932
  C     -1.295217     2.451503     0.924803
  N     -0.868390     1.186001     1.085968
  C     -1.076443     0.526139     2.243991
  C     -1.822240     1.117970     3.268775
  C     -2.321136     2.402905     3.092747
  C     -2.027171     3.094946     1.916840
  C     -0.417608    -0.769011     2.305555
  C     -0.397513    -1.621064     3.403781
  C      0.299287    -2.826998     3.314061
  C      0.915353    -3.168546     2.118423
  C      0.866003    -2.287105     1.032376
  N      0.246315    -1.101833     1.165500
  O      0.491014    -4.004080    -0.906039
  N      2.234859     0.323769    -0.322942
  C      2.786890     0.716900     0.835787
  C      4.151038     0.896389     0.970074
  C      4.998936     0.681101    -0.127918
  C      4.392878     0.284962    -1.323444
  C      3.020246     0.108605    -1.387198
  O      0.473416    -1.520137    -1.411656
  N     -1.974240    -0.528802    -0.814258
  C     -3.005967     0.325210    -0.939298
  C     -4.319649    -0.097780    -1.067714
  C     -4.625419    -1.465189    -1.064565
  C     -3.539318    -2.339374    -0.930051
  C     -2.246762    -1.851063    -0.812051
  O     -0.244279     4.697767    -0.298494
  H     -2.321694     4.136032     1.770891
  H     -2.901029     2.878751     3.885521
  H     -1.990359     0.576729     4.200794
  H      1.411408    -4.131730     1.984070
  H      0.329979    -3.505152     4.168664
  H     -0.925130    -1.345336     4.317514
  H      2.528056    -0.220696    -2.302569
  H      4.989548     0.084636    -2.214412
  H      2.104145     0.902252     1.668476
  H     -1.402965    -2.544362    -0.740553
  H     -5.108038     0.649905    -1.175385
  H     -2.764801     1.388769    -0.961897
  H     -3.688259    -3.420979    -0.920634
  H      4.554099     1.210844     1.934437
  C      6.469031     0.893035    -0.028918
  H      6.721238     1.936308    -0.274164
  H      6.843644     0.705609     0.984455
  H      7.021745     0.258121    -0.731292
  C     -6.018207    -1.964759    -1.221919
  H     -6.178087    -2.336440    -2.245480
  H     -6.222827    -2.810273    -0.552822
  H     -6.763532    -1.182478    -1.039237
  P      1.343578    -2.791353    -0.682256
  P     -0.500161     3.256297    -0.509413
  O      2.802912    -2.625566    -0.939104
  O     -1.488198     2.984580    -1.815987
  H     -1.839346     3.822084    -2.155090
  H     -0.529889     1.516988    -2.758587
  H     -0.423761    -0.004870    -3.149824
58
Monoprotonated 6 SCF Done: -2373.55530683 A.U.
  O     -0.190621     0.479166    -2.309497
  Ru     0.083784    -0.190430    -0.424638
  O     -0.601728     3.191097    -1.639151
  C     -1.291046     2.394076     0.886115
  N     -0.547526     1.249884     1.025929
  C     -0.239966     0.856454     2.328596
  C     -0.579931     1.637083     3.441616
  C     -1.288009     2.814479     3.280837
  C     -1.665513     3.170974     1.982536
  C      0.403742    -0.434109     2.476882
  C      0.785287    -1.047014     3.684160
  C      1.326180    -2.325951     3.650310
  C      1.526064    -2.962969     2.414708
  C      1.185626    -2.313738     1.233501
  N      0.587144    -1.091023     1.296766
  O      1.454952    -4.339892    -0.596030
  N      2.014289     0.597431    -0.608710
  C      2.580813     1.459468     0.246948
  C      3.852212     1.977999     0.054769
  C      4.589344     1.604915    -1.078091
  C      3.982930     0.705009    -1.955204
  C      2.712312     0.206026    -1.690824
  O      0.664577    -1.968741    -1.364343
  N     -1.817790    -0.986500    -0.510370
  C     -2.193508    -1.485895    -1.707639
  C     -3.465677    -2.001023    -1.911977
  C     -4.404804    -2.029234    -0.874005
  C     -3.985082    -1.516326     0.361672
  C     -2.700808    -1.011907     0.500306
  O     -2.739982     4.234904    -0.445506
  H     -2.248060     4.067752     1.762177
  H     -1.555258     3.433598     4.142765
  H     -0.287172     1.288851     4.434937
  H      1.978575    -3.955518     2.341023
  H      1.611201    -2.821245     4.584760
  H      0.652806    -0.524355     4.634859
  H      2.199543    -0.513045    -2.331574
  H      4.510599     0.361391    -2.848894
  H      1.976532     1.753021     1.109318
  H     -2.356140    -0.597315     1.452219
  H     -3.727445    -2.383789    -2.903143
  H     -1.428289    -1.420238    -2.483415
  H     -4.661774    -1.502397     1.221301
  H      4.259344     2.686133     0.782286
  C      5.967780     2.134614    -1.316007
  H      6.018242     3.226333    -1.179979
  H      6.697063     1.698211    -0.613317
  H      6.321962     1.906441    -2.330986
  C     -5.770467    -2.609438    -1.061064
  H     -5.781547    -3.699729    -0.888380
  H     -6.501133    -2.173062    -0.363949
  H     -6.145818    -2.452094    -2.083182
  P      1.683090    -2.849830    -0.480049
  P     -1.816668     3.076383    -0.756002
  O      3.099471    -2.276523    -0.550970
  O     -2.789506     1.845472    -1.339446
  H     -3.682771     2.105009    -1.085832
  H     -0.328297     1.443298    -2.282804
58
Monoprotonated 7 SCF Done: -2373.59209058 A.U.
  O     -0.019468     0.644153    -2.226383
  Ru    -0.052668    -0.181465    -0.468123
  O      1.585047     2.644651    -1.413136
  C      0.159418     2.712809     0.911716
  N     -0.057339     1.377862     1.065754
  C     -0.285854     0.895600     2.332561
  C     -0.330177     1.737955     3.446224
  C     -0.123640     3.099901     3.288291
  C      0.130271     3.580544     2.008988
  C     -0.434259    -0.553494     2.463071
  C     -0.732960    -1.243209     3.643709
  C     -0.815960    -2.634030     3.606662
  C     -0.574175    -3.308186     2.411294
  C     -0.257516    -2.585331     1.260213
  N     -0.234573    -1.234428     1.313448
  O     -0.561708    -4.516781    -0.650734
  N      2.043031    -0.298334    -0.510575
  C      2.860729     0.293574     0.371737
  C      4.239346     0.207962     0.284224
  C      4.828940    -0.504920    -0.767965
  C      3.962782    -1.113934    -1.675169
  C      2.587684    -1.007992    -1.512291
  O     -0.221597    -2.026317    -1.288480
  N     -2.149740    -0.123914    -0.699067
  C     -2.607925    -0.567485    -1.882799
  C     -3.961575    -0.565913    -2.190882
  C     -4.900153    -0.102002    -1.264433
  C     -4.398819     0.358334    -0.040359
  C     -3.033020     0.332759     0.199085
  O      0.751912     4.971943    -0.409787
  H      0.321731     4.634224     1.796899
  H     -0.150064     3.771600     4.150101
  H     -0.507970     1.308072     4.432857
  H     -0.626247    -4.396599     2.336453
  H     -1.066562    -3.186356     4.516524
  H     -0.906576    -0.701845     4.574895
  H      1.880461    -1.498446    -2.181528
  H      4.350676    -1.704930    -2.507545
  H      2.384166     0.861148     1.172944
  H     -2.622577     0.700834     1.143287
  H     -4.281950    -0.933501    -3.168683
  H     -1.844720    -0.927619    -2.573217
  H     -5.071167     0.745254     0.729320
  H      4.854095     0.711382     1.034057
  C      6.313293    -0.584538    -0.915992
  H      6.718907     0.344618    -1.346837
  H      6.811844    -0.724855     0.053502
  H      6.614740    -1.407615    -1.576707
  C     -6.365603    -0.121078    -1.553360
  H     -6.821599    -1.067853    -1.222414
  H     -6.897860     0.686170    -1.032182
  H     -6.571330    -0.029895    -2.628135
  P      0.261024    -3.290804    -0.370717
  P      0.561779     3.511289    -0.720106
  O      1.773474    -3.314909    -0.241689
  O     -0.902911     3.344184    -1.495731
  H     -1.322832     4.210467    -1.430750
  H      0.717575     1.295300    -2.239653
58
Monoprotonated 8 SCF Done: -2373.48935732 A.U.
  O      0.022773    -0.129698    -2.531518
  Ru    -0.012254    -0.054638    -0.572941
  O      0.037932    -2.051586    -0.983282
  C      1.447693    -2.213590     1.041598
  N      0.746136    -1.085318     1.221922
  C      0.471079    -0.636484     2.470677
  C      0.961352    -1.296287     3.596525
  C      1.737068    -2.441390     3.424468
  C      1.964760    -2.910897     2.138814
  C     -0.355846     0.554085     2.491749
  C     -0.818557     1.191516     3.646217
  C     -1.570226     2.352988     3.529387
  C     -1.810058     2.868978     2.258731
  C     -1.318198     2.196585     1.143796
  N     -0.633061     1.042895     1.259185
  O     -0.896893     4.326072    -0.424009
  N     -2.072560    -0.591301    -0.640349
  C     -2.550064    -1.500406     0.225178
  C     -3.854635    -1.957489     0.168124
  C     -4.717553    -1.486641    -0.832550
  C     -4.189797    -0.560726    -1.735382
  C     -2.871891    -0.137732    -1.615705
  O     -0.277497     1.972111    -1.169699
  N      2.032635     0.568900    -0.700173
  C      2.711334     0.449954    -1.849486
  C      4.016477     0.903984    -1.974490
  C      4.673556     1.487534    -0.888778
  C      3.940619     1.608364     0.298231
  C      2.635588     1.145011     0.348285
  O      1.167148    -4.312815    -0.601982
  H      2.506780    -3.838707     1.944341
  H      2.130159    -2.973343     4.293693
  H      0.727831    -0.921194     4.593670
  H     -2.361588     3.799289     2.112189
  H     -1.946689     2.859628     4.420246
  H     -0.581501     0.774267     4.625488
  H     -2.433229     0.580932    -2.308863
  H     -4.803780    -0.150977    -2.539485
  H     -1.843196    -1.882301     0.965489
  H      2.041950     1.243416     1.261122
  H      4.524102     0.784714    -2.933694
  H      2.164773    -0.005974    -2.673318
  H      4.380358     2.069470     1.185117
  H     -4.195609    -2.694442     0.898223
  C     -6.120055    -1.981737    -0.942430
  H     -6.147065    -2.960305    -1.445969
  H     -6.580026    -2.124488     0.044193
  H     -6.751779    -1.300705    -1.525301
  C      6.092506     1.938114    -0.983726
  H      6.337037     2.696963    -0.229897
  H      6.777925     1.091351    -0.825316
  H      6.323796     2.346773    -1.975966
  P     -1.446186     2.796394    -0.572751
  P      1.447597    -2.841662    -0.693151
  O     -2.839037     2.775406    -1.109452
  H     -1.529935     4.923400    -0.843937
  O      2.618340    -2.227055    -1.411973
  H     -0.247349    -1.042787    -2.728261
58
Monoprotonated 9 SCF Done: -2373.24518004 A.U.
  O     -0.357814    -0.052861    -2.780621
  Ru    -0.097729    -0.048181    -0.896781
  O      0.206450    -1.940525    -1.287013
  C      1.000504    -2.498676     1.116087
  N      0.667835    -1.213516     1.242442
  C      0.951012    -0.552292     2.380107
  C      1.631852    -1.177786     3.426548
  C      2.016580    -2.509424     3.287716
  C      1.692852    -3.186537     2.120004
  C      0.464513     0.829681     2.434834
  C      0.528908     1.635141     3.577699
  C      0.000834     2.920497     3.534047
  C     -0.578384     3.374419     2.353767
  C     -0.596345     2.517585     1.252152
  N     -0.086613     1.284621     1.299382
  O     -0.674630     4.369299    -0.663449
  N     -2.142542    -0.443962    -0.573048
  C     -2.548732    -1.299535     0.385706
  C     -3.888191    -1.578588     0.585288
  C     -4.864255    -0.979175    -0.223729
  C     -4.409198    -0.106300    -1.220737
  C     -3.057298     0.140099    -1.372092
  O     -0.530027     1.914243    -1.252875
  N      1.998210     0.398447    -1.033770
  C      2.915877    -0.586283    -1.123717
  C      4.268962    -0.312976    -1.231592
  C      4.728176     1.011781    -1.250733
  C      3.752019     2.013848    -1.155226
  C      2.412510     1.680407    -1.053193
  O     -0.894517    -3.924501    -0.206560
  H      1.965185    -4.231874     1.962388
  H      2.561840    -3.010510     4.089845
  H      1.866072    -0.629282     4.339420
  H     -1.005720     4.375085     2.272320
  H      0.040263     3.561503     4.416752
  H      0.978818     1.256542     4.495739
  H     -2.674975     0.814087    -2.139021
  H     -5.110661     0.399481    -1.886038
  H     -1.775884    -1.778042     0.987318
  H      1.631981     2.441975    -1.010470
  H      4.965912    -1.148774    -1.316379
  H      2.552039    -1.617594    -1.129696
  H      4.030923     3.068896    -1.177512
  H     -4.166603    -2.279264     1.374005
  C     -6.310924    -1.279974    -0.054156
  H     -6.607099    -2.103455    -0.722285
  H     -6.548927    -1.597808     0.967628
  H     -6.940065    -0.420347    -0.314807
  C      6.175989     1.335945    -1.353566
  H      6.345812     2.308979    -1.829481
  H      6.627708     1.388815    -0.350862
  H      6.728723     0.568526    -1.908272
  P     -1.337585     2.925313    -0.355952
  P      0.468791    -3.309603    -0.432472
  O     -2.824204     2.904019    -0.375760
  H     -1.311800     4.972525    -1.072607
  O      1.649962    -4.020960    -1.024841
  H     -0.205132    -0.975142    -3.070613
57
Monoprotonated 10 SCF Done: -2372.89280308 A.U.
  Ru    -0.407094     0.128875    -1.088427
  O     -0.389930     2.127949    -1.480209
  C      0.096588     2.799575     0.943478
  N      0.385776     1.490937     1.069582
  C      1.305848     1.098910     1.985637
  C      1.931768     2.026008     2.840746
  C      1.619214     3.374021     2.723478
  C      0.698027     3.772569     1.750451
  C      1.608891    -0.328282     1.992848
  C      2.744072    -0.894063     2.604438
  C      2.969999    -2.260006     2.496758
  C      2.062468    -3.043946     1.763356
  C      0.966009    -2.404706     1.186651
  N      0.736459    -1.092434     1.299913
  O     -1.624146    -3.262208     1.022213
  N      1.647103     0.100647    -1.435714
  C      2.434755     1.170585    -1.174246
  C      3.814630     1.083970    -1.135180
  C      4.465339    -0.138578    -1.391969
  C      3.633994    -1.218823    -1.724525
  C      2.256548    -1.071520    -1.748279
  O     -0.474161    -2.180282    -0.999838
  N     -2.400003    -0.067326    -0.435104
  C     -3.283149    -0.716176    -1.207685
  C     -4.564309    -1.024085    -0.770132
  C     -4.966519    -0.672005     0.522346
  C     -4.024665    -0.008269     1.314658
  C     -2.769285     0.291818     0.805733
  O     -0.675713     4.618709    -0.896200
  H      0.443525     4.819294     1.565608
  H      2.102051     4.108747     3.378500
  H      2.651413     1.682170     3.588989
  H      2.196064    -4.118586     1.615444
  H      3.858961    -2.708732     2.952718
  H      3.460775    -0.256738     3.130612
  H      1.578132    -1.896797    -1.978521
  H      4.063456    -2.197913    -1.959712
  H      1.892696     2.105211    -1.005295
  H     -2.015179     0.813650     1.393634
  H     -5.246510    -1.556014    -1.440337
  H     -2.902055    -0.978254    -2.199505
  H     -4.268717     0.294803     2.336467
  H      4.392333     1.983786    -0.901124
  C      5.948598    -0.274763    -1.288326
  H      6.478821     0.563012    -1.771641
  H      6.293109    -0.288633    -0.238448
  H      6.306433    -1.206603    -1.750830
  C     -6.343014    -0.967008     1.028065
  H     -6.332816    -1.292242     2.079499
  H     -6.990422    -0.074810     0.984700
  H     -6.837863    -1.751480     0.437318
  P     -0.236552    -3.221359     0.091082
  P     -1.025648     3.211452    -0.461422
  O      0.158064    -4.644309    -0.207165
  H     -1.741457    -4.191056     1.250779
  O     -2.433548     2.853574    -0.006012
  O     -0.905287    -0.259540    -2.760726
57
Monoprotonated 11 SCF Done: -2372.92741660 A.U.
  Ru     0.031380    -0.127767    -0.813114
  O     -0.332687    -2.045779    -1.312286
  C     -0.345255    -2.739214     1.072842
  N     -0.426337    -1.397844     1.171553
  C     -0.963318    -0.843705     2.278255
  C     -1.476157    -1.630222     3.319590
  C     -1.405792    -3.014610     3.217343
  C     -0.826183    -3.575903     2.080968
  C     -0.921271     0.608218     2.294140
  C     -1.440519     1.371114     3.350223
  C     -1.295408     2.749160     3.346721
  C     -0.585872     3.328652     2.295513
  C     -0.096669     2.517586     1.275837
  N     -0.300816     1.181601     1.229500
  O      2.418759     2.885511     0.372806
  N     -2.043415     0.121081    -1.082611
  C     -2.928644    -0.870094    -0.888492
  C     -4.288264    -0.683042    -1.087346
  C     -4.774938     0.559760    -1.517801
  C     -3.828629     1.565428    -1.735094
  C     -2.478990     1.314709    -1.517294
  O      0.521424     2.233508    -1.207939
  N      2.145783    -0.226551    -0.608037
  C      2.907829     0.323268    -1.563614
  C      4.291157     0.360427    -1.470030
  C      4.933334    -0.167863    -0.346331
  C      4.117480    -0.728266     0.639575
  C      2.740805    -0.753013     0.469697
  O     -0.358691    -4.571949    -0.922102
  H     -0.757143    -4.655477     1.929935
  H     -1.806359    -3.645727     4.015821
  H     -1.921760    -1.160009     4.197611
  H     -0.397208     4.402424     2.226331
  H     -1.711544     3.355806     4.155145
  H     -1.955996     0.869171     4.170119
  H     -1.698204     2.065728    -1.677356
  H     -4.137501     2.554883    -2.081497
  H     -2.498879    -1.833018    -0.599076
  H      2.085590    -1.200560     1.216000
  H      4.867662     0.813939    -2.280343
  H      2.352960     0.726606    -2.413562
  H      4.550459    -1.174496     1.537733
  H     -4.971319    -1.518667    -0.914815
  C     -6.233605     0.782003    -1.752299
  H     -6.593355     0.194033    -2.610922
  H     -6.836673     0.467557    -0.887876
  H     -6.460208     1.836129    -1.957193
  C      6.419312    -0.110643    -0.197532
  H      6.742781     0.870576     0.185242
  H      6.790941    -0.868724     0.504630
  H      6.930301    -0.256513    -1.159388
  P      0.860449     3.220410    -0.098927
  P      0.351627    -3.304332    -0.530084
  O      0.680538     4.707224    -0.168643
  H      2.812053     3.721844     0.648972
  O      1.853872    -3.188348    -0.397663
  O      0.254615     0.152901    -2.533601
57
Monoprotonated 12 SCF Done: -2372.84541455 A.U.
  Ru    -0.213245     0.120361    -1.076920
  O      0.061762     2.043491    -1.173187
  C      0.977338     2.455341     1.252387
  N      0.728366     1.146214     1.339512
  C      1.250921     0.432280     2.348378
  C      2.088654     1.018968     3.302060
  C      2.378966     2.378337     3.197936
  C      1.816651     3.112736     2.162299
  C      0.867907    -0.992550     2.370736
  C      1.221178    -1.883095     3.394929
  C      0.796876    -3.205937     3.314923
  C      0.034443    -3.611420     2.222420
  C     -0.276197    -2.658033     1.250415
  N      0.133625    -1.392439     1.328177
  O     -2.716309    -2.543750     0.060962
  N      1.898847    -0.230359    -1.324338
  C      2.778752     0.785222    -1.255332
  C      4.144731     0.574665    -1.357934
  C      4.648702    -0.717713    -1.552861
  C      3.710018    -1.753146    -1.634466
  C      2.355534    -1.478357    -1.518512
  O     -0.620045    -1.943109    -1.245625
  N     -2.237665     0.421557    -0.621604
  C     -3.194502     0.052204    -1.489240
  C     -4.535279     0.241047    -1.209396
  C     -4.926609     0.824002     0.003998
  C     -3.908677     1.199149     0.884727
  C     -2.581355     0.991258     0.543630
  O      1.156042     4.295331    -0.697342
  H      2.018279     4.177145     2.026450
  H      3.044474     2.853435     3.922771
  H      2.518649     0.423765     4.108981
  H     -0.306117    -4.641326     2.097729
  H      1.067675    -3.916165     4.099682
  H      1.820792    -1.549670     4.243196
  H      1.591506    -2.257206    -1.582182
  H      4.029383    -2.785602    -1.790872
  H      2.363558     1.789573    -1.129241
  H     -1.764055     1.292811     1.199746
  H     -5.279640    -0.065106    -1.947143
  H     -2.844922    -0.397760    -2.420614
  H     -4.138867     1.680394     1.836721
  H      4.816021     1.433358    -1.293003
  C      6.110303    -0.970760    -1.701746
  H      6.424942    -0.803115    -2.743323
  H      6.708448    -0.292275    -1.080352
  H      6.376886    -2.004311    -1.449246
  C     -6.365780     1.020399     0.341424
  H     -6.801675     0.091203     0.739890
  H     -6.506109     1.796115     1.103718
  H     -6.957109     1.291128    -0.542704
  P     -1.179044    -3.026249    -0.284856
  P      0.164072     3.311381    -0.143898
  O     -1.118275    -4.469719    -0.644655
  H     -3.281752    -3.326957     0.072849
  O     -1.254014     3.647371     0.266121
  O     -0.547990     0.112300    -2.808043
114
Monoprotonated 13 SCF Done: -4745.76704209 A.U.
  C      6.285155    -0.140216    -2.290279
  C      5.177605     0.195391    -1.513971
  N      4.139005    -0.666556    -1.376407
  C      4.184317    -1.895067    -1.920259
  C      5.285986    -2.281444    -2.691668
  C      6.330131    -1.391705    -2.902008
  C      5.049817     1.415468    -0.731491
  N      3.875917     1.517980    -0.061272
  C      3.628817     2.576400     0.736933
  C      4.584747     3.574842     0.912409
  C      5.802597     3.480254     0.245695
  C      6.033093     2.397157    -0.595664
  Ru     2.380438    -0.008823    -0.299361
  O      1.281491     1.560086     0.411459
  O      3.313722    -4.292018    -0.936505
  O      0.435748    -0.752356    -0.263175
  O     -0.506293     0.078021    -0.708096
  Ru    -2.214092    -0.154644     0.132158
  O     -2.637175    -0.299101    -2.039260
  C     -4.823617    -1.489664    -1.345831
  N     -4.409082    -1.021172    -0.157256
  C     -5.239981    -1.082477     0.904341
  C     -6.494677    -1.693112     0.812966
  C     -6.909146    -2.221928    -0.403677
  C     -6.072312    -2.094490    -1.504797
  C     -4.744293    -0.431381     2.115076
  C     -5.446544    -0.399216     3.324145
  C     -4.883333     0.243696     4.420959
  C     -3.626803     0.822965     4.287987
  C     -2.967482     0.751250     3.060696
  N     -3.532011     0.146673     1.996070
  O     -0.298036     1.186588     3.864750
  N     -2.587587     1.871767    -0.397352
  C     -3.831750     2.274842    -0.693641
  C     -4.112324     3.556371    -1.137646
  C     -3.072435     4.484780    -1.288531
  C     -1.784929     4.040105    -0.984598
  C     -1.577733     2.739758    -0.544429
  O     -1.024490     0.103086     1.714696
  N     -1.675729    -2.210061     0.441027
  C     -1.169081    -2.870374    -0.618171
  C     -0.392322    -4.007311    -0.482408
  C     -0.084214    -4.495931     0.792529
  C     -0.665164    -3.827249     1.878959
  C     -1.440584    -2.696816     1.668969
  O      2.396551    -2.052098    -0.178665
  N      1.664274     0.715214    -2.223129
  C      1.465258     2.038121    -2.358183
  C      0.502885     2.559188    -3.208248
  C     -0.325272     1.698996    -3.940542
  C     -0.021191     0.336821    -3.872757
  C      0.963141    -0.122389    -3.012464
  N      2.846410    -0.494358     1.717709
  C      4.102291    -0.673005     2.148947
  C      4.385067    -1.013170     3.460577
  C      3.338000    -1.181295     4.379442
  C      2.039778    -1.017625     3.893242
  C      1.826492    -0.685385     2.561836
  O     -4.539610    -0.502889    -3.883796
  H     -6.371760    -2.433684    -2.498468
  H     -7.886810    -2.700228    -0.492999
  H     -7.147816    -1.737030     1.684674
  H     -3.125420     1.317915     5.121859
  H     -5.417165     0.274171     5.373451
  H     -6.418749    -0.885288     3.406212
  H     -0.582212     2.375136    -0.293737
  H     -0.919942     4.704217    -1.050129
  H     -4.626625     1.534898    -0.572411
  H     -1.849243    -2.123134     2.504537
  H      0.044315    -4.452768    -1.378107
  H     -1.340669    -2.424813    -1.600223
  H      6.971610     2.304719    -1.143289
  H      6.564876     4.252542     0.366400
  H      4.339515     4.427255     1.548504
  H      7.108540     0.566838    -2.398200
  H      7.190805    -1.672460    -3.512793
  H      5.300141    -3.295773    -3.095630
  H      0.820651    -0.543813     2.152708
  H      1.169690    -1.109349     4.545950
  H      4.899611    -0.550822     1.410513
  H      2.052548     2.702063    -1.719368
  H     -0.609221    -0.396390    -4.429210
  H      1.162433    -1.198570    -2.888463
  O      1.423707     4.101216     0.919413
  H     -0.479442    -4.163311     2.901997
  H      5.424944    -1.148991     3.765596
  H      0.357434     3.641037    -3.244512
  H     -5.144796     3.827917    -1.367373
  C     -3.336369     5.888252    -1.721672
  H     -4.235069     5.965253    -2.347255
  H     -3.495643     6.539049    -0.847920
  H     -2.488742     6.310914    -2.276583
  C      0.861270    -5.632486     0.960166
  H      1.828997    -5.371908     0.497219
  H      1.022524    -5.888638     2.014580
  H      0.502550    -6.530472     0.436347
  C      3.607563    -1.493497     5.813045
  H      4.495301    -2.127779     5.935403
  H      3.795286    -0.568877     6.380556
  H      2.754910    -1.991802     6.290219
  C     -1.508023     2.188740    -4.701546
  H     -2.428076     1.766033    -4.266495
  H     -1.590711     3.282843    -4.685332
  H     -1.485791     1.857417    -5.749492
  P     -1.269855     1.361785     2.705128
  P     -3.742555    -1.078846    -2.758744
  P      1.884963     2.732084     1.283487
  P      2.768647    -2.986148    -1.453306
  O     -1.413424     2.713695     2.063493
  O     -3.102755    -2.528881    -3.196782
  H     -3.428552    -2.763399    -4.074935
  O      1.949514     2.322600     2.822188
  H      1.099683     1.979028     3.250214
  O      1.775292    -2.933438    -2.590703
58
Monoprotonated 14 SCF Done: -2447.94607426 A.U.
  O     -0.654059     0.477092    -3.514689
  O      0.359706     0.196278    -2.848695
  Ru     0.136638    -0.018428    -0.781004
  O     -0.254786     2.000176    -1.052736
  C     -1.144084     2.426201     1.371656
  N     -0.639845     1.197869     1.489243
  C     -0.772005     0.521731     2.637032
  C     -1.439237     1.086997     3.732680
  C     -1.974751     2.365723     3.613212
  C     -1.833111     3.053531     2.412446
  C     -0.176279    -0.823952     2.638681
  C     -0.079204    -1.607052     3.790910
  C      0.489424    -2.876510     3.700804
  C      0.938050    -3.323880     2.468457
  C      0.822069    -2.479617     1.353764
  N      0.276343    -1.264022     1.448576
  O      0.616102    -4.313971    -0.582577
  N      2.189436     0.477390    -0.640686
  C      2.612525     1.415659     0.223131
  C      3.946341     1.769183     0.325873
  C      4.902957     1.137556    -0.481965
  C      4.436282     0.167853    -1.372874
  C      3.084888    -0.140723    -1.427547
  O      0.621586    -1.822686    -1.168469
  N     -1.940315    -0.565990    -0.956870
  C     -2.883608     0.340123    -1.271511
  C     -4.222240    -0.001804    -1.392721
  C     -4.633719    -1.325486    -1.203951
  C     -3.633028    -2.252470    -0.889256
  C     -2.312385    -1.847862    -0.774268
  O      0.248485     4.269186    -0.020242
  H     -2.251622     4.051306     2.265841
  H     -2.507897     2.816264     4.453429
  H     -1.554519     0.529964     4.663246
  H      1.367649    -4.318977     2.336345
  H      0.569390    -3.507584     4.588851
  H     -0.438468    -1.231118     4.749629
  H      2.694960    -0.902898    -2.102539
  H      5.124095    -0.368400    -2.028885
  H      1.843565     1.894154     0.833476
  H     -1.517079    -2.568049    -0.562766
  H     -4.942501     0.779872    -1.642685
  H     -2.553345     1.368485    -1.439035
  H     -3.873416    -3.306901    -0.737830
  H      4.238753     2.544755     1.036578
  C      6.353630     1.465884    -0.374035
  H      6.518669     2.486921    -0.007751
  H      6.850576     0.785296     0.334413
  H      6.870676     1.352043    -1.335195
  C     -6.057443    -1.737135    -1.367685
  H     -6.241113    -2.087904    -2.395078
  H     -6.323208    -2.566722    -0.700163
  H     -6.749727    -0.905750    -1.186357
  P      1.356097    -3.039111    -0.306634
  P     -0.929340     3.162853    -0.280081
  O      2.843127    -2.833669    -0.430335
  O     -2.185525     3.785554    -0.789816
  H     -0.045702     5.125814    -0.356991
1
---Deprotonated phosphonate---
25      -0.146992424     -1.477413832      0.501829882
55
Deprotonated 0 SCF Done: -2297.20192151 A.U.
  Ru    -0.000031     0.000006    -0.429636
  O      0.000658     1.781454    -1.636268
  C      0.001959     2.639421     0.888504
  N      0.000651     1.296100     1.078141
  C      0.000552     0.731498     2.332806
  C      0.001708     1.554297     3.459842
  C      0.003191     2.940969     3.294660
  C      0.003388     3.478382     2.004719
  C     -0.000643    -0.731470     2.332810
  C     -0.001680    -1.554253     3.459859
  C     -0.002934    -2.940924     3.294691
  C     -0.003028    -3.478349     2.004754
  C     -0.001800    -2.639410     0.888525
  N     -0.000721    -1.296081     1.078152
  O     -1.316656    -3.950398    -1.045022
  N      2.119891    -0.000155    -0.569503
  C      2.809192     1.158284    -0.636402
  C      4.194461     1.186351    -0.750550
  C      4.930581    -0.000801    -0.806602
  C      4.193732    -1.188331    -0.749429
  C      2.809128    -1.159451    -0.635656
  O     -0.000460    -1.781488    -1.636253
  N     -2.119930     0.000163    -0.569640
  C     -2.809174     1.159454    -0.635750
  C     -4.193793     1.188313    -0.749409
  C     -4.930633     0.000779    -0.806518
  C     -4.194490    -1.186368    -0.750573
  C     -2.809214    -1.158292    -0.636538
  O      1.316492     3.950629    -1.045155
  H      0.004605     4.558601     1.833870
  H      0.004222     3.594806     4.172687
  H      0.001602     1.107287     4.457490
  H     -0.004019    -4.558573     1.833930
  H     -0.003850    -3.594760     4.172718
  H     -0.001616    -1.107222     4.457498
  H      2.241745    -2.102050    -0.634373
  H      4.688599    -2.162637    -0.800773
  H      2.242543     2.101282    -0.635518
  H     -2.242558    -2.101301    -0.635711
  H     -4.688684     2.162611    -0.800697
  H     -2.241788     2.102068    -0.634514
  H     -4.690005    -2.160249    -0.802748
  H      4.689980     2.160228    -0.802744
  C      6.418698    -0.002600    -0.959984
  H      6.714343    -0.096079    -2.018568
  H      6.870485     0.927666    -0.586258
  H      6.885863    -0.845938    -0.429990
  C     -6.418770     0.002541    -0.959726
  H     -6.714544     0.095513    -2.018319
  H     -6.870533    -0.927541    -0.585505
  H     -6.885851     0.846138    -0.430073
  P     -0.000776    -3.194408    -0.901338
  P      0.000777     3.194399    -0.901358
  O      1.315577    -3.949982    -1.043196
  O     -1.315736     3.949731    -1.043134
55
Deprotonated 1 SCF Done: -2297.21797479 A.U.
  Ru    -0.000031     0.000006    -0.429636
  O      0.000658     1.781454    -1.636268
  C      0.001959     2.639421     0.888504
  N      0.000651     1.296100     1.078141
  C      0.000552     0.731498     2.332806
  C      0.001708     1.554297     3.459842
  C      0.003191     2.940969     3.294660
  C      0.003388     3.478382     2.004719
  C     -0.000643    -0.731470     2.332810
  C     -0.001680    -1.554253     3.459859
  C     -0.002934    -2.940924     3.294691
  C     -0.003028    -3.478349     2.004754
  C     -0.001800    -2.639410     0.888525
  N     -0.000721    -1.296081     1.078152
  O     -1.316656    -3.950398    -1.045022
  N      2.119891    -0.000155    -0.569503
  C      2.809192     1.158284    -0.636402
  C      4.194461     1.186351    -0.750550
  C      4.930581    -0.000801    -0.806602
  C      4.193732    -1.188331    -0.749429
  C      2.809128    -1.159451    -0.635656
  O     -0.000460    -1.781488    -1.636253
  N     -2.119930     0.000163    -0.569640
  C     -2.809174     1.159454    -0.635750
  C     -4.193793     1.188313    -0.749409
  C     -4.930633     0.000779    -0.806518
  C     -4.194490    -1.186368    -0.750573
  C     -2.809214    -1.158292    -0.636538
  O      1.316492     3.950629    -1.045155
  H      0.004605     4.558601     1.833870
  H      0.004222     3.594806     4.172687
  H      0.001602     1.107287     4.457490
  H     -0.004019    -4.558573     1.833930
  H     -0.003850    -3.594760     4.172718
  H     -0.001616    -1.107222     4.457498
  H      2.241745    -2.102050    -0.634373
  H      4.688599    -2.162637    -0.800773
  H      2.242543     2.101282    -0.635518
  H     -2.242558    -2.101301    -0.635711
  H     -4.688684     2.162611    -0.800697
  H     -2.241788     2.102068    -0.634514
  H     -4.690005    -2.160249    -0.802748
  H      4.689980     2.160228    -0.802744
  C      6.418698    -0.002600    -0.959984
  H      6.714343    -0.096079    -2.018568
  H      6.870485     0.927666    -0.586258
  H      6.885863    -0.845938    -0.429990
  C     -6.418770     0.002541    -0.959726
  H     -6.714544     0.095513    -2.018319
  H     -6.870533    -0.927541    -0.585505
  H     -6.885851     0.846138    -0.430073
  P     -0.000776    -3.194408    -0.901338
  P      0.000777     3.194399    -0.901358
  O      1.315577    -3.949982    -1.043196
  O     -1.315736     3.949731    -1.043134
55
Deprotonated 2 SCF Done: -2297.10796901 A.U.
Ru       0.000006000      0.000077000     -0.396814000
O       -0.407023000      1.634758000     -1.301729000
C       -1.452447000      2.153380000      1.026778000
N       -0.694400000      1.065672000      1.249711000
C       -0.408515000      0.605743000      2.494416000
C       -0.909974000      1.275561000      3.608599000
C       -1.694179000      2.413445000      3.411510000
C       -1.960719000      2.859330000      2.120677000
C        0.408359000     -0.605493000      2.494462000
C        0.909763000     -1.275259000      3.608703000
C        1.693919000     -2.413191000      3.411706000
C        1.960458000     -2.859179000      2.120907000
C        1.452255000     -2.153273000      1.026948000
N        0.694259000     -1.065508000      1.249793000
O        1.312337000     -4.028458000     -0.897217000
N        1.992873000      0.742758000     -0.570487000
C        2.912506000      0.823254000      0.400261000
C        4.219743000      1.206783000      0.152553000
C        4.624875000      1.514313000     -1.151251000
C        3.648368000      1.427605000     -2.148290000
C        2.357143000      1.047461000     -1.825481000
O        0.407074000     -1.634652000     -1.301646000
N       -1.992816000     -0.742681000     -0.570605000
C       -2.357074000     -1.047257000     -1.825609000
C       -3.648241000     -1.427665000     -2.148418000
C       -4.624654000     -1.514791000     -1.151349000
C       -4.219528000     -1.207335000      0.152498000
C       -2.912386000     -0.823535000      0.400194000
O       -1.312371000      4.028570000     -0.897285000
H       -2.549494000      3.759212000      1.932411000
H       -2.091279000      2.953054000      4.274062000
H       -0.691760000      0.909493000      4.612854000
H        2.549187000     -3.759108000      1.932714000
H        2.090980000     -2.952759000      4.274302000
H        0.691544000     -0.909109000      4.612926000
H        1.575229000      0.980171000     -2.583507000
H        3.891337000      1.646583000     -3.189456000
H        2.591694000      0.567331000      1.412675000
H       -2.591571000     -0.567687000      1.412625000
H       -3.891213000     -1.646532000     -3.189604000
H       -1.575223000     -0.979644000     -2.583674000
H       -4.927716000     -1.252076000      0.982075000
H        4.927982000      1.251227000      0.982100000
C        6.020981000      1.935490000     -1.459773000
H        6.104990000      3.033209000     -1.458965000
H        6.736580000      1.556824000     -0.719856000
H        6.336650000      1.594323000     -2.453769000
C       -6.020667000     -1.936405000     -1.459693000
H       -6.105342000     -3.034068000     -1.454203000
H       -6.736805000     -1.554250000     -0.722080000
H       -6.335118000     -1.599264000     -2.455427000
P        1.705549000     -2.593125000     -0.759150000
P       -1.705597000      2.593232000     -0.759340000
O        2.995157000     -1.967272000     -1.204105000
O       -2.995114000      1.967367000     -1.204519000
58
Deprotonated 3 SCF Done: -2373.58210064 A.U.
  O      0.399551     0.900860    -2.335523
  Ru     0.018092    -0.176078    -0.462769
  O      1.951744     2.616090    -1.181168
  C      0.231588     2.696270     0.886455
  N     -0.002403     1.354793     1.008622
  C     -0.330258     0.856847     2.253511
  C     -0.458107     1.683073     3.372049
  C     -0.243322     3.051403     3.245610
  C      0.110407     3.545579     1.995211
  C     -0.514926    -0.591059     2.340701
  C     -0.845046    -1.311521     3.492589
  C     -0.996461    -2.695672     3.411455
  C     -0.815586    -3.334709     2.184677
  C     -0.465174    -2.595883     1.053398
  N     -0.329615    -1.250315     1.163075
  O     -1.498129    -4.106851    -0.880268
  N      2.119090    -0.445381    -0.382136
  C      2.919166     0.393740     0.302921
  C      4.300667     0.267349     0.311064
  C      4.917270    -0.748934    -0.426212
  C      4.072690    -1.606226    -1.136053
  C      2.694310    -1.432429    -1.098019
  O     -0.146326    -1.986691    -1.523709
  N     -2.061261     0.046498    -0.721030
  C     -2.613466     1.273222    -0.855864
  C     -3.982397     1.444749    -1.017866
  C     -4.843874     0.341363    -1.042370
  C     -4.247264    -0.915491    -0.910669
  C     -2.870503    -1.034069    -0.759841
  O      1.033900     4.928635    -0.345800
  H      0.319818     4.600005     1.795030
  H     -0.343286     3.712274     4.113171
  H     -0.722819     1.241332     4.335399
  H     -0.951729    -4.413113     2.069065
  H     -1.265318    -3.267277     4.305556
  H     -0.991590    -0.789927     4.440953
  H      2.004188    -2.100230    -1.619312
  H      4.479463    -2.434825    -1.722143
  H      2.426062     1.202112     0.839315
  H     -2.402213    -2.025728    -0.701770
  H     -4.370767     2.461326    -1.130239
  H     -1.909507     2.126886    -0.896821
  H     -4.849828    -1.828010    -0.931726
  H      4.893583     0.988369     0.880019
  C      6.406010    -0.883192    -0.478406
  H      6.846042    -0.181892    -1.206740
  H      6.873489    -0.657749     0.491703
  H      6.715846    -1.894202    -0.778719
  C     -6.318251     0.501136    -1.238080
  H     -6.564787     0.701828    -2.294017
  H     -6.871137    -0.402856    -0.946157
  H     -6.720083     1.347066    -0.660187
  P     -0.212652    -3.325975    -0.645723
  P      0.744917     3.489697    -0.733644
  O      1.125839    -4.043167    -0.578235
  O     -0.510162     3.241856    -1.629163
  H      1.225111     1.408412    -2.050363
  H     -0.177422     1.719498    -2.286020
58
Deprotonated 4 SCF Done: -2373.59788354 A.U.
  O      0.198819     0.851650    -2.445097
  Ru     0.066583    -0.114249    -0.509245
  O      1.431898     2.534023    -0.925818
  C     -0.436259     2.695343     0.879879
  N     -0.402670     1.351360     1.032227
  C     -0.684971     0.798909     2.246834
  C     -1.074791     1.587767     3.331367
  C     -1.158242     2.967999     3.172231
  C     -0.817192     3.520860     1.944386
  C     -0.495520    -0.646911     2.335090
  C     -0.692130    -1.430578     3.473060
  C     -0.454067    -2.802227     3.402682
  C     -0.039981    -3.366429     2.200548
  C      0.156501    -2.552386     1.082340
  N     -0.063253    -1.224570     1.184524
  O     -0.499874    -4.262041    -0.821710
  N      2.171526    -0.102420    -0.373764
  C      2.800391     0.625956     0.563696
  C      4.180135     0.706567     0.633898
  C      4.968512     0.036821    -0.310429
  C      4.294721    -0.704891    -1.281410
  C      2.906539    -0.760722    -1.283016
  O      0.145248    -1.857073    -1.460483
  N     -2.054840    -0.259476    -0.769544
  C     -2.817431     0.835590    -0.952376
  C     -4.196030     0.747120    -1.104541
  C     -4.837643    -0.494461    -1.069618
  C     -4.021154    -1.615211    -0.884221
  C     -2.648331    -1.469556    -0.744000
  O      0.368031     4.889932    -0.422954
  H     -0.803776     4.596456     1.750125
  H     -1.464203     3.599388     4.011108
  H     -1.295920     1.119415     4.291660
  H      0.113248    -4.441806     2.089595
  H     -0.611711    -3.427312     4.285405
  H     -1.036073    -0.971249     4.400907
  H      2.349940    -1.348988    -2.012803
  H      4.844512    -1.264365    -2.040959
  H      2.163736     1.169814     1.262099
  H     -2.000858    -2.347676    -0.642220
  H     -4.765280     1.667102    -1.259284
  H     -2.278915     1.796365    -1.035199
  H     -4.446538    -2.621302    -0.854829
  H      4.639217     1.314009     1.417076
  C      6.458236     0.141752    -0.291032
  H      6.790903     1.089573    -0.742756
  H      6.854461     0.127135     0.733813
  H      6.934352    -0.670904    -0.854585
  C     -6.313095    -0.625219    -1.262364
  H     -6.554807    -0.797490    -2.323092
  H     -6.725716    -1.475847    -0.703229
  H     -6.849737     0.282816    -0.957437
  P      0.555527    -3.201867    -0.610828
  P      0.164039     3.424744    -0.719680
  O      2.037650    -3.468029    -0.676465
  O     -0.951751     3.026915    -1.732513
  H      0.997206     1.394799    -2.214009
  H     -0.441866     1.640045    -2.368816
58
Deprotonated 5 SCF Done: -2373.49611256 A.U.
  O     -0.186371     0.732928    -2.623943
  Ru     0.118029     0.116486    -0.529738
  O      0.704612     2.140142    -0.666581
  C     -1.239445     2.512272     0.870139
  N     -0.854567     1.243109     1.069678
  C     -1.039150     0.626465     2.255641
  C     -1.733613     1.267782     3.283149
  C     -2.201351     2.562449     3.074671
  C     -1.925990     3.202697     1.869381
  C     -0.408114    -0.681408     2.340648
  C     -0.388279    -1.500968     3.464574
  C      0.270148    -2.728917     3.395923
  C      0.845724    -3.123967     2.197050
  C      0.795427    -2.274877     1.085757
  N      0.219391    -1.064443     1.196630
  O      0.301425    -4.038187    -0.772109
  N      2.252536     0.253343    -0.366680
  C      2.792047     0.885165     0.687315
  C      4.154915     1.083519     0.803530
  C      5.015196     0.641233    -0.214227
  C      4.426696    -0.000221    -1.303650
  C      3.050492    -0.188587    -1.344138
  O      0.451886    -1.576920    -1.401901
  N     -1.973409    -0.489251    -0.785591
  C     -2.963017     0.390743    -1.020653
  C     -4.284094    -0.007493    -1.167253
  C     -4.632715    -1.358464    -1.073661
  C     -3.585006    -2.254445    -0.833393
  C     -2.281932    -1.798533    -0.701426
  O     -0.061580     4.603506    -0.399517
  H     -2.198936     4.244237     1.689427
  H     -2.744352     3.080437     3.868087
  H     -1.885797     0.761911     4.237593
  H      1.309244    -4.104961     2.076882
  H      0.300680    -3.382140     4.270402
  H     -0.887878    -1.180353     4.379503
  H      2.567957    -0.717796    -2.166498
  H      5.035244    -0.382350    -2.124736
  H      2.092538     1.257040     1.439022
  H     -1.463180    -2.510980    -0.560027
  H     -5.041270     0.753844    -1.366468
  H     -2.668035     1.439682    -1.141999
  H     -3.769748    -3.328075    -0.757186
  H      4.547197     1.598616     1.682780
  C      6.486788     0.865914    -0.128356
  H      6.723405     1.939258    -0.175001
  H      6.891563     0.499855     0.825547
  H      7.027749     0.368135    -0.941312
  C     -6.035862    -1.827559    -1.257745
  H     -6.184750    -2.202818    -2.281865
  H     -6.279629    -2.658693    -0.583214
  H     -6.764471    -1.023212    -1.100070
  P      1.210113    -2.847791    -0.623050
  P     -0.515627     3.208521    -0.678379
  O      2.690167    -2.840975    -0.853294
  O     -1.445080     2.853726    -1.845180
  H      0.661163     1.080692    -2.934353
  H     -0.740594     1.581453    -2.504321
57
Deprotonated 6 SCF Done: -2372.76863451 A.U.
  O      0.555429     0.103706    -2.844644
  Ru     0.221446    -0.197164    -0.890687
  O      0.267444     2.040861    -1.116669
  C     -0.861990     2.819988     1.066442
  N     -1.041531     1.494020     1.194677
  C     -0.922010     0.917591     2.394607
  C     -0.801946     1.673080     3.576846
  C     -0.758117     3.063829     3.467592
  C     -0.737287     3.642740     2.195545
  C     -0.789694    -0.543231     2.372024
  C     -1.224476    -1.318495     3.454766
  C     -1.014319    -2.694609     3.449485
  C     -0.355472    -3.246070     2.354352
  C      0.073806    -2.426892     1.302203
  N     -0.163296    -1.088235     1.283151
  O      0.366576    -4.606480    -0.248841
  N      2.227329     0.086058    -0.574691
  C      2.689785     1.113524     0.168485
  C      4.046018     1.359071     0.330331
  C      4.993683     0.546725    -0.312096
  C      4.489516    -0.489743    -1.108775
  C      3.120773    -0.696706    -1.216413
  O      0.472823    -2.236135    -1.278839
  N     -1.806137    -0.452591    -1.159262
  C     -2.605176     0.587436    -1.507269
  C     -3.985403     0.466290    -1.570632
  C     -4.624551    -0.750885    -1.280578
  C     -3.777350    -1.819318    -0.948272
  C     -2.401723    -1.645730    -0.906173
  O      0.411349     4.566054    -0.494813
  H     -0.573535     4.713163     2.036420
  H     -0.666924     3.682450     4.370796
  H     -0.683518     1.176331     4.546167
  H     -0.172949    -4.319152     2.243736
  H     -1.374545    -3.319556     4.276783
  H     -1.749501    -0.824110     4.278281
  H      2.683300    -1.503577    -1.805400
  H      5.169956    -1.163167    -1.640994
  H      1.922446     1.770302     0.587443
  H     -1.719128    -2.475114    -0.696491
  H     -4.563883     1.359334    -1.832511
  H     -2.127206     1.563955    -1.683823
  H     -4.190140    -2.810601    -0.726996
  H      4.361785     2.212304     0.939964
  C      6.463293     0.761810    -0.131989
  H      6.704303     1.821543     0.053691
  H      6.872658     0.195147     0.726063
  H      7.038448     0.439792    -1.015655
  C     -6.113431    -0.886709    -1.280669
  H     -6.583369    -0.328569    -2.109071
  H     -6.429187    -1.939462    -1.368728
  H     -6.579596    -0.498501    -0.353701
  P      0.965696    -3.210108    -0.117800
  P     -0.503618     3.355988    -0.670774
  O      2.450010    -3.072707     0.214677
  O     -1.833004     3.552443    -1.407779
  H      0.522656     1.075656    -2.817888
57
Deprotonated 7 SCF Done: -2372.92974177 A.U.
  O      0.242468     0.135082    -2.765519
  Ru     0.147461    -0.059852    -0.799268
  O      0.212097     2.086724    -1.092714
  C     -0.973476     2.649122     1.126866
  N     -0.742306     1.340497     1.296407
  C     -0.771199     0.790246     2.515399
  C     -1.086984     1.542874     3.654736
  C     -1.370960     2.899847     3.492999
  C     -1.302723     3.462636     2.224987
  C     -0.406683    -0.633385     2.550710
  C     -0.612565    -1.427131     3.684748
  C     -0.251619    -2.772449     3.649597
  C      0.296728    -3.279026     2.480446
  C      0.488942    -2.432389     1.379104
  N      0.135821    -1.132119     1.416434
  O      0.562166    -4.484790    -0.328015
  N      2.189912     0.293642    -0.678545
  C      2.680236     1.317030     0.044219
  C      4.039133     1.583113     0.112730
  C      4.945550     0.789040    -0.605098
  C      4.408698    -0.241369    -1.377600
  C      3.035910    -0.467698    -1.391132
  O      0.394747    -2.060772    -1.172093
  N     -1.925714    -0.490316    -1.016140
  C     -2.790416     0.460105    -1.417469
  C     -4.141754     0.181695    -1.608408
  C     -4.646184    -1.102222    -1.390485
  C     -3.724593    -2.071281    -0.974761
  C     -2.387833    -1.737958    -0.805266
  O      0.100822     4.571935    -0.375547
  H     -1.458366     4.530531     2.050702
  H     -1.613461     3.514346     4.367358
  H     -1.077203     1.089439     4.648895
  H      0.564545    -4.331408     2.355768
  H     -0.421482    -3.412778     4.521999
  H     -1.078560    -0.995647     4.573268
  H      2.576764    -1.269143    -1.968510
  H      5.057569    -0.898306    -1.962639
  H      1.934106     1.946037     0.534954
  H     -1.635146    -2.484622    -0.536699
  H     -4.799259     0.998044    -1.922120
  H     -2.406577     1.491766    -1.540762
  H     -4.040649    -3.101600    -0.786021
  H      4.387444     2.426561     0.715482
  C      6.420086     1.028221    -0.524660
  H      6.664973     2.101220    -0.546401
  H      6.842493     0.630216     0.413325
  H      6.959103     0.540277    -1.349040
  C     -6.086898    -1.437096    -1.616444
  H     -6.243738    -1.895597    -2.607385
  H     -6.462725    -2.159713    -0.876667
  H     -6.726209    -0.543832    -1.574408
  P      1.155371    -3.094260    -0.204179
  P     -0.690825     3.294005    -0.580183
  O      2.661975    -2.892801    -0.151557
  O     -2.060368     3.354744    -1.255494
  H      0.436289     1.087093    -2.808770
57
Deprotonated 8 SCF Done: -2372.95577220 A.U.
  O      0.017264     0.429158    -2.494761
  Ru     0.089182     0.098097    -0.534418
  O      0.433448     2.175903    -0.763882
  C     -1.296528     2.385491     1.030896
  N     -0.816420     1.138462     1.194278
  C     -0.918213     0.519568     2.396072
  C     -1.593109     1.118698     3.461099
  C     -2.150806     2.382843     3.287659
  C     -1.976657     3.027136     2.070805
  C     -0.247929    -0.766638     2.462262
  C     -0.176460    -1.578125     3.594820
  C      0.476370    -2.806072     3.504065
  C      0.997609    -3.201130     2.279347
  C      0.898212    -2.349557     1.173515
  N      0.318653    -1.143027     1.290656
  O      0.642594    -4.218738    -0.672859
  N      2.178946     0.388848    -0.483496
  C      2.755804     1.119176     0.480078
  C      4.110213     1.402892     0.473500
  C      4.910245     0.943824    -0.583917
  C      4.279352     0.207570    -1.584776
  C      2.917590    -0.065825    -1.501360
  O      0.381134    -1.742394    -1.253445
  N     -1.978371    -0.474208    -0.822714
  C     -2.872143     0.364631    -1.367257
  C     -4.172423    -0.045971    -1.649637
  C     -4.579643    -1.354403    -1.382836
  C     -3.620808    -2.209381    -0.826281
  C     -2.340278    -1.743873    -0.568719
  O     -0.208961     4.562408    -0.065842
  H     -2.320026     4.049598     1.898369
  H     -2.683132     2.866672     4.110727
  H     -1.664307     0.599139     4.417650
  H      1.456801    -4.180820     2.131642
  H      0.543772    -3.457324     4.379402
  H     -0.637096    -1.255316     4.529639
  H      2.382286    -0.642319    -2.256070
  H      4.844729    -0.179664    -2.434687
  H      2.091527     1.498894     1.259608
  H     -1.564060    -2.411958    -0.188212
  H     -4.865635     0.676940    -2.086924
  H     -2.530751     1.397768    -1.564386
  H     -3.859796    -3.251786    -0.602008
  H      4.537711     2.002519     1.280487
  C      6.376872     1.225714    -0.619361
  H      6.598595     2.263587    -0.333108
  H      6.919578     0.580154     0.088725
  H      6.804104     1.046285    -1.614186
  C     -5.956822    -1.836261    -1.704380
  H     -5.958794    -2.426896    -2.633863
  H     -6.354285    -2.492940    -0.917666
  H     -6.660083    -1.005791    -1.847452
  P      1.319312    -2.876333    -0.541529
  P     -0.760011     3.234731    -0.519304
  O      2.796540    -2.668671    -0.766584
  O     -1.876167     3.144248    -1.537803
  H      0.276180     1.363329    -2.554016
57
Deprotonated 9 SCF Done: -2372.83156494 A.U.
  O     -0.089206    -0.170483    -2.626761
  Ru    -0.045999    -0.031359    -0.612347
  O      0.342658    -1.929955    -1.019865
  C      1.488794    -2.101156     1.200289
  N      0.751830    -0.988983     1.304710
  C      0.504036    -0.448725     2.521105
  C      1.022418    -1.022198     3.682141
  C      1.799863    -2.173133     3.584569
  C      2.025507    -2.723889     2.331564
  C     -0.321726     0.744700     2.490236
  C     -0.722856     1.459074     3.619054
  C     -1.472036     2.621439     3.458721
  C     -1.785454     3.042112     2.175099
  C     -1.368502     2.276626     1.081219
  N     -0.661420     1.154365     1.244986
  O     -1.212077     4.182418    -0.817947
  N     -2.061090    -0.687198    -0.623779
  C     -2.533911    -1.508095     0.328939
  C     -3.823328    -2.003337     0.295616
  C     -4.679317    -1.652138    -0.762132
  C     -4.160861    -0.804810    -1.740386
  C     -2.855145    -0.337481    -1.646659
  O     -0.561060     1.737095    -1.250338
  N      1.978406     0.620257    -0.786384
  C      2.652892     0.400558    -1.923582
  C      3.966653     0.819602    -2.083951
  C      4.631805     1.473798    -1.047675
  C      3.905280     1.688427     0.134172
  C      2.596734     1.252799     0.224558
  O      1.291493    -4.234304    -0.433002
  H      2.596208    -3.644395     2.194867
  H      2.210225    -2.637566     4.483773
  H      0.811897    -0.570307     4.651791
  H     -2.337798     3.963779     1.982891
  H     -1.788980     3.196790     4.330998
  H     -0.438485     1.111266     4.612461
  H     -2.411460     0.316471    -2.396835
  H     -4.773490    -0.485616    -2.585161
  H     -1.836884    -1.781215     1.125291
  H      2.008163     1.424782     1.129294
  H      4.472796     0.613522    -3.028634
  H      2.090641    -0.096704    -2.713572
  H      4.358680     2.201818     0.984556
  H     -4.160721    -2.671723     1.090318
  C     -6.070576    -2.183599    -0.832293
  H     -6.066421    -3.264834    -1.035871
  H     -6.600056    -2.049288     0.121042
  H     -6.656727    -1.698816    -1.621403
  C      6.038882     1.946732    -1.184669
  H      6.075703     3.043965    -1.259887
  H      6.643021     1.673423    -0.308885
  H      6.524535     1.537823    -2.078273
  P     -1.683145     2.770103    -0.653486
  P      1.646310    -2.779754    -0.495923
  O     -3.069645     2.293550    -1.014451
  O      2.911897    -2.231149    -1.104865
  H     -0.145810    -1.128919    -2.768877
56
Deprotonated 10 SCF Done: -2372.13740972 A.U.
  Ru     0.499979    -0.215357    -1.019912
  O      0.049366    -2.284862    -0.816148
  C     -1.625892    -2.073930     1.196968
  N     -1.103122    -0.847500     1.343974
  C     -1.804429     0.111824     1.974151
  C     -3.073591    -0.141159     2.525241
  C     -3.622994    -1.414272     2.382132
  C     -2.900798    -2.390881     1.692479
  C     -1.176825     1.440130     1.975954
  C     -1.598276     2.500954     2.799877
  C     -0.982734     3.742991     2.659727
  C      0.019055     3.901307     1.701665
  C      0.408666     2.790696     0.932535
  N     -0.171774     1.593757     1.091915
  O      2.980565     2.462179     0.158380
  N     -1.504482     0.150438    -1.488333
  C     -2.360835    -0.880375    -1.740748
  C     -3.732973    -0.704864    -1.788404
  C     -4.312477     0.563984    -1.599500
  C     -3.402340     1.626327    -1.396260
  C     -2.040466     1.391534    -1.358699
  O      0.984553     1.823009    -1.414759
  N      2.412939    -0.634664    -0.307591
  C      3.455032     0.007494    -0.866874
  C      4.768064    -0.272858    -0.502144
  C      5.035207    -1.222571     0.486368
  C      3.930115    -1.882205     1.046852
  C      2.640496    -1.579109     0.626989
  O     -1.506410    -4.294983    -0.334766
  H     -3.288977    -3.395681     1.499937
  H     -4.626270    -1.625512     2.776031
  H     -3.640607     0.662371     3.006596
  H      0.499480     4.862681     1.497733
  H     -1.301293     4.585941     3.288254
  H     -2.394198     2.349237     3.535829
  H     -1.301690     2.188922    -1.229076
  H     -3.764675     2.653325    -1.270519
  H     -1.889162    -1.863734    -1.834813
  H      1.771571    -2.144971     1.004376
  H      5.581412     0.287034    -0.974933
  H      3.194506     0.753822    -1.616437
  H      4.063743    -2.665443     1.800235
  H     -4.364342    -1.584547    -1.958228
  C     -5.789923     0.766089    -1.548092
  H     -6.098820     1.728616    -1.995668
  H     -6.331971    -0.034796    -2.078632
  H     -6.189268     0.773338    -0.513179
  C      6.430590    -1.510084     0.946446
  H      6.652559    -1.033559     1.918556
  H      6.606525    -2.589955     1.087333
  H      7.182327    -1.137264     0.233162
  P      1.641732     2.900118    -0.438573
  P     -0.561599    -3.264700     0.274903
  O      1.514439     4.316641    -0.986563
  O      0.479442    -3.729553     1.300643
  O      1.051436    -0.578147    -2.682429
56
Deprotonated 11 SCF Done: -2372.29590231 A.U.
  Ru     0.385111    -0.202640    -1.133179
  O     -0.238587    -2.210377    -1.119977
  C     -1.509606    -2.231778     1.174231
  N     -0.959301    -1.020986     1.327798
  C     -1.454728    -0.158699     2.221846
  C     -2.561086    -0.476238     3.021856
  C     -3.155490    -1.730027     2.861971
  C     -2.633315    -2.615634     1.928911
  C     -0.776449     1.154086     2.260351
  C     -0.921939     2.057240     3.318895
  C     -0.263948     3.287464     3.238400
  C      0.495563     3.574252     2.115241
  C      0.607018     2.611838     1.092310
  N     -0.016419     1.430907     1.189952
  O      2.992274     2.740386    -0.173931
  N     -1.671779     0.347406    -1.428795
  C     -2.628199    -0.594431    -1.518783
  C     -3.977580    -0.264209    -1.511033
  C     -4.375602     1.073591    -1.412407
  C     -3.359510     2.032822    -1.344893
  C     -2.025823     1.642008    -1.355828
  O      0.866455     1.825955    -1.397375
  N      2.321562    -0.691587    -0.509927
  C      3.345943     0.074571    -0.923003
  C      4.651339    -0.177529    -0.517736
  C      4.926181    -1.243427     0.340085
  C      3.841509    -2.035697     0.736871
  C      2.556237    -1.743935     0.299134
  O     -1.813353    -4.183710    -0.643275
  H     -3.072280    -3.598300     1.735267
  H     -4.037241    -1.995621     3.456980
  H     -2.970761     0.253803     3.725061
  H      0.997392     4.535932     1.979388
  H     -0.362004     4.015393     4.052037
  H     -1.528560     1.799877     4.191124
  H     -1.184385     2.345779    -1.313595
  H     -3.600043     3.097663    -1.279873
  H     -2.268129    -1.630268    -1.566100
  H      1.705746    -2.400074     0.560446
  H      5.443187     0.493531    -0.859518
  H      3.090298     0.913083    -1.569566
  H      3.985352    -2.905606     1.383818
  H     -4.717815    -1.066961    -1.570980
  C     -5.820553     1.454168    -1.348529
  H     -6.441170     0.820114    -1.998320
  H     -6.216309     1.336466    -0.326537
  H     -5.982794     2.502558    -1.635532
  C      6.311493    -1.514431     0.836298
  H      6.482103    -1.042649     1.818164
  H      6.496363    -2.590660     0.968547
  H      7.077228    -1.115706     0.155786
  P      1.513490     2.957704    -0.475801
  P     -0.702440    -3.317678    -0.075770
  O      1.013913     4.332576    -0.886462
  O      0.462970    -3.945648     0.687597
  O      0.797082    -0.430279    -2.830510
56
Deprotonated 12 SCF Done: -2372.31558054 A.U.
  Ru    -0.006913     0.001441    -1.156272
  O     -0.305898    -1.953846    -1.272686
  C     -0.561978    -2.587377     1.275279
  N     -0.226279    -1.298595     1.383017
  C     -0.176270    -0.718394     2.591488
  C     -0.481100    -1.425919     3.759299
  C     -0.845765    -2.768244     3.655191
  C     -0.888581    -3.359579     2.402549
  C      0.209859     0.707158     2.591870
  C      0.526730     1.410878     3.758760
  C      0.889622     2.753763     3.655350
  C      0.918856     3.349338     2.404356
  C      0.580580     2.580796     1.278014
  N      0.246647     1.291529     1.384953
  O      1.937827     3.820356    -0.693239
  N     -2.129712     0.319561    -0.992547
  C     -2.979814    -0.723784    -1.043222
  C     -4.349368    -0.551555    -0.895555
  C     -4.887499     0.723130    -0.694602
  C     -3.980077     1.785825    -0.648093
  C     -2.618921     1.559960    -0.800283
  O      0.289397     1.957433    -1.268866
  N      2.117089    -0.316214    -1.017601
  C      2.965879     0.727436    -1.078171
  C      4.336981     0.556432    -0.942280
  C      4.877554    -0.717048    -0.741812
  C      3.971975    -1.781625    -0.694774
  C      2.609501    -1.556932    -0.834420
  O     -1.945311    -3.819683    -0.681408
  H     -1.174286    -4.405122     2.266046
  H     -1.100167    -3.338462     4.553321
  H     -0.454174    -0.935108     4.733802
  H      1.201964     4.395650     2.268369
  H      1.152760     3.321200     4.552732
  H      0.510102     0.916783     4.731834
  H     -1.907466     2.394719    -0.768795
  H     -4.319712     2.812105    -0.489896
  H     -2.553764    -1.723386    -1.187627
  H      1.899568    -2.393003    -0.803482
  H      4.977392     1.439776    -0.994428
  H      2.538160     1.726088    -1.223718
  H      4.314895    -2.809034    -0.551503
  H     -4.990146    -1.435357    -0.933409
  C     -6.358495     0.944556    -0.563065
  H     -6.806820     1.175506    -1.542202
  H     -6.875229     0.055885    -0.177700
  H     -6.586642     1.792809     0.095938
  C      6.344305    -0.930911    -0.560263
  H      6.602255    -0.976404     0.509453
  H      6.675890    -1.879476    -1.003720
  H      6.935682    -0.116832    -0.998741
  P      0.547395     3.301286    -0.404210
  P     -0.551083    -3.301237    -0.409987
  O     -0.691382     4.168676    -0.472420
  O      0.686854    -4.167907    -0.499159
  O     -0.016341     0.004490    -2.925446
112
Deprotonated Adduct I2M SCF Done: -4744.60659683 A.U.
C        8.247137000      2.494866000      1.470144000
C        7.107662000      1.690137000      1.354328000
N        6.297469000      1.777413000      0.295902000
C        6.583768000      2.577700000     -0.727170000
C        7.723412000      3.397245000     -0.706375000
C        8.542877000      3.366292000      0.418671000
C        6.680595000      0.645860000      2.318960000
N        5.931614000     -0.308850000      1.760746000
C        5.327752000     -1.228227000      2.508644000
C        5.505277000     -1.266706000      3.899944000
C        6.349169000     -0.325983000      4.485984000
C        6.943184000      0.659053000      3.694311000
Ru       3.979793000     -0.404794000     -1.141631000
O        3.551283000     -1.109102000      0.607889000
O        6.213549000      2.644613000     -3.407285000
O        2.897293000     -1.101940000     -2.283860000
O       -3.128067000     -2.111458000     -1.256148000
Ru      -3.907002000     -0.924292000     -0.288523000
O       -3.698140000      0.857245000     -1.008416000
C       -4.734488000      3.014088000      0.047856000
N       -5.598650000      2.105678000      0.479266000
C       -6.860239000      2.413241000      0.781774000
C       -7.312642000      3.736988000      0.717928000
C       -6.406424000      4.717045000      0.300656000
C       -5.107296000      4.363284000     -0.060876000
C       -7.677179000      1.193803000      1.029970000
C       -9.054592000      1.088719000      0.807467000
C       -9.613820000     -0.193573000      0.776338000
C       -8.801451000     -1.309446000      0.952193000
C       -7.441518000     -1.105273000      1.256125000
N       -6.933839000      0.119913000      1.307215000
O       -6.468241000     -3.484526000      0.433683000
N       -2.192142000     -0.780278000      0.941768000
C       -2.319383000     -0.508083000      2.246214000
C       -1.210787000     -0.340503000      3.062356000
C        0.081167000     -0.448351000      2.538736000
C        0.185496000     -0.738035000      1.168991000
C       -0.961309000     -0.880323000      0.408932000
O       -4.778221000     -1.643694000      1.248615000
N       -5.670748000     -1.073049000     -1.514756000
C       -6.405596000      0.017856000     -1.780816000
C       -7.627098000     -0.061353000     -2.430533000
C       -8.122564000     -1.308150000     -2.833387000
C       -7.315403000     -2.420698000     -2.592765000
C       -6.104512000     -2.273279000     -1.926427000
O        5.213714000      0.774804000     -2.002392000
N        2.597616000      1.087397000     -0.606266000
C        2.856137000      1.763471000      0.520142000
C        2.025100000      2.777869000      0.964963000
C        0.879609000      3.118745000      0.239674000
C        0.624551000      2.388066000     -0.930670000
C        1.507019000      1.398615000     -1.325330000
N        5.485075000     -1.849218000     -1.571705000
C        6.761818000     -1.540030000     -1.319720000
C        7.780749000     -2.468294000     -1.485162000
C        7.486076000     -3.757565000     -1.934905000
C        6.145426000     -4.045987000     -2.207649000
C        5.176013000     -3.081044000     -1.991236000
O       -2.355360000      2.060686000      0.904546000
H       -4.394074000      5.097711000     -0.443120000
H       -6.728805000      5.761168000      0.237216000
H       -8.342836000      3.999107000      0.976513000
H       -9.191520000     -2.326216000      0.853861000
H      -10.682266000     -0.314845000      0.568636000
H       -9.665673000      1.972093000      0.599024000
H       -0.915037000     -1.098902000     -0.661113000
H        1.170205000     -0.863343000      0.710218000
H       -3.341408000     -0.431169000      2.621655000
H       -5.463192000     -3.124383000     -1.703998000
H       -8.198353000      0.854097000     -2.604349000
H       -5.975664000      0.959831000     -1.437851000
H        7.555736000      1.447196000      4.141587000
H        6.515428000     -0.329518000      5.567797000
H        4.967707000     -2.013701000      4.489267000
H        8.907501000      2.415088000      2.338479000
H        9.436643000      3.996444000      0.468833000
H        7.951832000      4.020831000     -1.574062000
H        4.114916000     -3.276788000     -2.158570000
H        5.845034000     -5.037010000     -2.554834000
H        6.945178000     -0.519317000     -0.976689000
H        3.765172000      1.474180000      1.055796000
H       -0.281576000      2.592488000     -1.510323000
H        1.353840000      0.812532000     -2.234970000
O        3.094245000     -2.772236000      2.485541000
H       -7.636065000     -3.422144000     -2.887164000
H        8.808664000     -2.177332000     -1.256976000
H        2.281821000      3.309869000      1.884355000
H       -1.364330000     -0.117357000      4.120597000
C        1.302678000     -0.291306000      3.372712000
H        1.062233000     -0.050266000      4.416761000
H        1.912693000     -1.210961000      3.325142000
H        1.949260000      0.503626000      2.968866000
C       -9.474638000     -1.440691000     -3.453662000
H      -10.249024000     -1.519892000     -2.673362000
H       -9.733211000     -0.567852000     -4.068691000
H       -9.556065000     -2.340961000     -4.077154000
C        8.547165000     -4.799764000     -2.075959000
H        8.588319000     -5.432457000     -1.175342000
H        8.352783000     -5.470841000     -2.924017000
H        9.544371000     -4.358653000     -2.206152000
C       -0.057549000      4.178096000      0.696208000
H        0.407056000      4.856252000      1.424849000
H       -0.445694000      4.756901000     -0.152532000
H       -0.937721000      3.690759000      1.148731000
P       -6.229371000     -2.466603000      1.527731000
P       -3.092974000      2.293854000     -0.391819000
P        4.201345000     -2.334657000      1.558162000
P        5.413220000      2.447748000     -2.147030000
O       -6.193694000     -2.798153000      2.991981000
O       -2.517046000      3.077836000     -1.545312000
O        5.028856000     -3.295583000      0.744770000
O        4.151974000      3.188397000     -1.801923000
112
Deprotonated I2M SCF Done: -4744.57716148 A.U.
C       -6.523821000     -1.739053000      1.184524000
C       -5.395582000     -0.940642000      0.984934000
N       -4.412180000     -1.305904000      0.137856000
C       -4.523392000     -2.442672000     -0.561503000
C       -5.634533000     -3.286654000     -0.405051000
C       -6.637575000     -2.938843000      0.482860000
C       -5.199532000      0.349036000      1.643758000
N       -4.079424000      1.004911000      1.287439000
C       -3.776990000      2.173422000      1.866108000
C       -4.621813000      2.754598000      2.822497000
C       -5.791053000      2.100967000      3.180668000
C       -6.084547000      0.873654000      2.590474000
Ru      -2.308714000     -0.041220000     -0.062082000
O       -1.497814000      1.444535000      1.080597000
O       -3.930466000     -3.035626000     -3.106391000
O       -0.654086000     -0.187982000     -0.689254000
O        0.636484000     -0.159190000      0.683492000
Ru       2.281329000     -0.011403000      0.043899000
O        2.586915000     -1.275780000      1.740135000
C        4.599750000     -2.343180000      0.609951000
N        4.443770000     -1.239864000     -0.132071000
C        5.405620000     -0.879194000     -1.005452000
C        6.552210000     -1.653755000     -1.193529000
C        6.710168000     -2.822701000     -0.449209000
C        5.731920000     -3.162457000      0.468499000
C        5.172873000      0.385802000     -1.700720000
C        6.037400000      0.899918000     -2.672296000
C        5.719423000      2.108934000     -3.286472000
C        4.547369000      2.756201000     -2.926008000
C        3.723740000      2.184400000     -1.945970000
N        4.048083000      1.033188000     -1.346290000
O        1.454606000      3.440892000     -2.699748000
N        2.613025000      1.402405000      1.583747000
C        3.783233000      1.503477000      2.222391000
C        3.977056000      2.422837000      3.241515000
C        2.917308000      3.247674000      3.646728000
C        1.700325000      3.104592000      2.981429000
C        1.589038000      2.188719000      1.943712000
O        1.463280000      1.441167000     -1.128987000
N        1.698839000     -1.345988000     -1.542313000
C        1.310952000     -2.590781000     -1.207307000
C        0.538778000     -3.371857000     -2.054865000
C        0.137720000     -2.881074000     -3.300968000
C        0.594631000     -1.601263000     -3.642956000
C        1.350435000     -0.862691000     -2.747435000
O       -2.587070000     -1.320154000     -1.754209000
N       -1.704921000     -1.316221000      1.555544000
C       -1.514715000     -0.796618000      2.779877000
C       -0.728750000     -1.427208000      3.730826000
C       -0.081254000     -2.631620000      3.427497000
C       -0.329008000     -3.173934000      2.161631000
C       -1.130375000     -2.496551000      1.255415000
N       -2.647445000      1.353286000     -1.623039000
C       -3.822460000      1.457629000     -2.250570000
C       -4.024562000      2.378419000     -3.267971000
C       -2.968584000      3.203398000     -3.680274000
C       -1.742351000      3.049871000     -3.033189000
C       -1.623431000      2.133960000     -1.997422000
O        4.050256000     -2.798424000      3.193933000
H        5.809571000     -4.042684000      1.110541000
H        7.601422000     -3.443142000     -0.582263000
H        7.317462000     -1.336433000     -1.903096000
H        4.217266000      3.684663000     -3.396835000
H        6.377842000      2.522865000     -4.056196000
H        6.935924000      0.350461000     -2.956360000
H        0.643833000      2.049919000      1.412712000
H        0.808543000      3.689524000      3.223498000
H        4.569590000      0.813874000      1.903996000
H        1.630836000      0.171734000     -2.954099000
H        0.203021000     -4.351324000     -1.711598000
H        1.628860000     -2.973184000     -0.225554000
H       -6.978832000      0.317608000      2.875265000
H       -6.465246000      2.523472000      3.931801000
H       -4.309396000      3.696673000      3.278184000
H       -7.307983000     -1.416533000      1.870716000
H       -7.514145000     -3.577893000      0.624791000
H       -5.678252000     -4.191371000     -1.015379000
H       -0.671607000      1.991040000     -1.478612000
H       -0.848100000      3.626096000     -3.287856000
H       -4.606933000      0.768181000     -1.926926000
H       -1.959193000      0.181500000      2.971568000
H        0.166533000     -4.094546000      1.850262000
H       -1.337374000     -2.909111000      0.257177000
O       -1.529723000      3.466417000      2.624790000
H        0.314445000     -1.147039000     -4.596659000
H       -5.003131000      2.436474000     -3.751854000
H       -0.583826000     -0.944387000      4.700661000
H        4.952575000      2.481494000      3.731432000
C        3.080172000      4.216542000      4.774316000
H        2.871782000      3.734695000      5.743355000
H        4.103927000      4.613593000      4.830099000
H        2.385434000      5.061558000      4.682802000
C       -0.770711000     -3.652684000     -4.191787000
H       -1.826142000     -3.388973000     -3.989899000
H       -0.575986000     -3.444237000     -5.253954000
H       -0.691002000     -4.733326000     -4.015101000
C       -3.152665000      4.224683000     -4.756662000
H       -2.263149000      4.299874000     -5.397054000
H       -4.021198000      4.005350000     -5.393254000
H       -3.309104000      5.224698000     -4.321916000
C        0.863463000     -3.282197000      4.376147000
H        1.906217000     -2.995907000      4.143313000
H        0.663026000     -2.996430000      5.418664000
H        0.832906000     -4.376822000      4.290271000
P        2.103214000      2.895649000     -1.446430000
P        3.308720000     -2.677000000      1.873770000
P       -2.157977000      2.894075000      1.373277000
P       -3.205130000     -2.777885000     -1.796479000
O        2.401870000      3.749313000     -0.236632000
O        2.526511000     -3.877613000      1.358503000
O       -2.457538000      3.729570000      0.150802000
O       -2.342147000     -3.884185000     -1.208738000
112
Deprotonated 13 SCF Done: -4744.61068782 A.U.
  C     -6.332222    -2.062636     0.861004
  C     -5.233133    -1.204989     0.803950
  N     -4.198766    -1.434180    -0.043708
  C     -4.243654    -2.485528    -0.883410
  C     -5.338942    -3.357130    -0.885851
  C     -6.382851    -3.160515     0.005554
  C     -5.116171     0.018631     1.574899
  N     -4.038037     0.771758     1.247965
  C     -3.823368     1.946458     1.868381
  C     -4.699371     2.410432     2.852585
  C     -5.804790     1.646417     3.206257
  C     -6.016486     0.432047     2.559335
  Ru    -2.430794    -0.074269     0.006645
  O     -1.535551     1.435378     0.948569
  O     -3.260095    -2.890108    -3.392534
  O     -0.436843    -0.350342    -0.514691
  O      0.419603    -0.110940     0.476946
  Ru     2.270235     0.061502    -0.078379
  O      2.363226    -1.180032     1.658446
  C      4.516306    -2.198649     0.762629
  N      4.379313    -1.117481    -0.019199
  C      5.410004    -0.706266    -0.783213
  C      6.611631    -1.416958    -0.839765
  C      6.747104    -2.573488    -0.072659
  C      5.698050    -2.955641     0.747006
  C      5.172489     0.543032    -1.498044
  C      6.095369     1.104430    -2.385670
  C      5.778000     2.292626    -3.036626
  C      4.541084     2.871655    -2.793613
  C      3.658509     2.265244    -1.892421
  N      3.980501     1.129143    -1.249393
  O      1.424409     3.401987    -2.901899
  N      2.481623     1.442250     1.501816
  C      3.593489     1.469524     2.247713
  C      3.713565     2.292875     3.356004
  C      2.634331     3.100574     3.741962
  C      1.475612     3.033163     2.969409
  C      1.441503     2.210654     1.849510
  O      1.385756     1.395688    -1.330918
  N      1.821437    -1.349231    -1.639080
  C      1.508613    -2.611373    -1.292790
  C      0.884756    -3.481571    -2.173683
  C      0.549689    -3.065060    -3.464578
  C      0.927790    -1.763178    -3.815386
  C      1.544046    -0.937821    -2.887500
  O     -2.287111    -1.164525    -1.767383
  N     -1.753545    -1.276702     1.659507
  C     -1.532622    -0.689906     2.848309
  C     -0.752924    -1.282526     3.828336
  C     -0.136088    -2.516762     3.591383
  C     -0.394770    -3.117039     2.353431
  C     -1.192595    -2.477285     1.417559
  N     -2.775144     1.333097    -1.544661
  C     -3.983506     1.683956    -1.988977
  C     -4.153409     2.670961    -2.948011
  C     -3.035012     3.331809    -3.470857
  C     -1.779616     2.928661    -3.012227
  C     -1.687959     1.930792    -2.052026
  O      3.808535    -2.530447     3.307937
  H      5.759357    -3.821101     1.410666
  H      7.677642    -3.148254    -0.104719
  H      7.432929    -1.060599    -1.463250
  H      4.204035     3.777909    -3.301799
  H      6.483961     2.740580    -3.742236
  H      7.043824     0.599799    -2.574514
  H      0.541228     2.126293     1.241368
  H      0.566487     3.594734     3.200358
  H      4.395384     0.790194     1.947301
  H      1.770033     0.106292    -3.111783
  H      0.601783    -4.472868    -1.817975
  H      1.743426    -2.935713    -0.268652
  H     -6.862725    -0.204375     2.822039
  H     -6.491120     1.978041     3.990450
  H     -4.461926     3.358992     3.339105
  H     -7.148736    -1.851387     1.553134
  H     -7.240898    -3.838151     0.029414
  H     -5.333163    -4.175774    -1.609112
  H     -0.713501     1.598512    -1.676682
  H     -0.839853     3.382156    -3.346692
  H     -4.836906     1.156272    -1.552285
  H     -1.944103     0.311990     2.990574
  H      0.099304    -4.050163     2.078736
  H     -1.373070    -2.921917     0.427233
  O     -1.651378     3.369356     2.602745
  H      0.694741    -1.363728    -4.805767
  H     -5.163281     2.931932    -3.275887
  H     -0.587863    -0.747776     4.767155
  H      4.640448     2.278492     3.935482
  C      2.728590     4.009006     4.926335
  H      3.431676     3.631150     5.682502
  H      3.082502     5.009511     4.628781
  H      1.749770     4.151469     5.403978
  C     -0.251899    -3.925413    -4.377931
  H     -1.327155    -3.738279    -4.193811
  H     -0.051557    -3.705737    -5.436657
  H     -0.074496    -4.993905    -4.193476
  C     -3.178305     4.451494    -4.450358
  H     -4.146877     4.429263    -4.969737
  H     -3.103428     5.423046    -3.936828
  H     -2.378292     4.435593    -5.202917
  C      0.804133    -3.131879     4.566607
  H      1.849967    -2.894393     4.285833
  H      0.636921    -2.764791     5.589212
  H      0.732592    -4.228319     4.560915
  P      1.960575     2.892745    -1.580769
  P      3.144889    -2.529179     1.938154
  P     -2.298396     2.830881     1.350230
  P     -2.778625    -2.676493    -1.973156
  O      2.061707     3.760878    -0.349931
  O      2.447151    -3.798162     1.467232
  O     -2.723712     3.696624     0.193257
  O     -1.952279    -3.751616    -1.291296
57
Deprotonated 14 SCF Done: -2447.42015586 A.U.
  O      0.970788    -0.398382    -3.524543
  O     -0.070581    -0.074790    -2.917704
  Ru    -0.006340    -0.011976    -0.823748
  O      0.272902    -1.931043    -1.103928
  C      0.519727    -2.540680     1.421712
  N      0.191727    -1.248566     1.501687
  C      0.127705    -0.638242     2.695879
  C      0.413989    -1.323358     3.880913
  C      0.772951    -2.669329     3.808925
  C      0.827612    -3.287894     2.570026
  C     -0.252660     0.784138     2.654921
  C     -0.571957     1.524286     3.797125
  C     -0.932130     2.863628     3.651382
  C     -0.954124     3.421684     2.382974
  C     -0.612102     2.622003     1.280228
  N     -0.284146     1.335956     1.430906
  O      0.693584     4.162018    -0.473957
  N     -2.140962    -0.312295    -0.853083
  C     -2.658672    -1.543142    -0.671785
  C     -4.028763    -1.769067    -0.683269
  C     -4.923022    -0.714177    -0.886931
  C     -4.358959     0.550902    -1.078590
  C     -2.981521     0.721102    -1.059331
  O     -0.263257     1.897092    -1.205478
  N      2.125980     0.291877    -0.773083
  C      2.971433    -0.746549    -0.922143
  C      4.348691    -0.579553    -0.883631
  C      4.906691     0.688932    -0.698844
  C      4.007487     1.749356    -0.553068
  C      2.637930     1.525020    -0.593426
  O     -0.736532    -4.149103    -0.311609
  H      1.106868    -4.338057     2.458978
  H      1.012631    -3.221741     4.721888
  H      0.375420    -0.811574     4.843959
  H     -1.231158     4.464552     2.213481
  H     -1.197557     3.458539     4.529776
  H     -0.557737     1.058432     4.783900
  H     -2.541776     1.715160    -1.201216
  H     -4.987051     1.428374    -1.249799
  H     -1.961696    -2.378602    -0.531050
  H      1.936680     2.362869    -0.498532
  H      4.981859    -1.462590    -0.997307
  H      2.533659    -1.741017    -1.060853
  H      4.361391     2.772857    -0.407827
  H     -4.386326    -2.791366    -0.538552
  C     -6.401956    -0.922877    -0.877414
  H     -6.672477    -1.944091    -1.176744
  H     -6.814974    -0.766357     0.131650
  H     -6.918600    -0.218330    -1.542782
  C      6.384360     0.906182    -0.688695
  H      6.751673     1.146014    -1.699157
  H      6.669947     1.746626    -0.041939
  H      6.928819     0.012356    -0.356618
  P     -0.546675     3.300286    -0.423435
  P      0.512036    -3.299702    -0.248269
  O     -1.928435     3.802321    -0.764333
  O      1.899592    -3.830221    -0.509388
59
Deprotonated Adduct WNA SCF Done: -2448.69613792 A.U.
O        1.965412000     -3.074436000     -2.483485000
O        0.076652000     -0.260533000     -2.806041000
Ru      -0.020463000     -0.019485000     -1.053657000
O        0.212826000      1.907400000     -1.393521000
C        0.446350000      2.785252000      1.082478000
N        0.093363000      1.518093000      1.316921000
C        0.052188000      1.060152000      2.578320000
C        0.377930000      1.872665000      3.668817000
C        0.765429000      3.191020000      3.431421000
C        0.804641000      3.655338000      2.125864000
C       -0.334722000     -0.355441000      2.728833000
C       -0.735778000     -0.914738000      3.947279000
C       -1.085845000     -2.264137000      3.979992000
C       -1.023366000     -3.008618000      2.810652000
C       -0.604734000     -2.377412000      1.628280000
N       -0.282670000     -1.081505000      1.604901000
O       -1.857799000     -3.875071000     -0.221404000
N        2.089883000     -0.204768000     -0.783130000
C        2.613145000     -1.320738000     -0.246923000
C        3.980129000     -1.451715000     -0.041457000
C        4.851817000     -0.424191000     -0.405398000
C        4.278988000      0.718699000     -0.975941000
C        2.907291000      0.799635000     -1.154778000
O       -0.284606000     -1.988083000     -0.957111000
N       -2.166038000      0.223018000     -1.031568000
C       -2.709830000      1.453650000     -0.967182000
C       -4.085143000      1.636440000     -0.912908000
C       -4.950339000      0.538475000     -0.925637000
C       -4.356652000     -0.725460000     -1.001512000
C       -2.976231000     -0.852862000     -1.054243000
O        1.773291000      3.893147000     -0.991433000
H        1.111900000      4.675076000      1.883261000
H        1.043078000      3.840514000      4.266502000
H        0.358508000      1.473553000      4.684710000
H       -1.302246000     -4.064240000      2.782210000
H       -1.417126000     -2.721291000      4.916884000
H       -0.797692000     -0.302340000      4.848925000
H        2.439250000      1.692515000     -1.578959000
H        4.896167000      1.564007000     -1.287845000
H        1.929202000     -2.134807000      0.009656000
H       -2.505433000     -1.839585000     -1.102313000
H       -4.470198000      2.657710000     -0.865689000
H       -2.032471000      2.317098000     -0.966794000
H       -4.963025000     -1.633789000     -1.020103000
H        4.354427000     -2.384307000      0.385886000
C        6.324327000     -0.528609000     -0.180067000
H        6.609821000     -0.054219000      0.772040000
H        6.657321000     -1.573365000     -0.131882000
H        6.893837000     -0.019264000     -0.968851000
C       -6.431623000      0.704371000     -0.838000000
H       -6.761295000      1.666874000     -1.250471000
H       -6.964854000     -0.099585000     -1.362146000
H       -6.765472000      0.675317000      0.211069000
P       -0.504699000     -3.252858000      0.022949000
P        0.407078000      3.342837000     -0.660608000
O        0.786614000     -4.056171000      0.012579000
O       -0.872154000      4.134150000     -0.829031000
H        1.621217000     -3.543905000     -1.698928000
H        1.238283000     -2.462029000     -2.662994000
59
Deprotonated WNA - H2O (28.8kcal/mol) SCF Done: -2448.63968090 A.U.
C        3.327984000      0.112589000     -0.975785000
N        2.283747000      0.497621000     -0.224340000
C        2.500193000      1.207219000      0.894240000
C        3.777326000      1.559306000      1.299942000
C        4.882730000      1.197219000      0.518021000
C        4.628556000      0.472208000     -0.647759000
Ru       0.336462000      0.025906000     -0.812638000
O        0.557481000      0.623361000     -2.487222000
O        1.388090000      2.259794000     -2.722426000
N       -1.698925000     -0.490061000     -1.263568000
C       -2.625503000      0.467977000     -1.431469000
C       -3.975364000      0.159566000     -1.554412000
C       -4.402616000     -1.171039000     -1.517611000
C       -3.410575000     -2.148541000     -1.374723000
C       -2.078886000     -1.778887000     -1.255507000
O        0.812138000     -1.817668000     -1.481655000
C        0.701499000     -2.622386000      0.961198000
C        0.575802000     -3.647296000      1.911661000
C       -0.225007000     -3.450204000      3.023181000
C       -0.913544000     -2.244317000      3.147201000
C       -0.767696000     -1.267716000      2.159398000
C       -1.508171000      0.004634000      2.208760000
C       -2.605790000      0.231590000      3.046582000
C       -3.230490000      1.478230000      2.999804000
C       -2.751861000      2.447136000      2.129453000
C       -1.654178000      2.141027000      1.308737000
N       -1.065030000      0.943338000      1.364521000
O        0.152871000      2.295794000     -0.492190000
H       -0.334501000     -4.226644000      3.785734000
H        1.103146000     -4.585387000      1.724501000
H       -4.094351000      1.680811000      3.639068000
H       -3.212613000      3.435088000      2.058417000
H        3.089764000     -0.480436000     -1.859156000
H        5.446169000      0.150518000     -1.295845000
H        3.904673000      2.139308000      2.216442000
H        1.606425000      1.510327000      1.445351000
H       -1.267509000     -2.508413000     -1.174886000
H       -3.669154000     -3.210147000     -1.361488000
H       -4.688103000      0.978120000     -1.679748000
H       -2.290459000      1.516627000     -1.444965000
H        0.614453000      2.564248000     -1.346615000
H        2.276094000      1.896086000     -2.593376000
H       -2.981100000     -0.551531000      3.707543000
H       -1.558397000     -2.058708000      4.007442000
N        0.049790000     -1.453540000      1.097850000
C       -5.848506000     -1.535310000     -1.607658000
H       -6.292894000     -1.630526000     -0.604401000
H       -6.430216000     -0.773530000     -2.142790000
H       -5.996039000     -2.500347000     -2.110935000
C        6.273708000      1.548230000      0.932885000
H        6.692450000      0.769197000      1.589380000
H        6.949067000      1.634203000      0.071622000
H        6.308635000      2.490892000      1.495470000
P        1.673049000     -2.865317000     -0.582215000
P       -1.019148000      3.355610000      0.092847000
O        1.377665000     -4.269856000     -1.040366000
O        3.077013000     -2.380508000     -0.278240000
O       -2.102698000      3.534089000     -0.943064000
O       -0.361699000      4.482127000      0.831634000
62
Deprotonated WNA - H2O (30.8kcal/mol) SCF Done: -2525.01852419 A.U.
C        2.797889000     -0.969583000     -0.973974000
N        2.053043000     -0.293708000     -0.084869000
C        2.651082000      0.319406000      0.949788000
C        4.020106000      0.263846000      1.142810000
C        4.823552000     -0.438998000      0.232892000
C        4.179228000     -1.054287000     -0.839983000
Ru      -0.024678000     -0.141474000     -0.453488000
O        0.252750000      1.000296000     -1.745007000
O        1.800222000      0.413400000     -3.307022000
N       -2.116694000     -0.133836000     -0.911355000
C       -2.723908000      1.042550000     -1.150293000
C       -4.081638000      1.101623000     -1.440161000
C       -4.847963000     -0.067348000     -1.495316000
C       -4.178229000     -1.274813000     -1.263687000
C       -2.818813000     -1.277470000     -0.984156000
O        0.003586000     -1.881291000     -1.398080000
C       -0.285657000     -2.808299000      1.026770000
C       -0.616261000     -3.693343000      2.059621000
C       -1.080830000     -3.185883000      3.266667000
C       -1.226327000     -1.807303000      3.431222000
C       -0.892613000     -0.965865000      2.367318000
C       -0.981656000      0.496288000      2.380647000
C       -1.491862000      1.181731000      3.481987000
C       -1.525561000      2.570712000      3.469722000
C       -1.009365000      3.230293000      2.367264000
C       -0.499084000      2.511839000      1.273060000
N       -0.519542000      1.156615000      1.273887000
O        1.673260000      2.920767000     -0.132736000
H       -1.343564000     -3.858496000      4.087668000
H       -0.515630000     -4.765937000      1.882128000
H       -1.934662000      3.122791000      4.320033000
H       -0.953587000      4.317911000      2.283499000
H        2.263736000     -1.423770000     -1.805824000
H        4.743232000     -1.614449000     -1.587986000
H        4.461759000      0.790792000      1.991305000
H        2.006728000      0.892817000      1.617425000
H       -2.261040000     -2.211052000     -0.848962000
H       -4.709901000     -2.228167000     -1.309426000
H       -4.536384000      2.077398000     -1.627209000
H       -2.074566000      1.939234000     -1.137901000
H        2.169101000      2.615440000     -1.067484000
H        1.066147000      0.854460000     -3.750140000
H       -1.861335000      0.619290000      4.339806000
H       -1.594924000     -1.398615000      4.372575000
N       -0.431324000     -1.486098000      1.214607000
C       -6.304001000     -0.035681000     -1.827410000
H       -6.462041000     -0.193141000     -2.905834000
H       -6.859924000     -0.828478000     -1.309117000
H       -6.761328000      0.929989000     -1.575709000
C        6.301646000     -0.537168000      0.422004000
H        6.720948000      0.382821000      0.851477000
H        6.552154000     -1.355087000      1.115637000
H        6.821645000     -0.746806000     -0.521423000
P        0.300614000     -3.316738000     -0.650161000
P        0.218200000      3.555607000     -0.102435000
O       -0.713542000     -4.324173000     -1.128448000
O        1.777406000     -3.591733000     -0.518173000
O       -0.644893000      3.237327000     -1.327765000
O        0.183332000      4.953782000      0.461058000
H        2.381425000      1.333769000     -2.722601000
O        2.935136000      2.186722000     -2.101830000
H        3.690792000      1.754029000     -1.692134000
57
Deprotonated 15 SCF Done: -2293.73056101 A.U.
O        0.970788000     -0.398382000     -3.524543000
O       -0.070581000     -0.074790000     -2.917704000
Ru      -0.006340000     -0.011976000     -0.823748000
O        0.272902000     -1.931043000     -1.103928000
C        0.519727000     -2.540680000      1.421712000
N        0.191727000     -1.248566000      1.501687000
C        0.127705000     -0.638242000      2.695879000
C        0.413989000     -1.323358000      3.880913000
C        0.772951000     -2.669329000      3.808925000
C        0.827612000     -3.287894000      2.570026000
C       -0.252660000      0.784138000      2.654921000
C       -0.571957000      1.524286000      3.797125000
C       -0.932130000      2.863628000      3.651382000
C       -0.954124000      3.421684000      2.382974000
C       -0.612102000      2.622003000      1.280228000
N       -0.284146000      1.335956000      1.430906000
O        0.693584000      4.162018000     -0.473957000
N       -2.140962000     -0.312295000     -0.853083000
C       -2.658672000     -1.543142000     -0.671785000
C       -4.028763000     -1.769067000     -0.683269000
C       -4.923022000     -0.714177000     -0.886931000
C       -4.358959000      0.550902000     -1.078590000
C       -2.981521000      0.721102000     -1.059331000
O       -0.263257000      1.897092000     -1.205478000
N        2.125980000      0.291877000     -0.773083000
C        2.971433000     -0.746549000     -0.922143000
C        4.348691000     -0.579553000     -0.883631000
C        4.906691000      0.688932000     -0.698844000
C        4.007487000      1.749356000     -0.553068000
C        2.637930000      1.525020000     -0.593426000
O       -0.736532000     -4.149103000     -0.311609000
H        1.106868000     -4.338057000      2.458978000
H        1.012631000     -3.221741000      4.721888000
H        0.375420000     -0.811574000      4.843959000
H       -1.231158000      4.464552000      2.213481000
H       -1.197557000      3.458539000      4.529776000
H       -0.557737000      1.058432000      4.783900000
H       -2.541776000      1.715160000     -1.201216000
H       -4.987051000      1.428374000     -1.249799000
H       -1.961696000     -2.378602000     -0.531050000
H        1.936680000      2.362869000     -0.498532000
H        4.981859000     -1.462590000     -0.997307000
H        2.533659000     -1.741017000     -1.060853000
H        4.361391000      2.772857000     -0.407827000
H       -4.386326000     -2.791366000     -0.538552000
C       -6.401956000     -0.922877000     -0.877414000
H       -6.672477000     -1.944091000     -1.176744000
H       -6.814974000     -0.766357000      0.131650000
H       -6.918600000     -0.218330000     -1.542782000
C        6.384360000      0.906182000     -0.688695000
H        6.751673000      1.146014000     -1.699157000
H        6.669947000      1.746626000     -0.041939000
H        6.928819000      0.012356000     -0.356618000
P       -0.546675000      3.300286000     -0.423435000
P        0.512036000     -3.299702000     -0.248269000
O       -1.928435000      3.802321000     -0.764333000
O        1.899592000     -3.830221000     -0.509388000
1
---CAN structural analysis---
25      -0.146992424     -1.477413832      0.501829882
     25
[1]
  Ce      0.00000        0.00000        0.00000
  O       2.30168        0.00000        0.00000
  N       3.60423        0.00000        0.00000
  O       4.17409        1.08161        0.00000
  O       4.17409       -1.08161        0.00000
  O       0.00000        0.00000        4.18574
  N       0.00000        0.00000        2.97413
  O       0.00000        1.07305        2.29750
  O       0.00000       -1.07305        2.29750
  O       0.00000        1.07305       -2.29750
  N       0.00000        0.00000       -2.97413
  O       0.00000        0.00000       -4.18574
  O       0.00000       -1.07305       -2.29750
  O       1.06921       -2.35110        0.00000
  N       0.00000       -3.02420        0.00000
  O      -1.06921       -2.35110        0.00000
  O       0.00000       -4.24113        0.00000
  O      -2.30168        0.00000        0.00000
  N      -3.60423        0.00000        0.00000
  O      -4.17409       -1.08161        0.00000
  O      -4.17409        1.08161        0.00000
  O       0.00000        4.24113        0.00000
  N       0.00000        3.02420        0.00000
  O      -1.06921        2.35110        0.00000
  O       1.06921        2.35110        0.00000
     21
[2]
  Ce     -0.00531       -0.00007       -0.12316
  O       2.12325       -0.00244       -0.71208
  N       3.46170       -0.00321       -0.66654
  O       3.97164       -0.00400        0.43015
  O       4.02598       -0.00308       -1.73797
  O      -0.01204       -4.06673       -0.81593
  N      -0.00982       -2.88256       -0.61057
  O       0.02207       -2.39078        0.56579
  O      -0.04030       -2.02416       -1.55248
  O       0.03087        2.38994        0.56741
  N      -0.00046        2.88271       -0.60859
  O       0.00109        4.06703       -0.81303
  O      -0.03511        2.02512       -1.55105
  O      -2.15278        0.00240       -0.62467
  N      -3.49141        0.00439       -0.60957
  O      -4.03255        0.00797       -1.69284
  O      -4.02495        0.00241        0.47590
  O       0.07112       -0.00147        3.96438
  N       0.05201       -0.00114        2.76414
  O      -1.03529        0.00120        2.09467
  O       1.11499       -0.00309        2.05936
     24
[3]
  Ce      0.00000        0.00000        0.14680
  O       0.00000        2.18860       -0.53216
  N       0.00000        3.07100       -1.50200
  O       0.00000        4.24073       -1.19618
  O       0.00000        2.65483       -2.66153
  O       4.17011        0.00000        0.21440
  N       2.96646        0.00000        0.20329
  O       2.26942        0.00000        1.26480
  O       2.29024        0.00000       -0.87737
  O      -2.26942        0.00000        1.26480
  N      -2.96646        0.00000        0.20329
  O      -4.17011        0.00000        0.21440
  O      -2.29024        0.00000       -0.87737
  O       0.00000       -2.18860       -0.53216
  N       0.00000       -3.07100       -1.50200
  O       0.00000       -2.65483       -2.66153
  O       0.00000       -4.24073       -1.19618
  O       0.00000        0.00000        4.27495
  N       0.00000        0.00000        3.07105
  O       0.00000       -1.07508        2.39087
  O       0.00000        1.07508        2.39087
  O       0.00000        0.00000       -2.26500
  H       0.00000        0.82813       -2.77737
  H       0.00000       -0.82813       -2.77737
     20
[4]
  Ce      0.04554       -0.00119        0.02410
  O      -1.98226        0.00837        0.95127
  N      -3.31396        0.01181        0.90605
  O      -3.81856        0.01174       -0.21599
  O      -3.90228        0.01477        1.94718
  O       1.07127       -3.60371       -1.55195
  N       0.77268       -2.53341       -1.12442
  O       0.96686       -1.44011       -1.74516
  O       0.20959       -2.38503        0.03206
  O       0.97934        1.42060       -1.75323
  N       0.79019        2.51884       -1.13971
  O       1.09554        3.58476       -1.57336
  O       0.22401        2.38083        0.01655
  O       2.41315       -0.00288        0.61099
  N       2.24060        0.00425        1.88194
  O       1.00551        0.00858        2.23621
  O       3.13824        0.00670        2.66285
  O      -1.63800        0.00202       -1.73451
  H      -1.58772       -0.00019       -2.69635
  H      -2.57935        0.00569       -1.43158
     23
[5]
  Ce      0.04063        0.20389       -0.08020
  O       1.93187       -0.65689        0.80762
  N       3.23530       -0.89787        0.80769
  O       3.86933       -0.50357       -0.17010
  O       3.69033       -1.47987        1.75286
  O      -0.09522        4.27512       -0.32470
  N      -0.08801        3.08392       -0.26003
  O      -0.38849        2.32955       -1.24510
  O       0.22796        2.44998        0.81180
  O      -0.03023       -1.38514       -1.87744
  N      -0.46011       -2.41106       -1.22121
  O      -0.64647       -3.46721       -1.74189
  O      -0.65672       -2.18759        0.01605
  O      -2.19947        0.27249        0.05025
  N      -3.25324       -0.36081        0.56331
  O      -3.14086       -0.76157        1.71952
  O      -4.22050       -0.47669       -0.13420
  O      -0.54336       -0.32469        2.23454
  H      -0.05818       -1.03088        2.67983
  H      -1.50695       -0.54719        2.28021
  O       1.98517        0.91958       -1.41108
  H       2.07624        1.36744       -2.25853
  H       2.82817        0.45790       -1.18308
     19
[6]
  Ce     -0.00027       -0.39952        0.00008
  O       0.00129        1.62278       -0.00232
  N       0.00259        3.14579       -0.00102
  O       0.29737        3.58741       -1.05228
  O      -0.29153        3.58605        1.05104
  O      -4.07008       -0.58470       -0.05056
  N      -2.88741       -0.57241       -0.03538
  O      -2.16090       -0.56485       -1.09838
  O      -2.18731       -0.57296        1.04473
  O       2.18612       -0.57722       -1.04476
  N       2.88649       -0.57590        0.03517
  O       4.06912       -0.58898        0.05006
  O       2.16021       -0.56659        1.09837
  O      -0.02651       -1.64122        2.13403
  H      -0.81642       -1.80454        2.67069
  H       0.74946       -1.80302        2.69106
  O       0.02356       -1.64748       -2.13036
  H      -0.75282       -1.80797       -2.68721
  H       0.81313       -1.81275       -2.66692
     22
[7]
  Ce     -0.19957        0.20791        0.00985
  O       1.28827       -1.29727       -0.47955
  N       2.05383       -2.39892       -0.22258
  O       2.81858       -2.71996       -1.07439
  O       1.85681       -2.92419        0.85916
  O       2.82011        2.86072        0.50977
  N       1.92054        2.10800        0.34951
  O       1.31908        1.94201       -0.77516
  O       1.43739        1.37159        1.29200
  O      -2.14258       -0.88049       -0.92686
  N      -2.95759       -0.63821        0.04184
  O      -4.07473       -1.03123        0.06478
  O      -2.43451        0.07305        0.97661
  O      -0.15375       -1.40802        1.81201
  H       0.55446       -2.09276        1.74571
  H      -0.69853       -1.58856        2.58900
  O      -0.34452        0.51284       -2.43739
  H      -0.93961       -0.00046       -3.00263
  H       0.38875        0.81349       -2.99350
  O      -1.34343        2.43086        0.12527
  H      -1.03238        3.27615       -0.22770
  H      -2.18861        2.59801        0.56651
     18
[8]
  Ce     -0.00290        0.01662       -0.12865
  O      -3.96982       -0.02923        0.41329
  N      -2.81247       -0.01747        0.24055
  O      -2.14269       -0.96352       -0.34376
  O      -2.02221        0.95109        0.60934
  O       2.05929       -1.05718        0.26080
  N       2.80901        0.00544        0.22924
  O       3.96682        0.00819        0.39984
  O       2.09866        1.06519       -0.02054
  O      -0.06221        2.15004       -1.26817
  H      -0.83135        2.72345       -1.43495
  H       0.72025        2.67646       -1.51322
  O       0.03288       -0.34805        2.26537
  H      -0.56494        0.04306        2.92714
  H       0.64737       -0.91464        2.76492
  O       0.05389       -1.86304       -1.64758
  H       0.82655       -2.40307       -1.89115
  H      -0.72208       -2.31314       -2.02790
     21
[9]
  Ce      0.00000        0.00000        0.00000
  O       0.00000        0.00000        4.03361
  N       0.00000        0.00000        2.86011
  O      -0.54895        0.91876        2.12859
  O       0.54895       -0.91876        2.12859
  O       0.54895        0.91876       -2.12859
  N       0.00000        0.00000       -2.86011
  O       0.00000        0.00000       -4.03361
  O      -0.54895       -0.91876       -2.12859
  O       0.00000       -2.44427        0.00000
  H       0.11909       -3.02315        0.77143
  H      -0.11909       -3.02315       -0.77143
  O       0.00000        2.44427        0.00000
  H      -0.11909        3.02315        0.77143
  H       0.11909        3.02315       -0.77143
  O      -2.44416        0.00000        0.00000
  H      -3.02989        0.37184        0.68104
  H      -3.02989       -0.37184       -0.68104
  O       2.44416        0.00000        0.00000
  H       3.02989        0.37184       -0.68104
  H       3.02989       -0.37184        0.68104
     17
[10]
  Ce      0.07066        0.00488        0.00046
  O       0.86207       -1.45607       -1.78520
  N       1.65715       -2.13506       -1.05288
  O       1.67760       -1.74588        0.18293
  O       2.32197       -3.03591       -1.44850
  O      -2.76837       -1.91345        2.15291
  N      -1.91320       -1.36141        1.54102
  O      -1.08987       -0.53038        2.05881
  O      -1.72665       -1.54983        0.27570
  O       1.23199        1.22100        1.77374
  N       1.93960        1.93767        0.99053
  O       2.72293        2.75129        1.35700
  O       1.72337        1.69669       -0.26557
  O      -1.65882        1.64001       -0.20056
  N      -1.82809        1.54856       -1.47971
  O      -1.04659        0.70377       -2.03712
  O      -2.63546        2.19234       -2.06653
     16
[11]
  Ce      0.17471       -0.00254       -0.13365
  O      -1.87902        0.12537       -0.56321
  N      -3.24517        0.36824       -0.25556
  O      -3.43350        0.62710        0.90891
  O      -3.99003        0.28325       -1.16578
  O       2.87311        2.96511       -0.12588
  N       2.07430        2.10092       -0.12644
  O       1.94285        1.23770        0.83173
  O       1.22381        1.89760       -1.07890
  O       1.10500       -1.94443       -1.07532
  N       1.11048       -2.67145       -0.00071
  O       1.51078       -3.77691        0.04195
  O       0.62386       -2.03270        1.01139
  O      -0.88464        0.62782        1.92671
  H      -0.58137        0.80174        2.82984
  H      -1.86661        0.68262        1.90794
     15
[12]
  Ce      0.00000        0.00000        0.00000
  O       0.00000        0.00000       -3.97107
  N       0.00000        0.00000       -2.80460
  O      -1.07211       -0.00018       -2.05899
  O       1.07211        0.00018       -2.05899
  O      -1.07211        0.00018        2.05899
  N       0.00000        0.00000        2.80460
  O       0.00000        0.00000        3.97107
  O       1.07211       -0.00018        2.05899
  O       0.00000        2.42805        0.00000
  H       0.00020        3.02558       -0.77111
  H      -0.00020        3.02558        0.77111
  O       0.00000       -2.42805        0.00000
  H       0.00020       -3.02558        0.77111
  H      -0.00020       -3.02558       -0.77111
     13
[13]
  Ce      0.17647        0.00003        0.00013
  O      -1.75099        0.00023        0.00035
  N      -3.58799        0.00170       -0.00010
  O      -3.92179        0.00194       -1.10344
  O      -3.92232        0.00195        1.10308
  O       2.04447       -3.55977       -0.00033
  N       1.50863       -2.51027       -0.00009
  O       1.17847       -1.86773       -1.07289
  O       1.17876       -1.86802        1.07289
  O       1.18075        1.86619       -1.07274
  N       1.51171        2.50873        0.00003
  O       2.04829        3.55785       -0.00074
  O       1.18161        1.86702        1.07305
     12
[14]
  Ce     -0.00006        0.37690        0.00175
  O      -3.53668       -1.38068       -0.00191
  N      -2.49640       -0.86380       -0.00088
  O      -1.81432       -0.52250        1.06489
  O      -1.81004       -0.52669       -1.06512
  O       1.81471       -0.52223        1.06489
  N       2.49678       -0.86324       -0.00080
  O       3.53722       -1.37990       -0.00189
  O       1.81049       -0.52622       -1.06515
  O      -0.00099        2.78940       -0.00514
  H      -0.77324        3.38963       -0.00634
  H       0.77086        3.39014       -0.00763
     9
[15]
  Ce      0.00000        0.00000        0.00000
  O       0.00000        0.00000        3.94403
  N       0.00000        0.00000        2.78623
  O       0.00000        1.06919        2.01757
  O       0.00000       -1.06919        2.01757
  O       1.06919        0.00000       -2.01757
  N       0.00000        0.00000       -2.78623
  O       0.00000        0.00000       -3.94403
  O      -1.06919        0.00000       -2.01757
     25
[16]
  Ce      0.00000        0.00000        0.00000
  O       2.44131        0.00000        0.00000
  N       3.71783        0.00000        0.00000
  O       4.31795        1.08089        0.00000
  O       4.31795       -1.08089        0.00000
  O       0.00000        0.00000        4.30881
  N       0.00000        0.00000        3.08093
  O       0.00000        1.07680        2.42222
  O       0.00000       -1.07680        2.42222
  O       0.00000        1.07680       -2.42222
  N       0.00000        0.00000       -3.08093
  O       0.00000        0.00000       -4.30881
  O       0.00000       -1.07680       -2.42222
  O       1.07642       -2.47045        0.00000
  N       0.00000       -3.12541        0.00000
  O      -1.07642       -2.47045        0.00000
  O       0.00000       -4.35802        0.00000
  O      -2.44131        0.00000        0.00000
  N      -3.71783        0.00000        0.00000
  O      -4.31795       -1.08089        0.00000
  O      -4.31795        1.08089        0.00000
  O       0.00000        4.35802        0.00000
  N       0.00000        3.12541        0.00000
  O      -1.07642        2.47045        0.00000
  O       1.07642        2.47045        0.00000
     21
[17]
  Ce      0.00000        0.00000        0.05919
  O       0.00000        2.21743        0.87612
  N       0.00000        3.51403        0.88407
  O       0.00000        4.10438       -0.19073
  O       0.00000        4.07881        1.97429
  O      -4.20014        0.00000        0.66223
  N      -2.99352        0.00000        0.49988
  O      -2.47955        0.00000       -0.66208
  O      -2.18867        0.00000        1.47688
  O       2.47955        0.00000       -0.66208
  N       2.99352        0.00000        0.49988
  O       4.20014        0.00000        0.66223
  O       2.18867        0.00000        1.47688
  O       0.00000       -2.21743        0.87612
  N       0.00000       -3.51403        0.88407
  O       0.00000       -4.07881        1.97429
  O       0.00000       -4.10438       -0.19073
  O       0.00000        0.00000       -4.11747
  N       0.00000        0.00000       -2.90195
  O       0.00000       -1.07998       -2.23386
  O       0.00000        1.07998       -2.23386
     24
[18]
  Ce      0.00000        0.00000       -0.16639
  O       0.00000        2.33336        0.61245
  N       0.00000        3.12605        1.61623
  O       0.00000        4.33483        1.41836
  O       0.00000        2.65383        2.76959
  O      -4.27738        0.00000       -0.28133
  N      -3.05782        0.00000       -0.24879
  O      -2.36217        0.00000       -1.30585
  O      -2.41774        0.00000        0.84438
  O       2.36217        0.00000       -1.30585
  N       3.05782        0.00000       -0.24879
  O       4.27738        0.00000       -0.28133
  O       2.41774        0.00000        0.84438
  O       0.00000       -2.33336        0.61245
  N       0.00000       -3.12605        1.61623
  O       0.00000       -2.65383        2.76959
  O       0.00000       -4.33483        1.41836
  O       0.00000        0.00000       -4.41354
  N       0.00000        0.00000       -3.19336
  O       0.00000       -1.08128       -2.53360
  O       0.00000        1.08128       -2.53360
  O       0.00000        0.00000        2.27707
  H       0.00000        0.83134        2.78375
  H       0.00000       -0.83134        2.78375
     20
[19]
  Ce      0.00000        0.00000        0.26228
  O       0.00000        2.25781       -0.41752
  N       0.00000        3.09489       -1.41128
  O       0.00000        2.63768       -2.56452
  O       0.00000        4.28281       -1.16699
  O      -3.78264        0.00000        2.03128
  N      -2.68948        0.00000        1.52188
  O      -2.53037        0.00000        0.25597
  O      -1.61854        0.00000        2.21448
  O       2.53037        0.00000        0.25597
  N       2.68948        0.00000        1.52188
  O       3.78264        0.00000        2.03128
  O       1.61854        0.00000        2.21448
  O       0.00000       -2.25781       -0.41752
  N       0.00000       -3.09489       -1.41128
  O       0.00000       -4.28281       -1.16699
  O       0.00000       -2.63768       -2.56452
  O       0.00000        0.00000       -2.13924
  H       0.00000        0.83796       -2.64495
  H       0.00000       -0.83796       -2.64495
     23
[20]
  Ce     -0.09344        0.29370        0.14392
  O       2.05912       -0.37061        1.11490
  N       3.32784       -0.41791        0.88802
  O       3.80271        0.35620        0.03350
  O       4.00959       -1.20470        1.51311
  O      -1.63932        4.14270       -0.22626
  N      -1.23602        3.00885       -0.13363
  O      -1.06438        2.26459       -1.14888
  O      -0.95496        2.48692        0.99994
  O       0.60971       -0.42031       -2.14934
  N       0.55851       -1.68999       -1.97187
  O       0.87730       -2.46207       -2.84168
  O       0.15604       -2.07002       -0.83132
  O      -2.31861       -0.58545        0.17633
  N      -2.94954       -1.67990        0.44843
  O      -2.49377       -2.41016        1.35003
  O      -3.95933       -1.94841       -0.16621
  O      -0.32836       -1.11390        2.23523
  H       0.46872       -1.65885        2.26789
  H      -1.09360       -1.71292        2.02540
  O       1.73338        1.89260       -0.69458
  H       1.64403        1.92330       -1.65447
  H       2.58161        1.40761       -0.52127
     19
[21]
  Ce     -0.02411       -0.14124       -0.07703
  O       0.24437        1.96760       -1.28548
  N       0.13518        2.75190       -0.27305
  O      -0.07727        2.16086        0.84224
  O       0.22379        3.94026       -0.37134
  O       3.93806       -1.38155        0.13903
  N       2.80557       -0.99558        0.07776
  O       2.40734        0.08005        0.63271
  O       1.89620       -1.64627       -0.55943
  O      -2.03245       -0.87861        1.18742
  N      -2.89872       -0.76903        0.24518
  O      -4.05832       -1.02056        0.41067
  O      -2.42710       -0.37734       -0.87465
  O      -0.29068       -1.62765       -2.11795
  H       0.38546       -2.21967       -2.46936
  H      -1.11483       -1.78680       -2.59334
  O       0.32931       -0.50055        2.41574
  H       1.04631       -0.00379        2.83066
  H      -0.43849       -0.43869        2.99874
     22
[22]
  Ce     -0.21662       -0.06120       -0.00413
  O       2.10551       -0.05900        0.49638
  N       3.32377        0.17714        0.08497
  O       4.22893        0.06808        0.87383
  O       3.47107        0.50587       -1.10248
  O      -1.22484       -4.05526       -0.43437
  N      -0.91034       -2.90670       -0.29397
  O      -0.77342       -2.36727        0.85922
  O      -0.69531       -2.12822       -1.28880
  O      -0.73203        2.27866        0.75521
  N      -1.54334        2.57616       -0.18935
  O      -2.08307        3.64532       -0.25908
  O      -1.74082        1.65133       -1.05153
  O       0.99601        0.77288       -1.98104
  H       1.98175        0.73739       -1.84027
  H       0.80299        1.32721       -2.74245
  O       0.22501        0.30139        2.51024
  H       0.03876        1.22170        2.74275
  H       1.18910        0.21213        2.57477
  O      -2.67120       -0.33276        0.73313
  H      -2.95076       -1.17035        1.12384
  H      -3.43536        0.04721        0.28385
     18
[23]
  Ce      0.00000        0.00000       -0.01683
  O       0.00904       -4.07745        0.21112
  N       0.00000       -2.89273        0.14134
  O       0.73611       -2.14035        0.89014
  O      -0.74371       -2.24193       -0.68652
  O      -0.73611        2.14035        0.89014
  N       0.00000        2.89273        0.14134
  O      -0.00904        4.07745        0.21112
  O       0.74371        2.24193       -0.68652
  O       0.00000        0.00000       -2.51267
  H      -0.21243       -0.74799       -3.08881
  H       0.21243        0.74799       -3.08881
  O      -2.32287       -0.12020        0.88767
  H      -2.94997       -0.85618        0.90216
  H      -2.75804        0.63107        1.31668
  O       2.32287        0.12020        0.88767
  H       2.94997        0.85618        0.90216
  H       2.75804       -0.63107        1.31668
     21
[24]
  Ce      0.00000        0.00000       -0.00001
  O       4.13049        0.00000        0.00000
  N       2.94020        0.00000        0.00026
  O       2.23708        1.07642       -0.00029
  O       2.23708       -1.07642        0.00010
  O      -2.23708        1.07642        0.00009
  N      -2.94020        0.00000        0.00020
  O      -4.13049        0.00000        0.00006
  O      -2.23708       -1.07642       -0.00030
  O       0.00000       -2.52446        0.00003
  H       0.78136       -3.09270        0.00005
  H      -0.78137       -3.09270        0.00001
  O       0.00000        2.52446       -0.00004
  H       0.78137        3.09270       -0.00005
  H      -0.78136        3.09270       -0.00004
  O       0.00000        0.00003        2.58212
  H       0.76668       -0.00013        3.17113
  H      -0.76668        0.00021        3.17113
  O       0.00000       -0.00003       -2.58213
  H      -0.76668       -0.00021       -3.17114
  H       0.76668        0.00013       -3.17114
     17
[25]
  Ce      0.00206        0.00332       -0.00037
  O      -1.18337        1.12259        1.91517
  N      -1.95786        1.84916        1.20848
  O      -1.80940        1.75342       -0.05621
  O      -2.77731        2.58183        1.70255
  O      -2.73926       -2.60108       -1.72757
  N      -1.94115       -1.85375       -1.22042
  O      -1.12338       -1.16200       -1.91501
  O      -1.86008       -1.70355        0.04395
  O       1.12426        1.22811       -1.88268
  N       1.95591        1.88809       -1.17447
  O       2.76213        2.63780       -1.66535
  O       1.88012        1.70189        0.08523
  O       1.82699       -1.74585       -0.07490
  N       1.93896       -1.89045        1.18777
  O       1.14311       -1.19051        1.89789
  O       2.74490       -2.64061        1.67847
     16
[26]
  Ce     -0.16047       -0.01177       -0.18160
  O       2.06705       -0.16087       -0.65646
  N       3.30184       -0.35787       -0.23336
  O       3.44317       -0.58710        0.97560
  O       4.19491       -0.30283       -1.03184
  O      -3.00123       -2.94880       -0.06148
  N      -2.17544       -2.08815       -0.08379
  O      -1.97717       -1.28419        0.89386
  O      -1.40758       -1.89202       -1.09990
  O      -1.07611        2.04986       -1.07982
  N      -1.16532        2.68687        0.03744
  O      -1.59308        3.79773        0.10902
  O      -0.75497        2.02736        1.05629
  O       0.96352       -0.64804        1.88413
  H       0.75904       -0.75636        2.81816
  H       1.95232       -0.65584        1.75711
     15
[27]
  Ce      0.00000        0.00000        0.00000
  O       0.00000        0.00000        4.05826
  N       0.00000        0.00000        2.87487
  O      -1.08129        0.00038        2.16633
  O       1.08129       -0.00038        2.16633
  O      -1.08129       -0.00038       -2.16633
  N       0.00000        0.00000       -2.87487
  O       0.00000        0.00000       -4.05826
  O       1.08129        0.00038       -2.16633
  O       0.00000       -2.52802        0.00000
  H       0.00027       -3.11730        0.76854
  H      -0.00027       -3.11730       -0.76854
  O       0.00000        2.52802        0.00000
  H       0.00027        3.11730       -0.76854
  H      -0.00027        3.11730        0.76854
     13
[28]
  Ce      0.00000        0.00000        0.16754
  O       0.00000        0.00000       -1.98007
  N       0.00000        0.00000       -3.35488
  O      -1.08632        0.00000       -3.86911
  O       1.08632        0.00000       -3.86911
  O       0.00000        3.62617        2.02813
  N       0.00000        2.55920        1.49975
  O      -1.08055        1.93363        1.18958
  O       1.08055        1.93363        1.18958
  O      -1.08055       -1.93363        1.18958
  N       0.00000       -2.55920        1.49975
  O       0.00000       -3.62617        2.02813
  O       1.08055       -1.93363        1.18958
     12
[29]
  Ce      0.00000        0.00000       -0.37457
  O       0.00001        3.60253        1.37610
  N       0.00000        2.53944        0.86756
  O       1.07874        1.89098        0.55426
  O      -1.07876        1.89109        0.55402
  O       1.07876       -1.89109        0.55402
  N       0.00000       -2.53944        0.86756
  O      -0.00001       -3.60253        1.37610
  O      -1.07874       -1.89098        0.55426
  O       0.00000        0.00000       -2.89852
  H       0.00025        0.76756       -3.49127
  H      -0.00025       -0.76756       -3.49127
     9
[30]
  Ce      0.00000        0.00000        0.00000
  O       0.00000        0.00000        4.01100
  N       0.00000        0.00000        2.83515
  O      -0.00002        1.08026        2.11282
  O       0.00002       -1.08026        2.11282
  O       0.00002        1.08026       -2.11282
  N       0.00000        0.00000       -2.83515
  O       0.00000        0.00000       -4.01100
  O      -0.00002       -1.08026       -2.11282

