34
[1]- 
Mn         0.22648       -1.04492        0.00671
C         -0.29073       -1.50934        1.62958
C          0.83820       -2.65918       -0.33317
C         -1.20605       -1.58768       -0.87908
O         -0.63668       -1.91679        2.67480
O          1.22411       -3.74690       -0.56241
O         -2.11512       -2.06932       -1.45171
C          0.85344        1.79254       -0.00490
C         -1.46128        1.50742        0.11787
C          0.68702        3.19321        0.01830
C          2.11672        1.14828       -0.09819
C         -1.66953        2.86667        0.11057
C         -0.56673        3.74364        0.06711
H          1.56602        3.83346       -0.01150
C          3.35774        1.82067       -0.14518
H         -2.68872        3.24637        0.15631
H         -0.70942        4.82196        0.07465
C          3.22720       -0.90322       -0.23075
C          4.52928        1.11493       -0.23803
H          3.37662        2.90804       -0.10445
C          4.45178       -0.29694       -0.28146
H          3.15461       -1.98839       -0.26179
H          5.48937        1.62522       -0.27509
H          5.34751       -0.90992       -0.35548
N          2.03601       -0.23115       -0.14422
N         -0.22415        0.92518        0.04232
C         -2.68037        0.64014        0.27478
O         -2.93660        0.03423        1.30973
N         -3.52047        0.67671       -0.78556
H         -3.19745        1.10651       -1.64454
C         -4.72190       -0.12623       -0.81272
H         -5.29752        0.12679       -1.70712
H         -4.48205       -1.19867       -0.83103
H         -5.33513        0.07732        0.07280
37
[1]- CO2 binding TS
Mn         0.17017       -0.86387        0.57700
C         -0.27649       -0.71021        2.28106
C          0.86411       -2.45576        0.83361
C         -1.21857       -1.80692        0.01543
O         -0.64833       -0.70132        3.39578
O          1.30723       -3.52898        1.00583
O         -2.05974       -2.58752       -0.25515
C          0.69664        1.94923        0.04844
C         -1.59700        1.62160        0.18310
C          0.51488        3.34070        0.04645
C          1.98425        1.31582       -0.05133
C         -1.83307        2.98233        0.20959
C         -0.75207        3.86883        0.15643
H          1.37796        3.99819       -0.02432
C          3.18129        2.00123       -0.31331
H         -2.86010        3.34047        0.24342
H         -0.90985        4.94479        0.17757
C          3.13492       -0.70396        0.02019
C          4.36706        1.30772       -0.41147
H          3.16650        3.07998       -0.45104
C          4.33447       -0.08597       -0.23666
H          3.09177       -1.78229        0.15360
H          5.30026        1.82565       -0.62118
H          5.23894       -0.68616       -0.30552
N          1.94815       -0.04395        0.11682
N         -0.35381        1.07771        0.17118
C         -2.82087        0.75214        0.08957
O         -3.65026        0.69099        0.99299
N         -2.99570        0.19125       -1.12668
H         -2.19713        0.15358       -1.75710
C         -4.14905       -0.63541       -1.40177
H         -4.18911       -1.50195       -0.72896
H         -5.07257       -0.05575       -1.28182
H         -4.08763       -0.99122       -2.43385
C          0.36246       -1.19956       -2.12681
O          1.07648       -2.14194       -2.25779
O         -0.28306       -0.30053       -2.57918
40
[1]- CO2 binding TS assisted with H2O
Mn        -0.25829       -1.00839       -0.40287
C          0.37378       -1.48614       -1.99006
C         -1.02156       -2.58535       -0.28750
C          0.96407       -1.65666        0.70735
O          0.75488       -1.93376       -3.00519
O         -1.51002       -3.64991       -0.21821
O          1.70867       -2.20202        1.43850
C         -0.60205        1.87803       -0.40895
C          1.66333        1.36888       -0.55184
C         -0.30580        3.25172       -0.38511
C         -1.93786        1.35230       -0.38056
C          2.00945        2.70519       -0.53871
C          1.00156        3.67536       -0.44377
H         -1.11309        3.97722       -0.32271
C         -3.09696        2.14603       -0.33738
H          3.06073        2.98250       -0.59422
H          1.24666        4.73501       -0.42337
C         -3.24523       -0.57567       -0.40119
C         -4.34014        1.55702       -0.32291
H         -3.00717        3.22993       -0.31906
C         -4.40745        0.15210       -0.36319
H         -3.27799       -1.66271       -0.42570
H         -5.24390        2.16144       -0.29158
H         -5.36238       -0.36871       -0.36255
N         -1.99913       -0.01940       -0.39737
N          0.38237        0.92552       -0.46999
C          2.78414        0.37357       -0.70206
O          3.08352       -0.09773       -1.79588
N          3.47375        0.15086        0.43320
H          3.05972        0.48678        1.30923
C          4.53190       -0.83194        0.46338
H          4.15726       -1.83136        0.19934
H          5.32865       -0.56716       -0.24270
H          4.95313       -0.86869        1.47189
C         -1.15460       -0.64819        2.17727
O         -1.73051       -1.65170        2.44323
O         -0.79167        0.45980        2.44400
O          1.92408        1.36327        2.57528
H          1.04627        0.94624        2.49336
H          1.79940        2.22932        2.15657
40
[(1-H+)-CO2H]0 with 1 H2O Conformer 1
-Mn        -0.31661       -0.98020       -0.11074
C         -0.14122       -1.14176       -2.09977
C         -0.93993       -2.71820       -0.04172
C          1.24569       -1.75089        0.53990
O         -0.16255       -1.26851       -3.22775
O         -1.28721       -3.80828       -0.00212
O          2.13591       -2.28247        1.02453
C         -0.70266        1.88971       -0.16316
C          1.54907        1.38199       -0.48345
C         -0.43183        3.25327       -0.11519
C         -2.05904        1.32643       -0.15844
C          1.88472        2.73682       -0.44089
C          0.88757        3.67861       -0.23354
H         -1.24089        3.97666       -0.00316
C         -3.21925        2.09172       -0.06184
H          2.92956        3.02194       -0.58018
H          1.12668        4.74412       -0.19148
C         -3.30294       -0.62098       -0.38882
C         -4.45376        1.45844       -0.13869
H         -3.15947        3.17331        0.07239
C         -4.49921        0.07964       -0.31528
H         -3.30294       -1.70735       -0.51390
H         -5.37476        2.04176       -0.06467
H         -5.44630       -0.45776       -0.39097
N         -2.11364       -0.01522       -0.30973
N          0.28615        0.97726       -0.29356
C          2.58042        0.33423       -0.83172
O          2.23086       -0.54904       -1.66032
N          3.72527        0.47357       -0.21397
H          3.14614        0.77051        1.43070
C          4.73006       -0.49837       -0.56119
H          5.00857       -0.45154       -1.63278
H          5.64775       -0.33177        0.02621
H          4.40313       -1.54296       -0.38494
C         -0.62044       -0.70859        1.90566
O         -1.66011       -1.17200        2.32554
O          0.17149       -0.03730        2.72627
O          2.60201        0.90823        2.25665
H          1.04521        0.27186        2.35818
H          2.56136        1.86966        2.35014
41
[1-CO2H]+ with 1 H2O Conformer 2
Mn        -0.42120       -1.00637       -0.02426
C         -0.50646       -1.31941       -2.01768
C         -1.08646       -2.69334        0.29710
C          1.19318       -1.86827        0.41145
O         -0.62465       -1.48249       -3.13614
O         -1.43927       -3.77571        0.45839
O          2.10719       -2.45824        0.76749
C         -0.70336        1.85501       -0.26426
C          1.51707        1.26564       -0.61637
C         -0.37565        3.20769       -0.24631
C         -2.07555        1.34694       -0.17383
C          1.91064        2.59799       -0.60394
C          0.95069        3.58006       -0.39650
H         -1.14672        3.96088       -0.11393
C         -3.20623        2.15377       -0.16725
H          2.95360        2.85385       -0.77245
H          1.23125        4.63010       -0.37505
C         -3.39440       -0.57386       -0.18969
C         -4.46197        1.56017       -0.17006
H         -3.11300        3.23605       -0.17242
C         -4.56003        0.17508       -0.19559
H         -3.42994       -1.66084       -0.20278
H         -5.35586        2.17917       -0.16434
H         -5.52152       -0.32947       -0.21738
N         -2.17803       -0.00528       -0.16034
N          0.24174        0.90184       -0.41220
C          2.47659        0.17235       -0.99345
O          2.12428       -0.67757       -1.82135
N          3.66759        0.22674       -0.39176
H          3.72802        1.12432        2.80286
C          4.72727       -0.72206       -0.66275
H          4.38894       -1.42819       -1.42546
H          5.62127       -0.20176       -1.02635
H          4.98705       -1.27281        0.24868
C         -0.29158       -0.41100        1.93035
O          0.67959        0.14310        2.40516
O         -1.35006       -0.59637        2.74352
O          3.17807        1.51962        2.10909
H         -2.07419       -1.05133        2.27473
H          2.31236        1.07986        2.21102
H          3.74573        0.83708        0.43311
41
[1-CO2H]+ with 1 H2O Conformer 1
Mn        -0.37568       -0.99665       -0.07751
C         -0.28626       -1.18242       -2.08240
C         -1.03544       -2.72947        0.02004
C          1.16263       -1.79251        0.54484
O         -0.34663       -1.29030       -3.21380
O         -1.39171       -3.81826        0.07961
O          2.06952       -2.31870        1.01917
C         -0.64819        1.88001       -0.18704
C          1.58539        1.31410       -0.50783
C         -0.33016        3.23472       -0.15038
C         -2.02407        1.37012       -0.17314
C          1.96444        2.65028       -0.48956
C          0.99414        3.62147       -0.27875
H         -1.11045        3.98130       -0.03753
C         -3.15349        2.17755       -0.10685
H          3.00498        2.91749       -0.65692
H          1.26373        4.67417       -0.24829
C         -3.33982       -0.53545       -0.38774
C         -4.40906        1.58939       -0.18982
H         -3.06136        3.25403        0.00596
C         -4.50628        0.21316       -0.34576
H         -3.37510       -1.61674       -0.49764
H         -5.30286        2.20660       -0.14037
H         -5.46782       -0.28500       -0.43000
N         -2.12802        0.02620       -0.29694
N          0.31120        0.93292       -0.30929
C          2.57067        0.24440       -0.88944
O          2.26039       -0.60348       -1.73192
N          3.77067        0.31426       -0.30415
H          3.02422        0.69258        3.00363
C          4.81593       -0.63761       -0.62306
H          4.99878       -0.64672       -1.70297
H          5.73053       -0.33673       -0.10732
H          4.54240       -1.65356       -0.30855
C         -0.68073       -0.69378        1.91022
O         -1.68898       -1.21737        2.33976
O          0.07045        0.05056        2.71789
O          2.54852        1.09264        2.25392
H          0.90080        0.39287        2.30478
H          2.46371        2.03245        2.49424
H          3.85290        0.88516        0.53434
38
[1-CO2H]+ Conformer 2
Mn        -0.20345       -0.96892       -0.04723
C         -0.05775       -1.04156       -2.05776
C         -0.77002       -2.71154       -0.01059
C          1.40846       -1.76529        0.50656
O         -0.02899       -1.08123       -3.19385
O         -1.05922       -3.82581       -0.01194
O          2.32170       -2.31524        0.92382
C         -0.67635        1.88427        0.02795
C          1.60771        1.50815       -0.15050
C         -0.46952        3.24692        0.23098
C         -2.00705        1.28039       -0.10078
C          1.88091        2.85774        0.03299
C          0.82611        3.73474        0.25124
H         -1.31160        3.91918        0.36690
C         -3.18910        2.01004       -0.13334
H          2.90515        3.21812       -0.02183
H          1.01240        4.79426        0.40758
C         -3.16869       -0.69661       -0.50743
C         -4.38927        1.34779       -0.35626
H         -3.17700        3.08769        0.00029
C         -4.37979       -0.02568       -0.56054
H         -3.12060       -1.77222       -0.66285
H         -5.32167        1.90631       -0.38316
H         -5.29207       -0.58062       -0.75945
N         -2.00862       -0.06533       -0.26367
N          0.35437        1.02526       -0.12074
C          2.69111        0.54352       -0.53183
O          2.47155       -0.33054       -1.37908
N          3.87236        0.69757        0.07383
C          5.00919       -0.13697       -0.26560
H          5.24977       -0.04242       -1.33088
H          5.86651        0.18812        0.32712
H          4.79953       -1.19127       -0.04802
C         -0.33840       -0.63810        1.97179
O          0.54120       -0.10843        2.61070
O         -1.46929       -0.99734        2.62008
H         -2.10373       -1.40772        2.00462
H          3.97168        1.38295        0.81531
38
[1-CO2H]+ Conformer 1
Mn         0.21406       -0.95976        0.08471
C         -0.03549       -0.92824        2.08195
C          0.82940       -2.69907        0.20807
C         -1.30825       -1.80780       -0.55485
O         -0.11224       -0.90185        3.21677
O          1.16814       -3.79270        0.28869
O         -2.18414       -2.38540       -1.02205
C          0.61482        1.91010       -0.03743
C         -1.66790        1.48172        0.09424
C          0.37837        3.27441       -0.19327
C          1.95992        1.33993        0.09648
C         -1.96531        2.83018       -0.04920
C         -0.92589        3.73602       -0.21984
H          1.20708        3.97063       -0.27947
C          3.12785        2.09269        0.06228
H         -2.99742        3.16708        0.00360
H         -1.13196        4.79665       -0.33916
C          3.16971       -0.60204        0.51413
C          4.34725        1.45852        0.26165
H          3.09316        3.16335       -0.11669
C          4.37048        0.09110        0.49962
H          3.15008       -1.67446        0.69249
H          5.26974        2.03335        0.23631
H          5.30045       -0.44310        0.67188
N          1.99242        0.00408        0.31289
N         -0.40093        1.02200        0.05778
C         -2.73984        0.48884        0.44075
O         -2.51650       -0.39155        1.27930
N         -3.91657        0.63334       -0.17630
C         -5.04617       -0.21811        0.14555
H         -5.28500       -0.14940        1.21311
H         -5.90701        0.11395       -0.43807
H         -4.83014       -1.26585       -0.09618
C          0.65707       -0.86264       -1.89987
O          1.65015       -1.42432       -2.30160
O         -0.08882       -0.15726       -2.77408
H         -0.85162        0.24505       -2.31950
H         -4.02214        1.33169       -0.90454
31
[1-CO2]0 Conformer 1
Mn        -0.31083       -0.92520       -0.14705
C         -0.31260       -1.35934        1.52163
C         -0.27963       -2.65873       -0.50746
O         -0.36376       -1.65687        2.65293
O         -0.27188       -3.80644       -0.72634
C          0.79560        1.74358        0.00192
C         -1.54444        1.64054       -0.06803
C          0.76144        3.13607        0.06126
C          1.97739        0.87373       -0.07837
C         -1.65542        3.01982       -0.00583
C         -0.47944        3.76629        0.07163
H          1.67849        3.71902        0.08804
C          3.28489        1.34251       -0.06159
H         -2.63760        3.48477       -0.03173
H         -0.52751        4.85203        0.12252
C          2.70734       -1.31485       -0.30871
C          4.33116        0.43616       -0.17816
H          3.48127        2.40748        0.03897
C          4.03679       -0.91542       -0.30511
H          2.44006       -2.36568       -0.40000
H          5.36166        0.78351       -0.17006
H          4.82117       -1.66148       -0.40153
N          1.68727       -0.45193       -0.19907
N         -0.34930        1.05087       -0.02863
C         -2.68754        0.67304       -0.22524
O         -3.85103        1.09072       -0.21349
N         -2.24878       -0.59312       -0.39493
C         -3.26517       -1.62195       -0.48473
H         -3.29481       -2.22117        0.44021
H         -4.26024       -1.18724       -0.64365
H         -3.04484       -2.31004       -1.31212
37
[(1-H+)-MeCN]0 amide N coordinated with 1 CO dissociation
Mn         0.25974       -0.85960       -0.32382
C          0.26940       -0.95626       -2.07837
C          0.26002       -2.62947       -0.29564
O          0.30688       -1.05531       -3.24149
O          0.27016       -3.79932       -0.29210
C         -0.86496        1.79779       -0.16029
C          1.47649        1.72661       -0.21170
C         -0.85325        3.18891       -0.07362
C         -2.03882        0.91282       -0.14851
C          1.56153        3.10999       -0.12630
C          0.37738        3.84070       -0.06525
H         -1.77939        3.75454       -0.00826
C         -3.34981        1.37085       -0.07747
H          2.53956        3.58414       -0.10236
H          0.40862        4.92643        0.00038
C         -2.75666       -1.29135       -0.18237
C         -4.38992        0.45118       -0.05958
H         -3.55294        2.43847       -0.03600
C         -4.08798       -0.90417       -0.11138
H         -2.48049       -2.34334       -0.22718
H         -5.42190        0.79029       -0.00535
H         -4.86761       -1.66146       -0.09776
N         -1.74429       -0.41457       -0.20417
N          0.28810        1.12180       -0.24535
C          2.65330        0.78981       -0.24198
O          3.80749        1.25241       -0.21407
N          2.25717       -0.48774       -0.28067
C          3.27388       -1.50887       -0.30752
H          3.17713       -2.13082       -1.21278
H          4.28201       -1.07314       -0.28897
H          3.16925       -2.18526        0.55710
C          0.42334       -0.72866        4.32637
C          0.35739       -0.76517        2.88347
H         -0.47048       -0.24091        4.73059
H          1.31007       -0.16972        4.64534
H          0.48327       -1.74840        4.72254
N          0.30833       -0.79968        1.72739
36
[(1-H+)]0 carbonyl O coordinated with 1 H2O
Mn         0.49276       -1.03802        0.00271
C          0.49318       -1.10637        1.85234
C          1.20068       -2.67431        0.01922
O          0.51449       -1.20704        2.99942
O          1.65532       -3.74545        0.03077
C          0.47935        1.84568       -0.01240
C         -1.65275        0.85962       -0.02422
C         -0.07370        3.12244       -0.02052
C          1.90474        1.49220       -0.00136
C         -2.26975        2.10704       -0.03196
C         -1.46126        3.23980       -0.03049
H          0.55824        4.00694       -0.01909
C          2.93341        2.42684       -0.00034
H         -3.35724        2.18020       -0.04129
H         -1.91506        4.22851       -0.03691
C          3.42973       -0.25882        0.01706
C          4.25018        1.98715        0.00994
H          2.70241        3.48938       -0.00788
C          4.50287        0.62122        0.01878
H          3.58786       -1.33510        0.02358
H          5.06784        2.70431        0.01082
H          5.51652        0.22982        0.02688
N          2.15613        0.15497        0.00727
N         -0.32031        0.76994       -0.01412
C         -2.31270       -0.48309       -0.02336
O         -1.51240       -1.49978       -0.01000
N         -3.60755       -0.52071       -0.03443
C         -4.19948       -1.84047       -0.03005
H         -3.90800       -2.43246       -0.91319
H         -3.90370       -2.42923        0.85378
H         -5.29319       -1.74787       -0.02788
C          0.52145       -1.13030       -1.84607
O          0.56093       -1.24605       -2.99118
O         -5.57648        1.51480       -0.01588
H         -5.68163        1.64705        0.93612
H         -4.90141        0.79613       -0.06829
33
[(1-H+)]0 carbonyl
Mn         0.06109       -0.97154       -0.00015
C          0.07462       -1.05590       -1.84831
C         -0.21471       -2.73212       -0.00054
O          0.08203       -1.17341       -2.99420
O         -0.38706       -3.88336       -0.00083
C         -0.64960        1.82729       -0.00009
C          1.66053        1.39713        0.00006
C         -0.42821        3.20109       -0.00028
C         -1.94191        1.12784        0.00014
C          1.94830        2.75806       -0.00004
C          0.88824        3.65799       -0.00027
H         -1.25771        3.90388       -0.00048
C         -3.17443        1.77118        0.00049
H          2.98347        3.08858        0.00001
H          1.08461        4.72800       -0.00042
C         -2.97588       -0.95206        0.00013
C         -4.33728        1.01280        0.00064
H         -3.22255        2.85735        0.00070
C         -4.23680       -0.37261        0.00042
H         -2.85578       -2.03323        0.00001
H         -5.30925        1.50056        0.00091
H         -5.11857       -1.00767        0.00050
N         -1.84801       -0.22992        0.00001
N          0.39192        0.98225       -0.00002
C          2.63970        0.26777        0.00018
O          2.11648       -0.92178        0.00001
N          3.89531        0.57348        0.00046
C          4.80145       -0.55268        0.00063
H          4.66621       -1.20129        0.88299
H          4.66673       -1.20113       -0.88194
H          5.83986       -0.19687        0.00096
C          0.07465       -1.05663        1.84800
O          0.08219       -1.17461        2.99383
36
[(1-H+)]0 amide N coordinated with 1 H2O
Mn        -0.00049       -0.88173        0.13017
C          0.18218       -0.99566        1.96068
C          0.01865       -2.66029        0.10960
O          0.23604       -1.13645        3.10391
O          0.01423       -3.82523        0.09791
C          1.09123        1.79270       -0.00017
C         -1.22929        1.69856        0.31724
C          1.06631        3.18605        0.01615
C          2.26161        0.92185       -0.17477
C         -1.32586        3.08276        0.33728
C         -0.15791        3.82608        0.18768
H          1.98014        3.76300       -0.10244
C          3.55748        1.39141       -0.35517
H         -2.29882        3.54949        0.46794
H         -0.19774        4.91313        0.20196
C          2.98831       -1.27858       -0.29962
C          4.59381        0.48062       -0.50970
H          3.75191        2.46096       -0.37649
C          4.30476       -0.87770       -0.48108
H          2.72216       -2.33322       -0.27336
H          5.61401        0.82985       -0.65116
H          5.08243       -1.62773       -0.59784
N          1.98141       -0.40881       -0.14900
N         -0.04638        1.10161        0.15336
C         -2.38109        0.75079        0.45701
O         -3.54560        1.19773        0.56442
N         -1.98369       -0.51957        0.43201
C         -2.97076       -1.56251        0.56520
H         -3.96848       -1.14984        0.76479
H         -3.01436       -2.17681       -0.34927
H         -2.69978       -2.23690        1.39234
C         -0.34585       -0.96239       -1.67812
O         -0.60931       -1.08537       -2.79407
O         -4.53807        0.13836       -1.83661
H         -4.67444       -0.78992       -1.60654
H         -4.32405        0.55422       -0.97642
33
[(1-H+)]0 amide N coordinated 
Mn         0.26634       -0.87442       -0.00007
C          0.38978       -0.96556       -1.83502
C          0.26294       -2.65172       -0.00022
O          0.55126       -1.08865       -2.97060
O          0.26767       -3.81728       -0.00036
C         -0.88826        1.77628       -0.00007
C          1.45521        1.73348        0.00013
C         -0.89360        3.16942       -0.00011
C         -2.05223        0.88140       -0.00010
C          1.52121        3.11985        0.00013
C          0.32797        3.83746       -0.00001
H         -1.82822        3.72443       -0.00026
C         -3.36939        1.32626        0.00003
H          2.49334        3.60644        0.00022
H          0.34459        4.92532       -0.00004
C         -2.74572       -1.33236       -0.00012
C         -4.39923        0.39534        0.00006
H         -3.58443        2.39216        0.00013
C         -4.08200       -0.95729       -0.00002
H         -2.45838       -2.38190       -0.00016
H         -5.43589        0.72390        0.00016
H         -4.85346       -1.72282        0.00001
N         -1.74393       -0.44329       -0.00016
N          0.27484        1.11063        0.00002
C          2.64525        0.81602        0.00026
O          3.79317        1.28823        0.00039
N          2.26794       -0.46929        0.00022
C          3.28870       -1.48697        0.00034
H          4.29165       -1.04060       -0.00010
H          3.19227       -2.13492        0.88685
H          3.19178       -2.13562       -0.88560
C          0.38914       -0.96595        1.83486
O          0.55012       -1.08932        2.97048
40
[(1-H+)-CO2H]- with 1 H2O Conformer 1
Mn        -0.31967       -1.01021       -0.10425
C         -0.10508       -1.38249       -1.88182
C         -1.06459       -2.58647        0.17112
C          1.21918       -1.76696        0.38295
O         -0.05833       -1.73083       -2.98627
O         -1.54967       -3.62859        0.36063
O          2.15378       -2.36000        0.74202
C         -0.66722        1.89089       -0.18686
C          1.58787        1.39798       -0.46393
C         -0.40179        3.25010       -0.06228
C         -2.02859        1.34269       -0.24777
C          1.91650        2.74932       -0.33477
C          0.91740        3.68163       -0.10768
H         -1.20991        3.96503        0.06445
C         -3.18096        2.12517       -0.21508
H          2.95999        3.04319       -0.42328
H          1.15433        4.73775        0.00463
C         -3.28853       -0.57953       -0.52439
C         -4.41974        1.51462       -0.34591
H         -3.11492        3.20277       -0.09171
C         -4.47607        0.13670       -0.51513
H         -3.29379       -1.66119       -0.64213
H         -5.32905        2.11117       -0.32287
H         -5.42184       -0.38526       -0.63455
N         -2.09085        0.00103       -0.39014
N          0.31993        0.97272       -0.32424
C          2.66267        0.42138       -0.89829
O          2.47861       -0.15037       -1.99735
N          3.69265        0.35689       -0.07895
H          3.13216        0.56193        1.52036
C          4.72605       -0.55568       -0.51037
H          5.13369       -0.29794       -1.50386
H          5.55981       -0.54362        0.20551
H          4.36333       -1.59642       -0.58641
C         -0.77539       -0.63998        1.88573
O         -1.87171       -0.90693        2.36109
O          0.10448       -0.06596        2.73855
O          2.65761        0.71825        2.39582
H          0.99326        0.12124        2.34290
H          2.56415        1.68114        2.43758
37
[(1-H+)-CO2H]- Conformer 2
Mn         0.16626       -0.95278        0.27668
C         -0.06426       -0.66393        2.05888
C          0.84722       -2.56098        0.51536
C         -1.39071       -1.82352        0.16097
O         -0.25910       -0.51784        3.19406
O          1.28345       -3.63221        0.65646
O         -2.30065       -2.54799        0.14977
C          0.66684        1.93969        0.02007
C         -1.62153        1.57110       -0.10843
C          0.48383        3.31758        0.08140
C          1.99834        1.32349        0.05310
C         -1.86712        2.94279       -0.03159
C         -0.80665        3.82693        0.06570
H          1.33615        3.98638        0.16165
C          3.18211        2.04815       -0.07944
H         -2.89759        3.28836       -0.05310
H         -0.97669        4.89985        0.12706
C          3.18050       -0.65812        0.21678
C          4.39590        1.37860       -0.05108
H          3.15793        3.12506       -0.22008
C          4.39617       -0.00204        0.10374
H          3.14702       -1.73851        0.32741
H          5.32825        1.92931       -0.15409
H          5.32016       -0.57355        0.13016
N          2.00370       -0.01833        0.19748
N         -0.37214        1.07242       -0.06174
C         -2.78746        0.64646       -0.34042
O         -2.76175       -0.02135       -1.42146
N         -3.71275        0.70096        0.57825
H         -1.30159       -0.45698       -2.09884
C         -4.85158       -0.15004        0.29957
H         -4.57148       -1.20974        0.17109
H         -5.57646       -0.08957        1.12366
H         -5.37904        0.14053       -0.62710
C          0.45947       -1.19718       -1.74907
O          1.47904       -1.66242       -2.23950
O         -0.50363       -0.79329       -2.60134
37
[(1-H+)-CO2H]- Conformer 1
Mn        -0.13144       -0.92525       -0.37355
C         -0.13313       -0.55261       -2.15366
C         -0.75392       -2.55606       -0.60916
C          1.47496       -1.69767       -0.49846
O         -0.09263       -0.35787       -3.29818
O         -1.14984       -3.64314       -0.75165
O          2.41985       -2.35706       -0.66725
C         -0.72587        1.92884        0.03746
C          1.57787        1.66725       -0.05914
C         -0.61277        3.31354       -0.00902
C         -2.02597        1.25256        0.11940
C          1.74998        3.04997       -0.15329
C          0.64812        3.88439       -0.12125
H         -1.49837        3.94207        0.01604
C         -3.22378        1.91842        0.37830
H          2.76123        3.44009       -0.24044
H          0.76109        4.96493       -0.18005
C         -3.12778       -0.78007        0.02691
C         -4.40262        1.19238        0.45309
H         -3.23548        2.99358        0.53414
C         -4.35506       -0.18442        0.27142
H         -3.05509       -1.85517       -0.11297
H         -5.34490        1.69707        0.65497
H         -5.25075       -0.79793        0.32141
N         -1.98527       -0.08513       -0.05299
N          0.35586        1.10865       -0.00194
C          2.83802        0.83581       -0.00469
O          3.65984        0.98808       -0.93442
N          2.93821        0.11685        1.09876
C          4.18355       -0.60389        1.22473
H          5.06079        0.06610        1.20721
H          4.19872       -1.15364        2.17654
H          4.33426       -1.33372        0.41089
C         -0.18934       -1.28469        1.66207
O         -1.14066       -1.81953        2.21994
O          0.83772       -0.89070        2.42926
H          1.58521       -0.47526        1.87436
38
[(1-H+)-CO]0 with 1 H2O Conformer 1
Mn        -0.29372       -1.01672        0.03137
C         -0.20801       -1.19132       -1.83834
C         -0.94934       -2.67851        0.19924
C          1.35932       -1.74267        0.25602
O         -0.25069       -1.32685       -2.97391
O         -1.36153       -3.75389        0.29542
O          2.33068       -2.32534        0.46746
C         -0.81458        1.85104       -0.02885
C          1.46269        1.47941       -0.35354
C         -0.61718        3.21905        0.10781
C         -2.14565        1.23117       -0.04779
C          1.72097        2.84392       -0.20983
C          0.67753        3.71808        0.03954
H         -1.45774        3.88834        0.26648
C         -3.33506        1.95514       -0.03899
H          2.74617        3.18999       -0.30893
H          0.86062        4.78386        0.15803
C         -3.31731       -0.76550       -0.22795
C         -4.54288        1.27887       -0.12824
H         -3.32055        3.03935        0.02504
C         -4.53604       -0.10626       -0.23214
H         -3.27497       -1.84913       -0.30444
H         -5.47930        1.83165       -0.12409
H         -5.45570       -0.67855       -0.31491
N         -2.14809       -0.11799       -0.13402
N          0.21943        0.99445       -0.21013
C          2.57468        0.55112       -0.78887
O          2.32328       -0.20107       -1.76706
N          3.67708        0.68929       -0.08795
C          4.76157       -0.16111       -0.52967
H          4.51507       -1.23545       -0.46748
H          5.04261        0.02776       -1.58056
H          5.65102        0.01553        0.09038
C         -0.43730       -0.75071        1.87178
O         -0.60202       -0.62156        2.99826
O          2.50655        0.35925        2.49459
H          2.78544       -0.53774        2.72303
H          3.00054        0.54750        1.65898
35
[(1-H+)-CO]0 Conformer 1
Mn        -0.19046       -1.01987        0.13990
C          0.08419       -1.17027       -1.72283
C         -0.88289       -2.67075        0.24117
C          1.43473       -1.76211        0.50409
O          0.14908       -1.29102       -2.85879
O         -1.32456       -3.73692        0.30528
O          2.37720       -2.34028        0.82736
C         -0.68314        1.85804        0.08475
C          1.61563        1.48448       -0.05529
C         -0.49657        3.22200        0.26569
C         -2.01010        1.24600       -0.06768
C          1.85878        2.84752        0.13428
C          0.80043        3.71851        0.31677
H         -1.34627        3.89155        0.36285
C         -3.19398        1.97606       -0.13955
H          2.88945        3.18972        0.12354
H          0.97427        4.78140        0.47024
C         -3.16729       -0.73543       -0.42516
C         -4.39079        1.31110       -0.36161
H         -3.18314        3.05690       -0.03387
C         -4.37848       -0.06905       -0.51836
H         -3.12062       -1.81578       -0.53883
H         -5.32218        1.86932       -0.42010
H         -5.28821       -0.63159       -0.70858
N         -2.01012       -0.09938       -0.19753
N          0.36211        1.00101       -0.02519
C          2.75969        0.56425       -0.41836
O          2.52151       -0.30107       -1.31179
N          3.86867        0.82027        0.22703
C          4.96843       -0.03315       -0.16503
H          4.74147       -1.10793       -0.05139
H          5.25344        0.10388       -1.22429
H          5.85478        0.18972        0.44563
C         -0.46556       -0.76278        1.95167
O         -0.64257       -0.60950        3.07544
35
[(1-H+)-CO2H]- Conformer 2
Mn         0.20764       -0.86250       -0.22661
C          0.25264       -1.10486       -1.99496
C          0.05946       -2.59647       -0.01178
O          0.30189       -1.36119       -3.13885
O         -0.05380       -3.75595        0.15502
C         -0.73857        1.86468       -0.14302
C          1.59354        1.63890       -0.15160
C         -0.63708        3.25441       -0.08811
C         -1.96196        1.05755       -0.13649
C          1.76461        3.01593       -0.09647
C          0.63203        3.82687       -0.07084
H         -1.52656        3.87934       -0.05410
C         -3.24779        1.59033       -0.08671
H          2.77260        3.42311       -0.06885
H          0.73400        4.90967       -0.02914
C         -2.80416       -1.10071       -0.13344
C         -4.33909        0.73444       -0.06185
H         -3.38864        2.66883       -0.06445
C         -4.11015       -0.63832       -0.08361
H         -2.58800       -2.16746       -0.14891
H         -5.35103        1.13163       -0.02302
H         -4.93125       -1.35074       -0.06034
N         -1.73846       -0.28613       -0.16747
N          0.36766        1.10485       -0.18712
C          2.70709        0.63502       -0.14304
O          3.89181        1.02499       -0.08344
N          2.23093       -0.61070       -0.19171
H          0.97582       -0.27227        3.44257
C          3.18032       -1.68896       -0.13768
H          4.21491       -1.32388       -0.20660
H          3.07643       -2.25489        0.80576
H          3.00277       -2.40480       -0.95713
C          0.14943       -0.80421        1.83685
O         -0.75184       -1.22035        2.55897
O          1.21132       -0.21747        2.49204
35
[(1-H+)-CO2H]- Conformer 1
Mn         0.22323       -0.85345       -0.18556
C          0.38053       -1.08222       -1.95189
C          0.11499       -2.59110        0.02696
O          0.50195       -1.33344       -3.09131
O          0.03442       -3.75495        0.18706
C         -0.79790        1.84120       -0.09659
C          1.54044        1.69768       -0.08585
C         -0.74152        3.23323       -0.03273
C         -1.99449        0.99785       -0.14787
C          1.66593        3.07811       -0.03110
C          0.50563        3.84967       -0.00017
H         -1.65195        3.82768       -0.01146
C         -3.29637        1.49185       -0.11651
H          2.65880        3.52137       -0.01277
H          0.57008        4.93487        0.04728
C         -2.77230       -1.18093       -0.25740
C         -4.36203        0.60551       -0.15851
H         -3.46920        2.56420       -0.05518
C         -4.09210       -0.75821       -0.22921
H         -2.52451       -2.23975       -0.30910
H         -5.38590        0.97196       -0.13401
H         -4.89201       -1.49401       -0.26041
N         -1.73047       -0.33621       -0.22399
N          0.33415        1.11741       -0.12359
C          2.69038        0.73423       -0.13606
O          3.85239        1.15596       -0.25698
N          2.26260       -0.53755       -0.02519
H          1.91291       -0.55877        1.83952
C          3.25520       -1.57845       -0.16445
H          4.27457       -1.19029       -0.03180
H          3.07928       -2.37333        0.57677
H          3.19518       -2.05050       -1.16062
C          0.06692       -0.79391        1.88133
O         -0.93751       -0.88276        2.57084
O          1.24975       -0.62852        2.56045
41
[1-CO2H]0 with 1 H2O Conformer 2
Mn        -0.37595       -1.02900       -0.05554
C         -0.33717       -1.48222       -1.83201
C         -1.07299       -2.60098        0.36522
C          1.20628       -1.75807        0.32715
O         -0.36147       -1.82688       -2.93445
O         -1.50728       -3.64596        0.63782
O          2.18746       -2.29090        0.64594
C         -0.71809        1.85760       -0.23128
C          1.52053        1.35803       -0.55147
C         -0.43022        3.20908       -0.05803
C         -2.08620        1.32226       -0.25020
C          1.88052        2.69001       -0.36998
C          0.89133        3.62497       -0.09685
H         -1.22721        3.92574        0.11918
C         -3.22546        2.12086       -0.29838
H          2.92459        2.97961       -0.46348
H          1.14428        4.67119        0.05835
C         -3.37306       -0.60054       -0.38801
C         -4.47224        1.51875       -0.39054
H         -3.14082        3.20387       -0.27833
C         -4.54854        0.13273       -0.44668
H         -3.39244       -1.68843       -0.42645
H         -5.37219        2.12803       -0.42934
H         -5.50059       -0.38334       -0.53510
N         -2.16663       -0.02685       -0.27819
N          0.25218        0.93781       -0.42417
C          2.55096        0.38389       -1.06566
O          2.36139       -0.20520       -2.12763
N          3.67698        0.30473       -0.33883
H          3.47782        0.18104        2.87400
C          4.73255       -0.59849       -0.74094
H          5.07482       -0.35946       -1.75459
H          5.57225       -0.49046       -0.04912
H          4.39299       -1.64401       -0.73178
C         -0.43692       -0.41307        1.90389
O          0.42629        0.20519        2.51397
O         -1.56286       -0.65927        2.64111
O          3.08913        0.91209        2.37027
H         -2.20542       -1.12444        2.08016
H          2.13168        0.68946        2.34064
H          3.63224        0.62492        0.63904
41
[1-CO2H]0 with 1 H2O Conformer 1
Mn        -0.37918       -1.03124       -0.07503
C         -0.22032       -1.47842       -1.84275
C         -1.15145       -2.58477        0.28059
C          1.15524       -1.78355        0.41857
O         -0.18657       -1.85009       -2.93832
O         -1.64874       -3.60733        0.52128
O          2.11357       -2.32991        0.79101
C         -0.64819        1.87188       -0.26135
C          1.58594        1.32293       -0.53879
C         -0.33823        3.22644       -0.16249
C         -2.02507        1.36075       -0.29072
C          1.96430        2.65818       -0.44235
C          0.98856        3.62147       -0.22275
H         -1.12384        3.96615       -0.03814
C         -3.15281        2.17749       -0.29496
H          3.01204        2.92761       -0.55616
H          1.25540        4.67175       -0.13136
C         -3.34051       -0.53728       -0.46058
C         -4.40976        1.59616       -0.38665
H         -3.05595        3.25795       -0.23321
C         -4.50655        0.21392       -0.48029
H         -3.37884       -1.62260       -0.52423
H         -5.30122        2.21917       -0.39161
H         -5.46770       -0.28589       -0.56523
N         -2.12627        0.01541       -0.36491
N          0.31074        0.92525       -0.38584
C          2.61100        0.31030       -0.98690
O          2.45094       -0.29816       -2.04148
N          3.71095        0.21914       -0.22048
H          3.08556        0.62465        3.14961
C          4.76047       -0.71687       -0.55853
H          5.12733       -0.52808       -1.57395
H          5.58622       -0.59086        0.14647
H          4.40168       -1.75455       -0.50919
C         -0.78113       -0.56674        1.90013
O         -1.83482       -0.84490        2.44899
O          0.11505        0.11164        2.67157
O          2.72461        1.03636        2.34631
H          0.94559        0.30389        2.19227
H          2.64102        1.97910        2.56813
H          3.66294        0.60194        0.72499
41
[1-CO2H]0 C-OH bond cleavage TS with 1 H2O Conformer 2
Mn        -0.07164       -0.96207       -0.25262
C          0.13925       -1.07503       -2.06305
C         -0.83147       -2.58630       -0.14967
C          1.50067       -1.79965       -0.00654
O          0.27839       -1.15247       -3.20359
O         -1.28897       -3.64625       -0.11450
O          2.44114       -2.44710        0.18150
C         -0.51406        1.91843       -0.17333
C          1.76959        1.53278       -0.13372
C         -0.31663        3.27717        0.06967
C         -1.84346        1.33610       -0.38589
C          2.03413        2.86914        0.13468
C          0.96952        3.75481        0.24521
H         -1.16306        3.95443        0.13382
C         -3.00315        2.09976       -0.48741
H          3.06415        3.20518        0.22927
H          1.14315        4.80847        0.45091
C         -3.03957       -0.61160       -0.73977
C         -4.21409        1.46397       -0.70889
H         -2.96555        3.18090       -0.39225
C         -4.23524        0.08071       -0.83932
H         -3.01964       -1.69300       -0.84410
H         -5.13101        2.04428       -0.78472
H         -5.15837       -0.46272       -1.02169
N         -1.86841       -0.00343       -0.51580
N          0.51923        1.05323       -0.25660
C          2.91784        0.61015       -0.43346
O          2.98770        0.04757       -1.52249
N          3.83259        0.51255        0.54987
H         -2.15446       -0.38920        2.27485
C          5.04127       -0.27371        0.42933
H          5.03275       -0.76907       -0.54481
H          5.92946        0.36562        0.50037
H          5.08584       -1.03449        1.21702
C         -0.11313       -0.79841        1.71369
O          0.40520       -0.86936        2.74464
O         -2.27240       -1.57446        2.17507
O         -1.80122        0.78118        2.26515
H         -2.07216       -1.91655        3.05749
H         -1.41172        0.91636        3.14003
H          3.66021        1.00228        1.42175
41
[1-CO2H]0 C-OH bond cleavage TS with 1 H2O Conformer 1
Mn        -0.27623       -1.06823       -0.14148
C         -0.35951       -1.25389       -1.97248
C         -0.92618       -2.72511        0.07518
C          1.35846       -1.84991       -0.08056
O         -0.42339       -1.37117       -3.11246
O         -1.32478       -3.80314        0.19898
O          2.31158       -2.49547       -0.00064
C         -0.81841        1.78357       -0.38525
C          1.45793        1.42870       -0.59935
C         -0.64583        3.16103       -0.45664
C         -2.13755        1.16524       -0.22249
C          1.70444        2.79808       -0.62537
C          0.63583        3.67717       -0.56072
H         -1.50123        3.82828       -0.41061
C         -3.32736        1.88837       -0.18362
H          2.72953        3.15016       -0.71585
H          0.79614        4.75242       -0.59438
C         -3.30002       -0.82747        0.02358
C         -4.52985        1.21484       -0.03236
H         -3.31799        2.97061       -0.27251
C         -4.51820       -0.17002        0.07315
H         -3.25814       -1.91081        0.10187
H         -5.46542        1.76819        0.00021
H         -5.43331       -0.74339        0.19163
N         -2.13455       -0.18097       -0.11990
N          0.22438        0.92563       -0.45866
C          2.62029        0.50649       -0.86139
O          2.72171       -0.01192       -1.97800
N          3.47025        0.41721        0.16392
H          0.91474        1.21543        2.37571
C          4.66199       -0.39447        0.08429
H          4.74152       -0.83961       -0.91271
H          5.55826        0.21102        0.27433
H          4.63069       -1.20131        0.82864
C         -0.23473       -0.92214        1.79283
O         -0.24836       -1.30791        2.87623
O         -0.17573        1.36205        2.31694
O          2.24573        0.93325        2.43501
H         -0.47441        1.25381        3.23115
H          2.29466        0.09516        2.91295
H          3.06824        0.69428        1.12771
44
[1-CO2H]0 C-OH bond cleavage TS with 2 H2O Conformer 2
Mn         0.40145       -1.16937       -0.03066
C          0.83909       -1.62739       -1.75655
C          0.06418       -2.86662        0.44064
C          2.10766       -1.44261        0.48698
O          1.10323       -1.92700       -2.83390
O         -0.15545       -3.95636        0.75448
O          3.16369       -1.72212        0.86409
C         -0.78215        1.41827       -0.62191
C          1.51310        1.69947       -0.45951
C         -0.98327        2.79945       -0.63146
C         -1.87776        0.45641       -0.78607
C          1.38494        3.08032       -0.47184
C          0.11127        3.63737       -0.54094
H         -1.99628        3.19460       -0.63413
C         -3.17594        0.82377       -1.13292
H          2.27539        3.70412       -0.44156
H         -0.02002        4.71707       -0.53138
C         -2.44801       -1.78754       -0.84224
C         -4.12609       -0.16540       -1.32932
H         -3.44620        1.87177       -1.21758
C         -3.75557       -1.49827       -1.19213
H         -2.12528       -2.81840       -0.72020
H         -5.14647        0.10247       -1.59484
H         -4.46285       -2.30804       -1.34940
N         -1.52871       -0.83518       -0.63831
N          0.44733        0.87662       -0.50708
C          2.88132        1.08343       -0.53837
O          3.15787        0.30782       -1.44995
N          3.73729        1.48136        0.42209
H         -2.20298       -0.15596        2.07570
C          5.11415        1.04105        0.48521
H          5.28775        0.33588       -0.33145
H          5.79977        1.89044        0.37963
H          5.31366        0.53903        1.43893
C          0.08028       -0.60494        1.80540
O          0.39010       -0.25160        2.85713
O         -2.07257       -1.27363        2.21115
O         -2.14145        1.13230        1.86528
H         -1.99360       -1.38793        3.16991
H         -1.69994        1.48938        2.64697
H          3.39536        2.09795        1.15162
O         -3.77707        3.05005        0.93509
H         -3.21748        2.30756        1.30867
H         -3.41866        3.83868        1.36199
38
[1-CO2H]0 Conformer 2
Mn        -0.18430       -1.00325       -0.08789
C         -0.12998       -1.28379       -1.89417
C         -0.82819       -2.61724        0.23966
C          1.41644       -1.74409        0.17591
O         -0.09256       -1.50629       -3.02891
O         -1.23216       -3.68591        0.46646
O          2.39648       -2.32548        0.39887
C         -0.71347        1.87725       -0.08191
C          1.56816        1.53768       -0.23381
C         -0.53019        3.23853        0.15169
C         -2.04149        1.25726       -0.16556
C          1.82421        2.88322        0.00976
C          0.75707        3.74593        0.21567
H         -1.38461        3.89280        0.29945
C         -3.22889        1.98382       -0.22292
H          2.85150        3.24009        0.01931
H          0.92495        4.80213        0.41268
C         -3.20212       -0.73714       -0.36935
C         -4.43297        1.30792       -0.35314
H         -3.21512        3.06929       -0.18013
C         -4.41998       -0.07905       -0.43578
H         -3.15405       -1.82240       -0.43338
H         -5.36841        1.86054       -0.39971
H         -5.33546       -0.65272       -0.55202
N         -2.03477       -0.09247       -0.22382
N          0.32661        1.02960       -0.24979
C          2.71822        0.64478       -0.61126
O          2.75302        0.09184       -1.70636
N          3.70980        0.58236        0.29675
C          4.89673       -0.21076        0.05808
H          5.35659        0.07379       -0.89531
H          5.60978       -0.02835        0.86567
H          4.65718       -1.28205        0.02319
C         -0.13962       -0.54702        1.91603
O          0.79601       -0.03460        2.50151
O         -1.25159       -0.79404        2.68658
H         -1.93418       -1.18448        2.11585
H          3.55083        0.96810        1.22102
38
[1-CO2H]0 Conformer 1
Mn        -0.19468       -0.99354       -0.13328
C          0.00694       -1.14380       -1.94581
C         -0.89322       -2.61324        0.01811
C          1.36865       -1.77653        0.20597
O          0.11571       -1.29478       -3.08747
O         -1.34400       -3.67747        0.14012
O          2.32820       -2.38363        0.46027
C         -0.66470        1.90360       -0.05213
C          1.61681        1.53806       -0.18111
C         -0.46528        3.27291        0.11584
C         -2.00082        1.30200       -0.14331
C          1.88535        2.89028       -0.00238
C          0.82538        3.77155        0.16017
H         -1.31266        3.94492        0.21435
C         -3.18102        2.04118       -0.10327
H          2.91609        3.23723       -0.01059
H          1.00196        4.83507        0.30211
C         -3.18890       -0.66331       -0.42640
C         -4.39698        1.38611       -0.23236
H         -3.15608        3.11942        0.02604
C         -4.40206        0.00808       -0.40343
H         -3.15842       -1.74292       -0.55337
H         -5.32735        1.94843       -0.20314
H         -5.32759       -0.55012       -0.51581
N         -2.01194       -0.03924       -0.29839
N          0.36844        1.03663       -0.16790
C          2.76344        0.61875       -0.50942
O          2.82110        0.04476       -1.59169
N          3.71858        0.54189        0.43584
C          4.91298       -0.25181        0.23599
H          5.41947        0.04440       -0.69043
H          5.58770       -0.08869        1.07954
H          4.66798       -1.31990        0.17233
C         -0.54159       -0.79156        1.88549
O         -1.57216       -1.08524        2.46048
O          0.44568       -0.26313        2.68680
H          1.21741       -0.07041        2.12819
H          3.58679        1.02825        1.31595
37
[1-CO2]- proton transfer TS 
Mn         0.13437       -0.91485        0.41085
C          0.21067       -0.50061        2.17878
C          0.75362       -2.54182        0.66592
C         -1.46852       -1.66747        0.61357
O          0.21608       -0.29669        3.32392
O          1.14594       -3.62824        0.82869
O         -2.42583       -2.29574        0.83411
C          0.72462        1.93330       -0.02979
C         -1.57856        1.68515        0.04907
C          0.61877        3.31830        0.05004
C          2.01939        1.25265       -0.14807
C         -1.74604        3.06421        0.17329
C         -0.63774        3.89312        0.17486
H          1.50865        3.94130        0.03911
C          3.21430        1.91770       -0.42083
H         -2.75655        3.45627        0.25552
H         -0.74529        4.97214        0.26294
C          3.10472       -0.79087       -0.14932
C          4.38418        1.18489       -0.55217
H          3.22953        2.99693       -0.54548
C          4.32868       -0.19700       -0.41491
H          3.02376       -1.86902       -0.04423
H          5.32489        1.68782       -0.76549
H          5.21668       -0.81570       -0.51484
N          1.97216       -0.08886       -0.00948
N         -0.35951        1.11789       -0.00391
C         -2.84081        0.86494       -0.06968
O         -3.76564        1.09544        0.73144
N         -2.84291        0.04254       -1.10915
H         -1.72738       -0.44055       -1.74538
C         -4.05144       -0.72092       -1.30475
H         -4.90715       -0.08373       -1.58275
H         -3.88982       -1.44403       -2.11635
H         -4.34629       -1.27777       -0.40099
C          0.10831       -1.34086       -1.62887
O          1.04970       -1.92641       -2.16629
O         -0.91316       -0.93355       -2.34917
40
[1-CO2]- proton transfer TS assisted with 1 H2O
Mn        -0.27337       -0.99493       -0.18238
C         -0.02949       -1.26367       -1.96819
C         -0.97623       -2.60259       -0.00344
C          1.24648       -1.77244        0.32093
O          0.08907       -1.54718       -3.08839
O         -1.42649       -3.67135        0.11392
O          2.14420       -2.41720        0.69065
C         -0.72305        1.90155       -0.14905
C          1.53810        1.49167       -0.43314
C         -0.49957        3.26831       -0.01651
C         -2.06459        1.31048       -0.19092
C          1.83078        2.84857       -0.30721
C          0.80163        3.74693       -0.07250
H         -1.33113        3.95345        0.12258
C         -3.23960        2.05328       -0.09487
H          2.86400        3.17766       -0.39818
H          1.00338        4.80980        0.04236
C         -3.26785       -0.64305       -0.47989
C         -4.46170        1.40595       -0.20088
H         -3.20202        3.12794        0.06191
C         -4.47690        0.03202       -0.40874
H         -3.24336       -1.72040       -0.62770
H         -5.38906        1.96972       -0.12775
H         -5.40828       -0.51904       -0.50968
N         -2.08426       -0.02793       -0.37057
N          0.29080        1.01591       -0.30453
C          2.65451        0.56326       -0.85289
O          2.70533        0.20946       -2.03869
N          3.52740        0.29558        0.11217
H          3.10393        0.44165        1.19563
C          4.63109       -0.57951       -0.19912
H          5.29694       -0.13710       -0.95513
H          5.21596       -0.75896        0.71027
H          4.28924       -1.55073       -0.58918
C         -0.69461       -0.74407        1.85569
O         -1.78182       -1.13234        2.28799
O          0.13556       -0.15334        2.69189
O          2.43484        0.62060        2.33990
H          1.13627        0.14529        2.38135
H          2.34112        1.57973        2.41966
40
[1-CO2]- with 1 H2O Conformer 2
Mn        -0.19792       -1.00863       -0.10199
C          0.41129       -1.52645       -1.70536
C         -0.85800       -2.62507        0.12283
C          1.14351       -1.56162        0.92205
O          0.85876       -1.98774       -2.68547
O         -1.26714       -3.71256        0.24167
O          1.94496       -2.04619        1.62318
C         -0.70370        1.84519       -0.39860
C          1.58238        1.50985       -0.33358
C         -0.52368        3.23039       -0.36603
C         -2.01340        1.21437       -0.51532
C          1.83179        2.87185       -0.26927
C          0.75407        3.75109       -0.27936
H         -1.38119        3.89713       -0.39453
C         -3.20520        1.92738       -0.66878
H          2.85940        3.22526       -0.21849
H          0.91176        4.82628       -0.23339
C         -3.16550       -0.79450       -0.62587
C         -4.40135        1.24389       -0.79392
H         -3.19595        3.01379       -0.69326
C         -4.37794       -0.15056       -0.77673
H         -3.11513       -1.88111       -0.60592
H         -5.33660        1.78641       -0.91218
H         -5.28799       -0.73659       -0.87737
N         -1.99422       -0.14194       -0.48897
N          0.34423        0.98444       -0.35741
C          2.77366        0.59213       -0.34558
O          3.48199        0.45936        0.65323
N          3.04368        0.01555       -1.52852
H          2.38078        0.13647       -2.28551
C          4.06195       -1.00408       -1.66157
H          3.78459       -1.91736       -1.11479
H          4.18058       -1.24702       -2.72050
H          5.01793       -0.64154       -1.26877
C         -0.92361       -0.51468        1.95371
O         -1.41172       -1.45864        2.58280
O         -0.85292        0.69771        2.23448
O          1.83519        1.36608        2.87366
H          0.93054        1.13863        2.58170
H          2.41274        1.00986        2.17690
40
[1-CO2]- with 1 H2O Conformer 1
Mn        -0.31758       -1.01940       -0.23814
C          0.01964       -1.39346       -1.97038
C         -1.04493       -2.61346       -0.07500
C          1.10729       -1.73818        0.53054
O          0.23116       -1.77417       -3.05363
O         -1.49841       -3.68783       -0.00101
O          1.96607       -2.31705        1.07961
C         -0.65411        1.87725       -0.32302
C          1.59304        1.37942       -0.55298
C         -0.37805        3.24532       -0.28966
C         -2.01015        1.33977       -0.27331
C          1.93799        2.72470       -0.51487
C          0.93399        3.67591       -0.36976
H         -1.18430        3.96770       -0.19711
C         -3.15620        2.13463       -0.20468
H          2.98488        3.00966       -0.59870
H          1.17176        4.73676       -0.33201
C         -3.30370       -0.58291       -0.30334
C         -4.40377        1.53604       -0.18190
H         -3.07191        3.21761       -0.16946
C         -4.47662        0.14500       -0.23897
H         -3.32795       -1.66968       -0.34224
H         -5.30532        2.14215       -0.12827
H         -5.43104       -0.37546       -0.23110
N         -2.08278       -0.01381       -0.31535
N          0.32618        0.94694       -0.43088
C          2.69453        0.38617       -0.82354
O          2.82355       -0.12367       -1.93361
N          3.54952        0.21860        0.20057
H          3.23074        0.53402        1.12765
C          4.64053       -0.72202        0.08807
H          5.29614       -0.45311       -0.74912
H          5.22356       -0.70074        1.01298
H          4.27341       -1.74480       -0.07738
C         -0.74783       -0.66995        1.89501
O         -1.41496       -1.54933        2.45267
O         -0.37903        0.44111        2.34564
O          2.22104        1.19048        2.52885
H          1.29858        0.84201        2.41937
H          2.12514        2.13507        2.33723
37
[1-CO2]- Conformer 1
Mn         0.15707       -0.90067        0.44553
C          0.06741       -0.47199        2.19953
C          0.82538       -2.49045        0.77514
C         -1.39008       -1.76363        0.46080
O         -0.06737       -0.29448        3.34555
O          1.24513       -3.55667        1.00426
O         -2.32899       -2.45864        0.53959
C          0.67823        1.95654       -0.04132
C         -1.61288        1.67124        0.06105
C          0.54316        3.34154        0.04879
C          1.98303        1.30472       -0.15732
C         -1.81346        3.04076        0.19620
C         -0.71860        3.89283        0.19336
H          1.42180        3.98057        0.03316
C          3.16108        1.99246       -0.44969
H         -2.83013        3.41541        0.28401
H         -0.84649        4.96843        0.29185
C          3.11842       -0.71073       -0.10963
C          4.34847        1.28781       -0.56667
H          3.14655        3.06844       -0.60067
C          4.32481       -0.09254       -0.39120
H          3.06352       -1.78787        0.01637
H          5.27630        1.80718       -0.79615
H          5.22773       -0.69188       -0.47697
N          1.96307       -0.03649        0.01283
N         -0.38693        1.11698       -0.00818
C         -2.86173        0.83996       -0.06554
O         -3.80466        1.00951        0.70813
N         -2.88977        0.04021       -1.14245
H         -1.99908       -0.20283       -1.62635
C         -4.04284       -0.79083       -1.39637
H         -4.90813       -0.18760       -1.70264
H         -3.79523       -1.48661       -2.20480
H         -4.32451       -1.36874       -0.50646
C          0.24051       -1.40293       -1.66053
O          1.18735       -2.12441       -2.00880
O         -0.64007       -0.88422       -2.39683
39
[1-CO]+ with 1 H2O Conformer 1
Mn        -0.33001       -1.05246        0.05098
C         -0.33166       -1.34848       -1.79898
C         -1.05202       -2.67645        0.35314
C          1.29823       -1.83486        0.25613
O         -0.37410       -1.53576       -2.92614
O         -1.50801       -3.71847        0.54145
O          2.27310       -2.42006        0.43852
C         -0.74576        1.82416       -0.16761
C          1.50845        1.37876       -0.47712
C         -0.50033        3.19234       -0.10438
C         -2.09755        1.25359       -0.12336
C          1.82016        2.73335       -0.43081
C          0.80236        3.65165       -0.22073
H         -1.31703        3.89385        0.03665
C         -3.25703        2.02221       -0.14749
H          2.85227        3.04851       -0.56411
H          1.01729        4.71603       -0.16513
C         -3.34493       -0.70432       -0.13773
C         -4.49129        1.38840       -0.16426
H         -3.20206        3.10673       -0.16596
C         -4.53798        0.00096       -0.16626
H         -3.34653       -1.79118       -0.14017
H         -5.40594        1.97595       -0.18359
H         -5.47948       -0.54022       -0.19012
N         -2.15110       -0.09718       -0.11125
N          0.25662        0.92571       -0.31086
C          2.58710        0.39652       -0.84715
O          2.47185       -0.26887       -1.87509
N          3.64025        0.38786       -0.01512
C          4.79018       -0.46518       -0.21988
H          4.71293       -0.92451       -1.20888
H          5.71395        0.12229       -0.16700
H          4.83036       -1.25754        0.53773
C         -0.39830       -0.67562        1.88460
O         -0.50747       -0.48101        3.00682
O          2.12474        1.06503        2.36542
H          2.29311        0.73066        3.26061
H          3.50663        0.83322        0.89412
H          1.71570        1.93405        2.50560
36
[1-CO]+ 
Mn        -0.21576       -1.02722        0.10708
C         -0.07059       -1.18091       -1.75936
C         -0.91493       -2.68149        0.24431
C          1.41377       -1.79327        0.36730
O         -0.02677       -1.28232       -2.89686
O         -1.35579       -3.74298        0.33297
O          2.38977       -2.36561        0.58009
C         -0.69724        1.85518        0.05628
C          1.58964        1.49886       -0.10007
C         -0.50370        3.22574        0.21519
C         -2.03076        1.24669       -0.03967
C          1.84843        2.85553        0.05424
C          0.78549        3.72940        0.23455
H         -1.35223        3.89419        0.32520
C         -3.20993        1.98372       -0.09292
H          2.87358        3.21516        0.00945
H          0.95891        4.79471        0.36502
C         -3.21172       -0.73615       -0.29070
C         -4.41916        1.32110       -0.24935
H         -3.18991        3.06730       -0.02527
C         -4.42126       -0.06253       -0.35826
H         -3.17895       -1.81932       -0.37324
H         -5.34794        1.88459       -0.29323
H         -5.34065       -0.62484       -0.49439
N         -2.04289       -0.10227       -0.12874
N          0.34240        0.99778       -0.06087
C          2.71407        0.57438       -0.47868
O          2.60582       -0.13926       -1.47413
N          3.79768        0.63548        0.31286
C          4.99803       -0.13603        0.06763
H          4.82296       -0.78400       -0.79467
H          5.84668        0.52492       -0.14532
H          5.23800       -0.75420        0.93990
C         -0.39573       -0.77471        1.94490
O         -0.51730       -0.62256        3.07321
H          3.77094        1.23384        1.13224
40
[1-MeCN]+
Mn        -0.18130       -1.03736       -0.10271
C          0.01627       -1.35825       -1.86244
C         -0.87329       -2.66745        0.16298
C          1.42528       -1.77066        0.28110
O          0.10444       -1.56579       -2.99279
O         -1.31001       -3.72324        0.33939
O          2.39409       -2.32560        0.57532
C         -0.67016        1.83376       -0.25026
C          1.62076        1.49027       -0.30563
C         -0.49223        3.20721       -0.09440
C         -1.99912        1.21567       -0.37238
C          1.86677        2.84964       -0.14620
C          0.79223        3.71921       -0.02477
H         -1.34789        3.87188       -0.02144
C         -3.17827        1.94737       -0.48345
H          2.89137        3.21371       -0.13964
H          0.95377        4.78664        0.10475
C         -3.16604       -0.77601       -0.59276
C         -4.38112        1.27585       -0.65170
H         -3.16351        3.03282       -0.45271
C         -4.37654       -0.11081       -0.71423
H         -3.12637       -1.86148       -0.64237
H         -5.30967        1.83450       -0.74204
H         -5.29080       -0.68009       -0.85671
N         -2.00387       -0.13427       -0.41867
N          0.37681        0.98175       -0.32422
C          2.77363        0.57044       -0.60478
O          2.76068       -0.14496       -1.60270
N          3.80396        0.63714        0.25603
H          3.72799        1.21716        1.08439
C          5.00608       -0.14410        0.04846
H          5.45901        0.09395       -0.92154
H          5.71763        0.09218        0.84267
H          4.78345       -1.21819        0.07293
N         -0.44284       -0.54721        1.84153
C         -0.59213       -0.26712        2.95335
C         -0.77620        0.07894        4.34157
H         -0.23821        1.00612        4.56794
H         -1.84218        0.22124        4.55084
H         -0.38959       -0.72534        4.97729
35
[1-Br]0
Mn         0.16272       -0.93136        0.33736
Br         0.30381       -0.74702       -2.22786
C          0.04245       -1.04733        2.10701
C          0.82678       -2.57717        0.18915
C         -1.44831       -1.69022        0.08856
O         -0.01622       -1.13989        3.26057
O          1.24805       -3.65083        0.07309
O         -2.42342       -2.28206       -0.10788
C          0.69568        1.93298        0.10356
C         -1.59155        1.62189        0.24416
C          0.52424        3.28190       -0.20286
C          2.02089        1.31157        0.23002
C         -1.83531        2.95229       -0.07717
C         -0.75732        3.79505       -0.30989
H          1.38348        3.92467       -0.36999
C          3.21425        2.02889        0.18548
H         -2.85957        3.31527       -0.12260
H         -0.91310        4.84148       -0.56129
C          3.17389       -0.66651        0.57379
C          4.41768        1.35554        0.33763
H          3.20989        3.10530        0.04061
C          4.39901       -0.01840        0.53883
H          3.12358       -1.74087        0.73508
H          5.35743        1.90188        0.30530
H          5.31400       -0.58949        0.67021
N          2.00898       -0.02475        0.41896
N         -0.35352        1.10568        0.30580
C         -2.75030        0.74988        0.64367
O         -2.79717        0.25446        1.76550
N         -3.70242        0.62175       -0.30067
H         -3.54079        1.04102       -1.21039
C         -4.91157       -0.14692       -0.10362
H         -4.96893       -0.96943       -0.82603
H         -4.89339       -0.56177        0.90734
H         -5.79801        0.48888       -0.21582
34
[3-CO2H]0 C-OH bond cleavage TS with 1 H2O 
Mn         1.03580        0.27531       -0.30460
C          1.00456        0.25704        1.67005
O          1.23294        0.75427        2.68548
O          1.29267       -1.97966        2.28801
H          1.29580       -2.60671        1.55265
N         -0.37579       -1.20588       -0.49465
N         -0.70751        1.36320       -0.16324
C         -0.11785       -2.50320       -0.69884
C         -0.78440        2.69096       -0.00152
C         -1.11508       -3.46289       -0.76837
C         -1.98836        3.35147        0.18483
C         -2.43790       -3.05531       -0.64458
C         -3.15922        2.60398        0.20765
C         -2.71207       -1.71067       -0.45151
C         -3.08575        1.22984        0.03410
C         -1.65675       -0.80749       -0.36371
C         -1.84298        0.63131       -0.15165
H          0.92658       -2.78438       -0.81739
H          0.15220        3.24335       -0.02185
H         -0.85004       -4.50442       -0.92809
H         -1.99586        4.43036        0.31246
H         -3.25006       -3.77646       -0.70449
H         -4.12305        3.08517        0.35743
H         -3.73962       -1.36910       -0.36447
H         -3.99039        0.62862        0.04958
C          1.05145        0.44027       -2.12048
O          1.06628        0.55875       -3.26630
C          2.45449       -0.83134       -0.31914
C          2.14979        1.67277       -0.16667
O          3.37616       -1.52738       -0.33902
O          2.88232        2.56470       -0.08450
H         -0.95966       -0.58178        3.17699
O         -0.91019       -1.01864        2.31562
H          0.14115       -1.60542        2.35219
34
[3-CO2H]0 with 1 H2O 
Mn        -1.16347       -0.14853       -0.23052
C         -0.76702       -0.57355        1.72664
O         -0.55460       -1.69018        2.18025
O         -0.64724        0.44370        2.63835
H         -0.82461        1.28514        2.18489
N          0.13747        1.46381       -0.14208
N          0.66338       -1.05228       -0.55153
C         -0.22457        2.74411        0.03069
C          0.84710       -2.36952       -0.70509
C          0.68460        3.79013        0.02958
C          2.09959       -2.93447       -0.89122
C          2.02969        3.50166       -0.16513
C          3.20983       -2.09984       -0.92542
C          2.41218        2.18276       -0.35909
C          3.02853       -0.73537       -0.75958
C          1.44450        1.18076       -0.34855
C          1.74232       -0.23925       -0.56394
H         -1.28597        2.93476        0.17955
H         -0.04330       -2.99333       -0.68421
H          0.33406        4.80776        0.17846
H          2.19123       -4.01052       -1.01244
H          2.77449        4.29423       -0.17148
H          4.20773       -2.50577       -1.07513
H          3.45739        1.93608       -0.52229
H          3.88364       -0.06477       -0.77180
C         -1.43219        0.15963       -2.01072
O         -1.64641        0.35321       -3.13157
C         -2.63470        0.73795        0.22949
C         -2.13315       -1.63954       -0.26380
O         -3.60800        1.29556        0.53728
O         -2.77272       -2.60800       -0.26578
H          1.31624       -1.42199        2.58293
O          2.18773       -0.98889        2.62226
H          1.95968       -0.10491        2.94047
37
[3-CO2H]0 C-OH bond cleavage TS with 2 H2O 
Mn         1.42679        0.00932       -0.06790
C          0.86653        0.13835        1.80570
O          0.86576        0.62564        2.84712
O         -0.23235       -1.77248        2.39068
H         -0.29049       -2.40494        1.66125
N         -0.13834       -1.18993       -0.63694
N         -0.03731        1.40464       -0.44630
C         -0.06886       -2.51587       -0.83141
C          0.12225        2.73543       -0.38859
C         -1.18365       -3.28321       -1.12138
C         -0.93492        3.61709       -0.53392
C         -2.42018       -2.65091       -1.20643
C         -2.21029        3.09825       -0.73365
C         -2.49204       -1.27748       -1.03943
C         -2.38058        1.72486       -0.79703
C         -1.32589       -0.56525       -0.76654
C         -1.27085        0.89589       -0.65031
H          0.91332       -2.97519       -0.74203
H          1.13284        3.10254       -0.22479
H         -1.07752       -4.35473       -1.26673
H         -0.75331        4.68722       -0.48552
H         -3.32219       -3.22388       -1.40990
H         -3.06683        3.76051       -0.83890
H         -3.44920       -0.76489       -1.06776
H         -3.37028        1.29219       -0.91091
C          1.96291        0.03655       -1.81809
O          2.29777        0.06015       -2.91801
C          2.53154       -1.35302        0.34189
C          2.72279        1.18402        0.34710
O          3.23499       -2.22476        0.62211
O          3.57142        1.92562        0.60340
H         -1.89204        0.49696        2.65369
O         -1.95423       -0.12405        1.91616
H         -1.10249       -1.06720        2.20738
O         -4.46345        0.02853        0.97571
H         -3.54313       -0.08108        1.35656
H         -4.69047        0.93909        1.20295
37
[3-CO2H]0 with 2 H2O 
Mn        -1.48625       -0.00552       -0.06673
C         -0.61477       -0.18238        1.77787
O         -0.19126       -1.21644        2.27538
O         -0.34850        0.94700        2.51969
H         -0.69098        1.72181        2.04231
N          0.03755        1.32042       -0.50716
N          0.03971       -1.27674       -0.61972
C         -0.07588        2.65629       -0.53081
C         -0.06017       -2.60961       -0.67754
C          1.00220        3.49541       -0.76541
C          1.03632       -3.43377       -0.88075
C          2.25289        2.92813       -0.97795
C          2.29120       -2.85130       -1.00731
C          2.37656        1.54632       -0.97567
C          2.40250       -1.46901       -0.95900
C          1.24671        0.76370       -0.74873
C          1.25298       -0.70404       -0.77763
H         -1.06849        3.06452       -0.34958
H         -1.05493       -3.03118       -0.55169
H          0.85385        4.57182       -0.77331
H          0.89938       -4.51097       -0.92286
H          3.12527        3.55424       -1.15110
H          3.17819       -3.46640       -1.14232
H          3.34688        1.08007       -1.12480
H          3.37713       -0.98991       -1.01149
C         -2.13230        0.06600       -1.77233
O         -2.57121        0.10720       -2.84210
C         -2.67315        1.19414        0.49515
C         -2.61816       -1.28584        0.43061
O         -3.46992        1.96018        0.85783
O         -3.34931       -2.11634        0.78143
H          1.71923       -0.72600        2.34350
O          2.44043       -0.07092        2.29327
H          1.97242        0.75695        2.48176
O          4.70156        0.10891        0.60445
H          3.90981        0.03160        1.17671
H          5.23172       -0.66534        0.83648
38
[(1-H+)-CO]- with 1 H2O Conformer 1
Mn        -0.29828       -1.01641        0.05345
C         -0.21450       -1.15548       -1.81920
C         -0.95781       -2.67307        0.21998
C          1.35036       -1.71486        0.31296
O         -0.31216       -1.24829       -2.95749
O         -1.37722       -3.74779        0.32797
O          2.33422       -2.27663        0.54585
C         -0.85580        1.83120        0.02271
C          1.45244        1.48368       -0.35635
C         -0.62401        3.22040        0.18861
C         -2.13853        1.22994       -0.01209
C          1.71387        2.83784       -0.21203
C          0.65083        3.71465        0.09198
H         -1.46189        3.88451        0.39149
C         -3.37250        1.93203        0.03358
H          2.73037        3.19577       -0.35055
H          0.83735        4.77944        0.22568
C         -3.32646       -0.78267       -0.31845
C         -4.55831        1.26087       -0.10580
H         -3.36630        3.01258        0.16358
C         -4.54707       -0.14336       -0.30083
H         -3.27440       -1.86266       -0.45754
H         -5.50084        1.80513       -0.07777
H         -5.46309       -0.71390       -0.42753
N         -2.15098       -0.14895       -0.16868
N          0.21630        0.97501       -0.18231
C          2.55165        0.56255       -0.83888
O          2.28245       -0.17588       -1.82420
N          3.68515        0.67594       -0.17601
C          4.73571       -0.18196       -0.67749
H          4.46893       -1.25348       -0.63972
H          4.99205        0.02881       -1.73152
H          5.64896       -0.04352       -0.08109
C         -0.49584       -0.70984        1.86868
O         -0.66355       -0.52599        2.99028
O          2.88809        0.22860        2.50116
H          2.98456       -0.73269        2.48390
H          3.20916        0.49272        1.60106
41
[(1-H+)-CO]- with 2 H2O Conformer 1
Mn        -0.37177       -1.08877        0.09772
C         -0.37944       -1.54146       -1.72800
C         -1.08301       -2.66831        0.55599
C          1.25474       -1.83004        0.39979
O         -0.51185       -1.80711       -2.83441
O         -1.53269       -3.69516        0.84714
O          2.20556       -2.42076        0.68746
C         -0.83706        1.71392       -0.51677
C          1.44699        1.20307       -0.84199
C         -0.56307        3.08782       -0.73855
C         -2.13560        1.17898       -0.33461
C          1.75413        2.53934       -1.04785
C          0.72131        3.49822       -0.98268
H         -1.37833        3.80795       -0.71594
C         -3.34012        1.93231       -0.35935
H          2.77903        2.81602       -1.28130
H          0.93828        4.55306       -1.14586
C         -3.40777       -0.79126       -0.09704
C         -4.55373        1.30644       -0.26147
H         -3.28952        3.01443       -0.46357
C         -4.60210       -0.10566       -0.13817
H         -3.40302       -1.87598        0.00888
H         -5.47304        1.88930       -0.28359
H         -5.54248       -0.64551       -0.06824
N         -2.20358       -0.19886       -0.17863
N          0.20112        0.79557       -0.52952
C          2.50803        0.15850       -1.10197
O          2.23941       -0.71467       -1.96786
N          3.61560        0.32245       -0.40537
H          1.58091        1.87192        2.59741
C          4.64867       -0.64307       -0.70945
H          4.33232       -1.68418       -0.52194
H          4.96291       -0.60628       -1.76780
H          5.53673       -0.44590       -0.09247
C         -0.47143       -0.52775        1.85553
O         -0.58277       -0.25256        2.96719
O          0.81945        2.44876        2.82810
O          2.96663        0.76302        2.23698
H          0.32264        1.91889        3.46350
H          2.80553       -0.14974        2.51183
H          3.23697        0.68285        1.27371
35
[(1-H+)-CO]- 
Mn        -0.16415       -1.02093        0.13530
C          0.08155       -1.10445       -1.73035
C         -0.83752       -2.67555        0.22287
C          1.46705       -1.73932        0.48530
O          0.09460       -1.15401       -2.87555
O         -1.26898       -3.74977        0.28453
O          2.42130       -2.31743        0.78457
C         -0.72824        1.83379        0.09398
C          1.60800        1.50136       -0.08360
C         -0.52204        3.22616        0.26819
C         -2.00172        1.22646       -0.03798
C          1.84288        2.86058        0.06803
C          0.75253        3.73084        0.27162
H         -1.37907        3.88516        0.39218
C         -3.23949        1.92391       -0.06957
H          2.86584        3.22310        0.01953
H          0.91875        4.79879        0.40806
C         -3.15998       -0.78738       -0.43222
C         -4.41126        1.25031       -0.28992
H         -3.24676        3.00321        0.06981
C         -4.38210       -0.15303       -0.49072
H         -3.09639       -1.86662       -0.57186
H         -5.35567        1.79141       -0.31855
H         -5.28571       -0.72642       -0.67895
N         -1.99838       -0.15146       -0.20449
N          0.36375        0.98460       -0.01863
C          2.75637        0.58000       -0.43759
O          2.54280       -0.22523       -1.39301
N          3.83216        0.76789        0.29125
C          4.95719       -0.07565       -0.04256
H          4.78008       -0.72487       -0.91585
H          5.85474        0.53285       -0.25018
H          5.22746       -0.72869        0.80529
C         -0.45899       -0.74191        1.93267
O         -0.65315       -0.55464        3.05099
37
[1]0 with 1 H2O Conformer 2
Mn         0.22037       -0.94894       -0.24128
C         -0.46268       -1.57883        1.31010
C          0.56707       -2.58457       -0.82156
C         -1.26936       -1.11032       -1.22663
O         -0.92076       -2.06261        2.27084
O          0.77662       -3.67035       -1.20370
O         -2.19407       -1.31468       -1.91082
C          1.35471        1.73397        0.00671
C         -0.95382        1.89434        0.06850
C          1.47674        3.12391       -0.00487
C          2.51121        0.83535        0.03013
C         -0.90325        3.27981        0.03847
C          0.33695        3.90728       -0.00574
H          2.45726        3.59100       -0.01734
C          3.83075        1.28005        0.10129
H         -1.82871        3.85058        0.06562
H          0.41168        4.99179       -0.02772
C          3.21090       -1.37388        0.09519
C          4.85759        0.35279        0.17577
H          4.05738        2.34222        0.10495
C          4.54064       -1.00231        0.18297
H          2.92811       -2.42409        0.09057
H          5.89181        0.68403        0.23366
H          5.30977       -1.76717        0.24985
N          2.20548       -0.48410        0.01119
N          0.14702        1.11672        0.02127
C         -2.28739        1.22879        0.25387
O         -2.53917        0.60506        1.28646
N         -3.17175        1.43110       -0.73327
H         -2.85871        1.88674       -1.58397
C         -4.48210        0.81355       -0.70712
H         -5.06083        1.18270       -1.55691
H         -4.39967       -0.27976       -0.77227
H         -5.00472        1.07224        0.22116
O         -3.76725       -1.95753        1.29807
H         -3.45543       -1.03316        1.29387
H         -3.03330       -2.41826        1.72693
37
[1]0 with 1 H2O Conformer 1
Mn        -0.26939       -1.04783       -0.00771
C         -0.61167       -2.02719       -1.49265
C         -0.78967       -2.27018        1.18627
C          1.33220       -1.81979        0.13436
O         -0.85449       -2.71196       -2.40472
O         -1.13269       -3.09283        1.94202
O          2.30013       -2.46745        0.24396
C         -0.79768        1.83094       -0.09947
C          1.47360        1.49097       -0.38393
C         -0.60621        3.20283        0.04831
C         -2.12280        1.20810       -0.04405
C          1.73519        2.84765       -0.23965
C          0.67788        3.71886       -0.01169
H         -1.45254        3.85988        0.22821
C         -3.31872        1.92559       -0.05939
H          2.76081        3.20352       -0.30628
H          0.85178        4.78478        0.11570
C         -3.27841       -0.80115        0.01233
C         -4.52117        1.23708       -0.03229
H         -3.31190        3.01103       -0.10745
C         -4.50162       -0.15431        0.00209
H         -3.21699       -1.88786        0.03117
H         -5.46314        1.78042       -0.04579
H         -5.41899       -0.73650        0.01734
N         -2.10813       -0.14203       -0.00608
N          0.23581        0.97012       -0.29181
C          2.63052        0.59130       -0.72854
O          2.75565        0.13334       -1.86014
N          3.52976        0.44895        0.26369
H          3.21138        0.66027        1.21113
C          4.72344       -0.34581        0.07066
H          5.33724       -0.28435        0.97295
H          4.47713       -1.39728       -0.12783
H          5.30030        0.04081       -0.77760
O          1.64489        0.53727        2.61696
H          1.11969        1.35207        2.56389
H          1.08081       -0.12652        2.17779
34
[1]0 
Mn         0.21909       -1.03720       -0.13702
C          0.30592       -2.03619        1.37406
C          0.88686       -2.27015       -1.23807
C         -1.37102       -1.72582       -0.54922
O          0.36387       -2.74078        2.30247
O          1.33266       -3.09646       -1.93568
O         -2.36228       -2.27115       -0.84523
C          0.72161        1.84204       -0.11137
C         -1.56207        1.50608        0.08050
C          0.53479        3.20886       -0.31761
C          2.04960        1.22681       -0.02797
C         -1.81724        2.85476       -0.12672
C         -0.75056        3.71994       -0.34469
H          1.38795        3.86514       -0.46484
C          3.23993        1.95273        0.01853
H         -2.84192        3.21817       -0.09724
H         -0.92055        4.78039       -0.51520
C          3.20877       -0.76902        0.20166
C          4.44071        1.27596        0.16100
H          3.22920        3.03752       -0.04100
C          4.42521       -0.11252        0.26204
H          3.14967       -1.85358        0.27538
H          5.37760        1.82670        0.20215
H          5.34088       -0.68443        0.38608
N          2.04062       -0.12242        0.05296
N         -0.31806        0.98585        0.05050
C         -2.70200        0.60737        0.47685
O         -2.68507       -0.00802        1.53766
N         -3.74507        0.60259       -0.37529
H         -3.66005        1.07645       -1.26727
C         -4.92361       -0.19330       -0.10845
H         -5.64752       -0.02829       -0.91002
H         -4.67261       -1.26088       -0.06372
H         -5.37716        0.09670        0.84709
41
[1-CO2H]- with 1 H2O Conformer 2
Mn        -0.32985       -1.01696       -0.09035
C         -0.26095       -1.40785       -1.87184
C         -1.02106       -2.59860        0.29371
C          1.26355       -1.70835        0.28379
O         -0.28224       -1.71459       -2.98870
O         -1.46585       -3.64555        0.55455
O          2.26201       -2.22806        0.58634
C         -0.79359        1.85095       -0.14925
C          1.49138        1.44629       -0.50169
C         -0.51204        3.22439        0.07516
C         -2.09810        1.29691       -0.19442
C          1.81957        2.77336       -0.28264
C          0.77911        3.67847        0.03712
H         -1.32941        3.90958        0.29266
C         -3.30462        2.04522       -0.16217
H          2.84847        3.10446       -0.40152
H          1.00064        4.72782        0.22485
C         -3.35100       -0.66739       -0.51472
C         -4.51310        1.41709       -0.31725
H         -3.26190        3.12544       -0.03452
C         -4.55050        0.01593       -0.51875
H         -3.33015       -1.75038       -0.65018
H         -5.43550        1.99561       -0.30056
H         -5.48484       -0.51917       -0.66596
N         -2.15601       -0.08111       -0.32945
N          0.24462        0.95940       -0.37590
C          2.55138        0.53644       -1.06373
O          2.40565       -0.00091       -2.16063
N          3.67931        0.44770       -0.32904
H          3.42897       -0.48119        2.57445
C          4.74653       -0.42817       -0.75744
H          5.10601       -0.13702       -1.75150
H          5.57538       -0.34990       -0.04748
H          4.41692       -1.47642       -0.80760
C         -0.46394       -0.46351        1.88799
O          0.41520       -0.01092        2.61446
O         -1.67593       -0.59972        2.51365
O          3.11847        0.42970        2.46286
H         -2.31081       -0.89301        1.83783
H          2.13848        0.32750        2.43052
H          3.59431        0.65203        0.67495
41
[1-CO2H]- with 1 H2O Conformer 1
Mn        -0.43011       -1.07397       -0.11629
C         -0.37438       -1.38978       -1.91060
C         -1.28655       -2.58640        0.19743
C          1.05892       -1.97900        0.23449
O         -0.37071       -1.63817       -3.04357
O         -1.83591       -3.59251        0.40938
O          1.95596       -2.66720        0.52296
C         -0.61223        1.84877       -0.33200
C          1.62494        1.22077       -0.66289
C         -0.22443        3.21560       -0.38157
C         -1.95839        1.41291       -0.24581
C          2.04643        2.53721       -0.75494
C          1.08325        3.56341       -0.58557
H         -0.98051        3.98976       -0.26738
C         -3.08508        2.27891       -0.19143
H          3.09537        2.75741       -0.94081
H          1.37764        4.61068       -0.62712
C         -3.40393       -0.43205       -0.21075
C         -4.35470        1.76187       -0.15160
H         -2.93680        3.35670       -0.18488
C         -4.53550        0.36243       -0.16711
H         -3.50062       -1.51784       -0.21475
H         -5.21444        2.42941       -0.11270
H         -5.52243       -0.09195       -0.14220
N         -2.15424        0.04561       -0.24750
N          0.35649        0.84752       -0.41306
C          2.66082        0.15135       -0.88811
O          2.67174       -0.54293       -1.90178
N          3.59755        0.07876        0.07975
H          2.15502        1.69272        3.07839
C          4.68263       -0.87252       -0.00257
H          5.28853       -0.69818       -0.90107
H          5.31906       -0.75932        0.87902
H          4.30119       -1.90130       -0.03925
C         -0.60185       -0.64964        1.88901
O         -1.53165       -0.93419        2.62236
O          0.43350        0.03129        2.49690
O          2.65042        1.86018        2.26118
H          1.08644        0.24503        1.80818
H          2.10301        2.49019        1.76399
H          3.47604        0.64802        0.91824
41
[1-CO2H]- C-OH bond cleavage TS with 1 H2O Conformer 2
Mn         0.19809       -0.75561        0.40988
C         -0.01127       -0.45473        2.18905
C          1.03817       -2.31489        0.68639
C         -1.31847       -1.71574        0.31132
O         -0.11010       -0.23812        3.31881
O          1.55143       -3.31991        0.94186
O         -2.23943       -2.41777        0.28187
C          0.48135        2.08056       -0.26099
C         -1.80747        1.56360       -0.13499
C          0.15394        3.35749       -0.78704
C          1.80663        1.65204        0.00811
C         -2.17261        2.78977       -0.65444
C         -1.15016        3.70920       -1.00090
H          0.95337        4.05382       -1.03186
C          2.96133        2.47168       -0.10239
H         -3.22507        3.04816       -0.74569
H         -1.40106        4.68443       -1.41378
C          3.15829       -0.11449        0.75844
C          4.19583        1.97496        0.22797
H          2.86022        3.50215       -0.43631
C          4.31054        0.64195        0.68090
H          3.20455       -1.15013        1.09277
H          5.07789        2.60861        0.14908
H          5.26762        0.20847        0.95832
N          1.94117        0.34525        0.43412
N         -0.52788        1.16730        0.02894
C         -2.89479        0.67803        0.40104
O         -2.91179        0.31579        1.57518
N         -3.86781        0.36565       -0.48035
H          1.19835       -2.84627       -2.02429
C         -5.00762       -0.43402       -0.08852
H         -5.59041        0.06800        0.69461
H         -5.64653       -0.58769       -0.96166
H         -4.68351       -1.40962        0.29568
C          0.36803       -0.80724       -1.54017
O          0.26902       -0.40268       -2.61538
O          0.04869       -3.20532       -2.02736
O          2.28825       -2.31659       -1.93791
H         -0.24858       -3.02022       -2.92805
H          2.40098       -1.87804       -2.79133
H         -3.77737        0.66909       -1.44276
41
[1-CO2H]- C-OH bond cleavage TS with 1 H2O Conformer 1
Mn        -0.38228       -1.02168       -0.02614
C         -0.32508       -1.39031       -1.82362
C         -1.07400       -2.63713        0.28778
C          1.24112       -1.71097        0.34901
O         -0.40528       -1.64625       -2.94258
O         -1.51547       -3.69172        0.48656
O          2.22288       -2.24801        0.64600
C         -0.83715        1.82326       -0.21166
C          1.43718        1.38299       -0.61223
C         -0.54791        3.20742       -0.09926
C         -2.14315        1.27122       -0.18680
C          1.76846        2.72229       -0.51038
C          0.74230        3.65084       -0.22176
H         -1.35605        3.91075        0.09168
C         -3.34843        2.01981       -0.13781
H          2.79455        3.03800       -0.68220
H          0.97111        4.71088       -0.12372
C         -3.40789       -0.70910       -0.35931
C         -4.56089        1.38523       -0.20438
H         -3.30149        3.10439       -0.05921
C         -4.60489       -0.02553       -0.33001
H         -3.39586       -1.79581       -0.44811
H         -5.48274        1.96360       -0.17126
H         -5.54426       -0.56765       -0.39652
N         -2.20751       -0.11092       -0.28178
N          0.19153        0.91846       -0.40795
C          2.47826        0.42413       -1.12860
O          2.27944       -0.18189       -2.18865
N          3.60119        0.36393       -0.40272
H          2.04067        0.63896        2.39737
C          4.63929       -0.55411       -0.80925
H          4.25502       -1.57573       -0.95092
H          5.10732       -0.24102       -1.75259
H          5.40917       -0.57367       -0.02930
C         -0.72647       -0.60849        1.84056
O         -1.31905       -0.65738        2.82731
O          0.95681        0.75065        2.58470
O          3.37121        0.49298        2.19668
H          0.84961        0.57973        3.53035
H          3.48124       -0.46215        2.29816
H          3.52337        0.55509        0.66317
44
[1-CO2H]- C-OH bond cleavage TS with 2 H2O Conformer 2
Mn         0.51699       -1.20048        0.10221
C          1.06798       -1.80647       -1.53852
C          0.21440       -2.84269        0.74967
C          2.19407       -1.28865        0.74660
O          1.36434       -2.19738       -2.57914
O          0.00504       -3.89306        1.19082
O          3.25168       -1.43249        1.19668
C         -0.80951        1.23027       -0.69087
C          1.50041        1.67323       -0.54359
C         -1.07746        2.62169       -0.67079
C         -1.80297        0.22753       -0.84765
C          1.28973        3.03506       -0.56758
C         -0.04633        3.51982       -0.59752
H         -2.11718        2.95365       -0.65265
C         -3.15415        0.47079       -1.19675
H          2.13841        3.71517       -0.58933
H         -0.24260        4.59002       -0.56621
C         -2.20510       -2.08144       -0.92844
C         -4.00024       -0.58481       -1.42604
H         -3.51476        1.49548       -1.25747
C         -3.51708       -1.90644       -1.31455
H         -1.79558       -3.08413       -0.80406
H         -5.03819       -0.40152       -1.70078
H         -4.15126       -2.76901       -1.50207
N         -1.36842       -1.06283       -0.67802
N          0.49788        0.76402       -0.56232
C          2.90315        1.14545       -0.61689
O          3.22201        0.28065       -1.43101
N          3.76559        1.71357        0.25634
H         -2.56847        0.19911        2.05544
C          5.16171        1.35063        0.33209
H          5.35630        0.58615       -0.42482
H          5.80591        2.21773        0.13972
H          5.40528        0.94185        1.32044
C          0.02856       -0.36265        1.77313
O          0.17683        0.24907        2.73640
O         -2.32610       -0.86557        2.19064
O         -2.78422        1.55755        1.97592
H         -2.16739       -0.91998        3.14303
H         -1.91962        1.88376        1.69770
H          3.39961        2.37955        0.92702
O         -4.22312        3.00638        0.33378
H         -3.71227        2.38813        0.96551
H         -4.04286        3.88359        0.69469
38
[1-CO2H]- Conformer 2
Mn        -0.17280       -1.00779       -0.08811
C         -0.06597       -1.26659       -1.88800
C         -0.85082       -2.60965        0.21064
C          1.41651       -1.74324        0.21965
O         -0.01450       -1.48239       -3.02678
O         -1.28523       -3.67258        0.42474
O          2.39522       -2.32629        0.46206
C         -0.71645        1.86838       -0.07042
C          1.59803        1.53475       -0.21893
C         -0.49537        3.25604        0.14433
C         -2.00191        1.27778       -0.15790
C          1.86807        2.87534        0.00384
C          0.77733        3.75514        0.19744
H         -1.34824        3.91759        0.28331
C         -3.22793        1.99763       -0.16917
H          2.89503        3.23276       -0.01320
H          0.94829        4.81582        0.37395
C         -3.20171       -0.71797       -0.47408
C         -4.41760        1.33967       -0.34057
H         -3.21568        3.08029       -0.05904
C         -4.41749       -0.06542       -0.51412
H         -3.15611       -1.80179       -0.59253
H         -5.35299        1.89710       -0.35508
H         -5.33502       -0.62664       -0.66968
N         -2.02357       -0.10234       -0.27593
N          0.36258        1.00807       -0.22614
C          2.75054        0.64513       -0.59094
O          2.80233        0.06963       -1.67492
N          3.74867        0.59669        0.31802
C          4.92619       -0.21303        0.09840
H          5.39646        0.04741       -0.85736
H          5.63907       -0.02695        0.90592
H          4.67408       -1.28240        0.08032
C         -0.24557       -0.58693        1.92363
O          0.68050       -0.24101        2.63583
O         -1.46529       -0.69263        2.56052
H         -2.11603       -0.91096        1.87182
H          3.59799        1.01546        1.22836
38
[1-CO2H]- Conformer 1
Mn        -0.20438       -1.00627       -0.11659
C          0.00704       -1.17532       -1.91951
C         -0.91457       -2.61610        0.04055
C          1.34915       -1.77497        0.27147
O          0.11321       -1.33209       -3.06378
O         -1.36465       -3.68492        0.15916
O          2.30615       -2.37612        0.56248
C         -0.67854        1.88668       -0.06438
C          1.63650        1.51887       -0.21353
C         -0.43377        3.27333        0.12618
C         -1.97414        1.31814       -0.16026
C          1.92434        2.85786       -0.02392
C          0.84448        3.75776        0.16343
H         -1.27616        3.95108        0.25049
C         -3.18681        2.05928       -0.13276
H          2.95591        3.20095       -0.05613
H          1.03039        4.81900        0.31896
C         -3.21048       -0.65263       -0.44743
C         -4.39245        1.41920       -0.26653
H         -3.15501        3.14008       -0.01090
C         -4.42023        0.01812       -0.43521
H         -3.18793       -1.73619       -0.56716
H         -5.31891        1.99149       -0.24759
H         -5.35134       -0.53061       -0.54973
N         -2.02105       -0.05366       -0.31421
N          0.39068        1.00146       -0.18581
C          2.77900        0.59807       -0.54411
O          2.84998        0.00382       -1.61599
N          3.73981        0.52816        0.40316
C          4.91495       -0.29530        0.22421
H          5.43711       -0.02720       -0.70256
H          5.58935       -0.13677        1.06955
H          4.64546       -1.35892        0.17445
C         -0.55154       -0.74659        1.89481
O         -1.48300       -1.18640        2.54491
O          0.35425        0.01087        2.61135
H          1.00796        0.33643        1.96956
H          3.60161        1.01595        1.28053
40
[1]0 CO2 binding TS with 1 H2O 
Mn        -0.31689       -0.99030       -0.10544
C         -0.08848       -1.11728       -2.07277
C         -0.90817       -2.71899       -0.04100
C          1.26307       -1.74306        0.40229
O         -0.13736       -1.26417       -3.20393
O         -1.24156       -3.82182       -0.01314
O          2.18199       -2.32003        0.79883
C         -0.79242        1.87901       -0.16253
C          1.46820        1.44393       -0.50643
C         -0.56468        3.24936       -0.13825
C         -2.12888        1.27602       -0.11104
C          1.76226        2.80562       -0.46942
C          0.73688        3.71627       -0.26872
H         -1.39050        3.94664       -0.02952
C         -3.30501        2.00295        0.04317
H          2.79145        3.12639       -0.61180
H          0.94110        4.78411       -0.23669
C         -3.32429       -0.70359       -0.31752
C         -4.52123        1.33539        0.00370
H         -3.27493        3.07818        0.19529
C         -4.53474       -0.03989       -0.19311
H         -3.29365       -1.78234       -0.45340
H         -5.45028        1.88804        0.12281
H         -5.46403       -0.60043       -0.24115
N         -2.14703       -0.06668       -0.27293
N          0.22195        0.99305       -0.30411
C          2.54048        0.44843       -0.88526
O          2.35800       -0.20966       -1.93389
N          3.56093        0.42485       -0.05188
H          3.13735        0.69451        1.26706
C          4.63217       -0.48833       -0.38441
H          5.14543       -0.19132       -1.31266
H          5.37256       -0.49275        0.42451
H          4.27627       -1.52041       -0.53291
C         -0.37023       -0.67731        1.90992
O         -1.41093       -1.20557        2.27915
O          0.41161       -0.00635        2.68256
O          2.65058        0.85123        2.24967
H          1.39526        0.35570        2.34885
H          2.59700        1.81238        2.37223
36
[1-CO]0 CO evolution TS
Mn        -0.19467       -0.98645       -0.12957
C          0.02704       -1.46805       -1.86087
C         -0.84324       -2.56330        0.35887
C          1.38403       -1.65496        0.37182
O          0.18710       -1.85356       -2.94668
O         -1.25853       -3.60816        0.67707
O          2.36385       -2.19579        0.70404
C         -0.76335        1.86671        0.02441
C          1.52677        1.58525       -0.18104
C         -0.60241        3.23243        0.26298
C         -2.07837        1.22701       -0.06647
C          1.75552        2.93261        0.06212
C          0.67103        3.77054        0.29833
H         -1.46745        3.86793        0.43016
C         -3.28359        1.93048       -0.04705
H          2.77414        3.31404        0.05095
H          0.81855        4.82978        0.49526
C         -3.20762       -0.77189       -0.39496
C         -4.47539        1.24185       -0.20278
H         -3.29242        3.00963        0.07772
C         -4.43718       -0.13761       -0.38708
H         -3.13822       -1.84814       -0.53913
H         -5.42230        1.77658       -0.18966
H         -5.34461       -0.71983       -0.52329
N         -2.04653       -0.11611       -0.23140
N          0.29435        1.04031       -0.17231
C          2.69116        0.71444       -0.56992
O          2.72651        0.16373       -1.66478
N          3.67342        0.66040        0.35319
C          4.87329       -0.12621        0.17606
H          4.77365       -0.70031       -0.74892
H          5.76086        0.51517        0.10589
H          5.00024       -0.82033        1.01430
C         -0.45864       -0.42865        2.42495
O         -0.17440       -1.11601        3.30011
H          3.52489        1.11911        1.24535
39
[1-CO]0 with 1 H2O
Mn        -0.34529       -1.05493        0.08278
C         -0.31164       -1.37065       -1.75696
C         -1.09324       -2.65646        0.40440
C          1.26655       -1.81719        0.38297
O         -0.37222       -1.54705       -2.88738
O         -1.56615       -3.69141        0.61124
O          2.23838       -2.38969        0.63179
C         -0.75373        1.80498       -0.16053
C          1.53143        1.33872       -0.48566
C         -0.45161        3.18780       -0.06986
C         -2.06718        1.27197       -0.14757
C          1.86746        2.67612       -0.42250
C          0.84064        3.62338       -0.18292
H         -1.25770        3.89935        0.09650
C         -3.25847        2.04256       -0.15844
H          2.89986        2.98049       -0.57540
H          1.07580        4.68312       -0.10657
C         -3.36259       -0.69136       -0.25084
C         -4.48044        1.42482       -0.21771
H         -3.19449        3.12846       -0.13737
C         -4.54661        0.01376       -0.27580
H         -3.37060       -1.78014       -0.28921
H         -5.39213        2.01944       -0.23222
H         -5.49365       -0.51539       -0.33428
N         -2.15379       -0.10773       -0.17622
N          0.27433        0.88055       -0.31148
C          2.59926        0.35657       -0.87687
O          2.48395       -0.34103       -1.88459
N          3.69210        0.36819       -0.08901
C          4.81372       -0.50124       -0.36536
H          5.17065       -0.34272       -1.38953
H          5.62325       -0.26658        0.33090
H          4.54478       -1.56139       -0.25756
C         -0.49778       -0.58390        1.88068
O         -0.65926       -0.30723        2.98159
O          2.25757        1.00418        2.38566
H          2.41282        1.05173        3.34181
H          3.58076        0.76650        0.84389
H          1.71166        1.78193        2.18768
36
[1-CO]0
Mn        -0.21960       -1.03581        0.12703
C         -0.07125       -1.18716       -1.73328
C         -0.93793       -2.67397        0.29150
C          1.39903       -1.78665        0.42869
O         -0.05752       -1.25714       -2.87620
O         -1.39200       -3.73132        0.40605
O          2.37854       -2.34933        0.66892
C         -0.71244        1.83044        0.05621
C          1.60833        1.46845       -0.11922
C         -0.47364        3.21533        0.24583
C         -2.00380        1.25478       -0.05328
C          1.88247        2.80911        0.04902
C          0.80339        3.70404        0.26140
H         -1.31880        3.88639        0.38449
C         -3.21772        1.98755       -0.09964
H          2.90668        3.16643       -0.02647
H          0.98937        4.76540        0.41192
C         -3.22091       -0.73637       -0.35547
C         -4.41149        1.33762       -0.27663
H         -3.19256        3.07146       -0.01201
C         -4.42465       -0.06823       -0.41885
H         -3.18930       -1.82046       -0.45752
H         -5.34011        1.90400       -0.31829
H         -5.34676       -0.62226       -0.57077
N         -2.04027       -0.12170       -0.16664
N          0.35868        0.95250       -0.07251
C          2.72654        0.54909       -0.51571
O          2.62503       -0.18222       -1.50039
N          3.82597        0.61986        0.26347
C          5.01804       -0.15977        0.01754
H          4.82953       -0.81280       -0.83859
H          5.87406        0.48850       -0.20804
H          5.26192       -0.77675        0.89047
C         -0.42779       -0.69392        1.93831
O         -0.55561       -0.45934        3.05442
H          3.80083        1.22336        1.07781
40
[1-MeCN]0  
Mn        -0.18355       -1.03717       -0.12739
C          0.02053       -1.29690       -1.88017
C         -0.89535       -2.66154        0.08538
C          1.41064       -1.78362        0.25893
O          0.10162       -1.45225       -3.02283
O         -1.34560       -3.72192        0.22216
O          2.37323       -2.35980        0.54644
C         -0.67717        1.82632       -0.24565
C          1.64489        1.47096       -0.29979
C         -0.45235        3.21983       -0.10315
C         -1.96619        1.24374       -0.35695
C          1.91027        2.81811       -0.15574
C          0.82048        3.71611       -0.04122
H         -1.30428        3.89330       -0.03612
C         -3.18078        1.97452       -0.43370
H          2.93794        3.17333       -0.17344
H          0.99489        4.78400        0.07492
C         -3.17903       -0.75262       -0.60861
C         -4.37383        1.31992       -0.59808
H         -3.15930        3.06068       -0.37685
C         -4.38490       -0.09010       -0.69807
H         -3.14597       -1.83953       -0.68080
H         -5.30239        1.88475       -0.66191
H         -5.30570       -0.64969       -0.83834
N         -1.99868       -0.13568       -0.42858
N          0.39905        0.94779       -0.30454
C          2.79983        0.55488       -0.59030
O          2.81608       -0.15690       -1.59192
N          3.80821        0.61928        0.30741
H          3.69644        1.22206        1.11471
C          5.02681       -0.14640        0.17762
H          5.88886        0.50559       -0.01426
H          5.21700       -0.72331        1.09011
H          4.90905       -0.83613       -0.66240
N         -0.47633       -0.58135        1.85292
C         -0.64299       -0.31373        2.96561
C         -0.85014        0.01964        4.35520
H          0.05055       -0.21630        4.93271
H         -1.06879        1.08869        4.45295
H         -1.69251       -0.55599        4.75446
35
[1-Br]-
Mn         0.14397       -0.71631        0.66545
Br        -0.13468       -1.71383       -1.80484
C          0.38047       -0.09282        2.29191
C          0.73198       -2.33948        1.10357
C         -1.48669       -1.32115        1.10347
O          0.55068        0.33072        3.36134
O          1.09040       -3.40367        1.40058
O         -2.47531       -1.81190        1.46686
C          0.80365        1.97979       -0.20771
C         -1.52873        1.85543        0.00988
C          0.71269        3.38861       -0.31155
C          2.03977        1.27822       -0.25319
C         -1.65884        3.22585       -0.05816
C         -0.49880        4.01940       -0.21499
H          1.62188        3.97204       -0.44165
C          3.28234        1.85848       -0.61367
H         -2.65357        3.66314       -0.03134
H         -0.56990        5.10364       -0.27435
C          3.10496       -0.79145        0.01791
C          4.41819        1.09091       -0.65729
H          3.32776        2.91271       -0.87845
C          4.33597       -0.28226       -0.33735
H          3.00438       -1.84634        0.27104
H          5.36908        1.53588       -0.94583
H          5.20662       -0.93212       -0.36659
N          1.97936       -0.05860        0.07459
N         -0.33630        1.20416       -0.01205
C         -2.82369        1.09318       -0.01393
O         -3.78205        1.41674        0.68448
N         -2.88485        0.11295       -0.94157
H         -2.02083       -0.19941       -1.38585
C         -4.05683       -0.72073       -1.06720
H         -3.83832       -1.52514       -1.77694
H         -4.33394       -1.16408       -0.10099
H         -4.91451       -0.14533       -1.43892
27
[3]0 
Mn        -1.12023       -0.16211       -0.08776
C         -1.80153        0.21751        1.54339
C         -2.21039       -1.54778       -0.30130
C         -2.29923        0.81869       -1.00868
O         -2.28882        0.49574        2.56704
O         -2.94232       -2.45039       -0.43427
O         -3.08930        1.45765       -1.58645
C          1.61110        0.87177       -0.06803
C          0.07849        2.61374       -0.03962
C          2.67359        1.77498       -0.05026
C          1.77449       -0.58386       -0.06516
C          1.08419        3.56379       -0.01639
H         -0.96923        2.90789       -0.03032
C          2.40847        3.13479       -0.02740
H          3.70056        1.41984       -0.05111
C          3.01326       -1.22206       -0.06677
H          0.82772        4.61948        0.00771
H          3.22636        3.85170       -0.01404
C          0.67758       -2.62711       -0.02199
C          3.06517       -2.60701       -0.04554
H          3.93201       -0.64237       -0.08374
C          1.87295       -3.32445       -0.01918
H         -0.27203       -3.15693       -0.00311
H          4.02429       -3.11972       -0.04781
H          1.86213       -4.41095        0.00048
N          0.61175       -1.28385       -0.04752
N          0.32377        1.29269       -0.07148
54
[3-3]0
Mn         0.90200       -0.44900       -1.17200
C          1.65900       -0.52400       -2.76000
C         -0.59100        0.22500       -1.85000
C          0.18500       -2.06100       -1.37800
O          2.08700       -0.59100       -3.84400
O         -1.52900        0.65500       -2.40000
O         -0.27900       -3.11000       -1.60500
C          3.41400       -0.03600        0.23600
C          2.95500       -2.30400        0.06300
C          4.63200       -0.30800        0.86200
C          2.93200        1.30900       -0.05300
C          4.14400       -2.64100        0.68200
H          2.26800       -3.07700       -0.27400
C          5.00200       -1.62100        1.09200
H          5.28500        0.50700        1.16400
C          3.61800        2.47500        0.29200
H          4.39000       -3.68800        0.83600
H          5.94700       -1.84900        1.58100
C          1.22100        2.55700       -1.00300
C          3.06900        3.70800       -0.01700
H          4.57400        2.41500        0.80600
C          1.84500        3.74800       -0.68300
H          0.26800        2.55500       -1.52900
H          3.58900        4.62500        0.25100
H          1.37200        4.69000       -0.95400
N          1.73200        1.35000       -0.68800
N          2.57500       -1.03000       -0.15700
Mn        -0.90200       -0.44900        1.17200
C         -1.65900       -0.52400        2.76000
C          0.59100        0.22500        1.85000
C         -0.18500       -2.06100        1.37800
O         -2.08700       -0.59100        3.84400
O          1.52900        0.65500        2.40000
O          0.28000       -3.10900        1.60400
C         -3.41400       -0.03600       -0.23500
C         -2.95500       -2.30400       -0.06300
C         -4.63200       -0.30800       -0.86100
C         -2.93200        1.30900        0.05300
C         -4.14400       -2.64100       -0.68100
H         -2.26800       -3.07700        0.27400
C         -5.00200       -1.62100       -1.09200
H         -5.28500        0.50600       -1.16400
C         -3.61800        2.47500       -0.29200
H         -4.39000       -3.68900       -0.83500
H         -5.94700       -1.85000       -1.58000
C         -1.22100        2.55700        1.00200
C         -3.07000        3.70800        0.01700
H         -4.57400        2.41500       -0.80600
C         -1.84500        3.74800        0.68300
H         -0.26800        2.55600        1.52900
H         -3.59000        4.62400       -0.25200
H         -1.37300        4.69000        0.95300
N         -1.73200        1.35000        0.68800
N         -2.57500       -1.03000        0.15700
52
[3-3]0 after CO dissociation 
Mn         0.91500       -0.80200       -0.98300
C          1.60600       -1.38700       -2.50100
C         -0.61200       -0.39200       -1.78800
C          0.25100       -2.37200       -0.50700
O          1.95900       -1.85300       -3.51400
O         -1.56200       -0.12700       -2.42100
O         -0.14900       -3.44600       -0.24100
C          3.41100        0.11300        0.19200
C          3.14800       -2.16700        0.53200
C          4.66600        0.08000        0.80900
C          2.79100        1.32000       -0.32700
C          4.36600       -2.26300        1.17300
H          2.52200       -3.04700        0.39800
C          5.14900       -1.11300        1.31000
H          5.25500        0.99000        0.89600
C          3.35500        2.59400       -0.22100
H          4.69800       -3.22500        1.55400
H          6.11900       -1.15400        1.80000
C          0.95200        2.19300       -1.44100
C          2.68800        3.68600       -0.74600
H          4.31300        2.72600        0.27700
C          1.46000        3.47600       -1.37500
H         -0.00800        2.00700       -1.91900
H          3.11400        4.68400       -0.66800
H          0.89100        4.29800       -1.80300
N          1.58600        1.11700       -0.92800
N          2.65900       -1.00900        0.04300
Mn        -0.91900       -0.53100        1.15400
C         -1.58400       -0.67300        2.77400
C          0.62700       -0.02600        1.84300
O         -1.96900       -0.74700        3.87700
O          1.57100        0.35600        2.42700
C         -3.40800        0.04200       -0.15500
C         -3.12800       -2.25700        0.03400
C         -4.65900       -0.13300       -0.75100
C         -2.79900        1.33600        0.12100
C         -4.35300       -2.50100       -0.55900
H         -2.48500       -3.07100        0.36600
C         -5.13400       -1.41600       -0.96100
H         -5.25400        0.72900       -1.04400
C         -3.34100        2.55400       -0.28800
H         -4.69000       -3.52500       -0.70000
H         -6.10400       -1.57200       -1.42800
C         -1.00700        2.43500        1.11900
C         -2.69100        3.73700        0.02400
H         -4.26900        2.57100       -0.85400
C         -1.50100        3.67200        0.74700
H         -0.07500        2.35400        1.67600
H         -3.10200        4.69200       -0.29200
H         -0.95000        4.56900        1.01900
N         -1.62400        1.27600        0.81400
N         -2.65100       -1.01500        0.22500
73
[(1-1-H+)]- with 2 H2O Conformer 3 (deprotonated)
Mn         1.30700        0.82500       -0.90300
C          2.32800        0.96900       -2.32100
C          0.59900        2.39900       -1.28200
C         -0.05100        0.14400       -1.84300
O          2.92000        1.14200       -3.31700
O          0.20500        3.44800       -1.61700
O         -0.89100       -0.15400       -2.60200
C          3.13000       -0.70400        0.80100
C          2.05800       -2.16100       -0.63200
C          3.82300       -1.75900        1.39800
C          3.36500        0.68900        1.15800
C          2.69500       -3.25500       -0.06600
C          3.58900       -3.05400        0.97900
H          4.54000       -1.56300        2.19000
C          4.29700        1.09600        2.11700
H          2.49000       -4.24900       -0.45800
H          4.10600       -3.89100        1.44300
C          2.89100        2.89700        0.63800
C          4.52000        2.44500        2.32500
H          4.85300        0.35800        2.68900
C          3.81200        3.36500        1.55500
H          2.32000        3.59400        0.03100
H          5.24400        2.77500        3.06700
H          3.96300        4.43600        1.66500
N          2.64100        1.58700        0.44300
N          2.22500       -0.89800       -0.19400
C          1.25800       -2.41500       -1.87800
O          1.73600       -2.13200       -2.98500
N          0.09800       -3.04300       -1.67800
H         -0.19300       -3.17800       -0.68900
C         -0.76600       -3.42500       -2.77000
H         -0.16200       -3.67700       -3.64900
H         -1.35500       -4.30100       -2.47800
H         -1.45200       -2.61000       -3.04200
Mn        -1.13400        0.86900        0.92300
C         -2.15000        1.02500        2.34100
C         -0.22500        2.29200        1.44100
C          0.09300       -0.07400        1.82600
O         -2.73300        1.19200        3.34400
O          0.29500        3.24700        1.87500
O          0.88600       -0.52500        2.55400
C         -3.17000       -0.23300       -0.87500
C         -2.28000       -1.96500        0.38000
C         -4.03500       -1.10500       -1.53400
C         -3.20800        1.20900       -1.09700
C         -3.10000       -2.88500       -0.26700
C         -3.99000       -2.45700       -1.24000
H         -4.74000       -0.73000       -2.27000
C         -4.08400        1.83000       -1.99200
H         -3.03500       -3.93400        0.01900
H         -4.64800       -3.15800       -1.75000
C         -2.42300        3.27300       -0.39100
C         -4.11900        3.21100       -2.07100
H         -4.74400        1.23500       -2.61700
C         -3.28000        3.94900       -1.23900
H         -1.75200        3.82400        0.26200
H         -4.79800        3.70600       -2.76200
H         -3.28100        5.03600       -1.24500
N         -2.35800        1.92800       -0.32400
N         -2.27400       -0.65400        0.06000
C         -1.39000       -2.53400        1.45600
O         -0.36800       -3.17000        1.05900
N         -1.85700       -2.40000        2.67100
C         -1.06000       -3.04600        3.69000
H         -1.56200       -2.96500        4.66400
H         -0.89300       -4.11800        3.48400
H         -0.06000       -2.59000        3.78700
O         -4.44900       -1.21400        2.66100
H         -3.55900       -1.64700        2.71000
H         -4.26900       -0.33600        3.02100
O          4.46800       -1.36500       -2.63700
H          4.46500       -0.44600       -2.93900
H          3.54100       -1.63900       -2.79200
67
[(1-1-H+)]- Conformer 3 (deprotonated)
Mn        -1.05900       -0.81700       -1.14900
C         -1.78000       -0.96500       -2.74800
C         -0.33200       -2.41200       -1.34800
C          0.49300       -0.18800       -1.77300
O         -2.18400       -1.13600       -3.83000
O          0.10300       -3.47400       -1.57800
O          1.49200        0.07400       -2.32400
C         -3.21000        0.80000        0.01100
C         -1.84500        2.17400       -1.25200
C         -4.03100        1.87800        0.34700
C         -3.51500       -0.57000        0.40400
C         -2.62400        3.28300       -0.96000
C         -3.73200        3.13900       -0.13300
H         -4.90600        1.72600        0.97200
C         -4.63100       -0.92400        1.16700
H         -2.34900        4.24900       -1.37900
H         -4.35600        3.99300        0.12100
C         -2.94300       -2.80100        0.15100
C         -4.89200       -2.25800        1.42100
H         -5.29500       -0.15600        1.55600
C         -4.03500       -3.21900        0.88600
H         -2.25900       -3.53000       -0.27500
H         -5.75600       -2.54700        2.01500
H         -4.20600       -4.28200        1.03600
N         -2.65600       -1.50300       -0.07700
N         -2.10000        0.94400       -0.76100
C         -0.72100        2.37300       -2.23300
O         -0.85800        2.06100       -3.41600
N          0.34100        3.00100       -1.70700
H          0.33100        3.14600       -0.68000
C          1.50200        3.32300       -2.50300
H          1.19100        3.55800       -3.52700
H          2.00800        4.19600       -2.07500
H          2.21000        2.48300       -2.54300
Mn         0.92200       -0.82200        1.14300
C          1.64800       -0.95600        2.73900
C          0.02200       -2.30700        1.44900
C         -0.53900        0.01200        1.75700
O          2.05400       -1.10200        3.82500
O         -0.52700       -3.29400        1.75900
O         -1.50600        0.38500        2.29600
C          3.27700        0.45700       -0.05500
C          2.02300        2.08500        1.02900
C          4.25300        1.38900       -0.40300
C          3.42300       -0.96500       -0.34900
C          2.96700        3.05700        0.70200
C          4.09600        2.71200       -0.02500
H          5.13600        1.08200       -0.95600
C          4.51000       -1.50000       -1.04600
H          2.79600        4.08100        1.03100
H          4.84600        3.45600       -0.28500
C          2.57200       -3.09100        0.00800
C          4.61200       -2.86900       -1.21200
H          5.27700       -0.84800       -1.45300
C          3.62600       -3.68400       -0.65900
H          1.78800       -3.70300        0.44600
H          5.45300       -3.29700       -1.75300
H          3.66700       -4.76700       -0.74200
N          2.44200       -1.75700        0.15000
N          2.15400        0.79800        0.64000
C          0.80600        2.57700        1.77400
O         -0.08100        3.12100        1.04600
N          0.87000        2.48300        3.07500
C         -0.27600        3.05600        3.74900
H         -0.12400        3.03500        4.83700
H         -0.46600        4.10500        3.45700
H         -1.20700        2.50300        3.52900
72
[(1-1-CO)]0 CO2 and H2O addition after CO evolution Conformer 5
Mn         1.87400       -0.98600        0.85300
C          2.86300       -1.30600        2.23600
C          1.26500       -2.61500        1.12600
O          3.54500       -1.61100        3.13400
O          0.88700       -3.68500        1.40400
C          3.15000        1.00000       -0.80800
C          2.30800        2.08800        1.06100
C          3.39200        2.21500       -1.44800
C          3.51600       -0.29800       -1.39900
C          2.49800        3.32900        0.46700
C          3.03200        3.39100       -0.81600
H          3.84600        2.24200       -2.43500
C          4.18300       -0.43200       -2.61400
H          2.25900        4.23300        1.02200
H          3.19100        4.35000       -1.30300
C          3.54900       -2.59700       -1.07600
C          4.54600       -1.69900       -3.05000
H          4.42400        0.44000       -3.21600
C          4.23800       -2.80100       -2.26100
H          3.26900       -3.43200       -0.43700
H          5.07100       -1.82100       -3.99500
H          4.51400       -3.80900       -2.55800
N          3.18700       -1.37700       -0.65200
N          2.57600        0.93600        0.41300
C          1.94400        2.02300        2.52300
O          2.55900        1.27300        3.28700
N          0.99100        2.88200        2.91500
H          0.28600        3.14600        2.20700
C          0.56400        2.91000        4.29700
H          1.43600        2.95000        4.95800
H         -0.04800        3.80200        4.46000
H         -0.02900        2.02100        4.55800
Mn        -1.37800       -0.75200       -0.92200
C         -2.15700       -1.12200       -2.48100
C         -0.26700       -2.10500       -1.29700
C         -0.16600        0.29400       -1.76700
O         -2.67700       -1.40700       -3.47300
O          0.35000       -2.99400       -1.72000
O          0.69000        0.77700       -2.37800
C         -3.86200        0.14400        0.30600
C         -3.01300        1.85300       -1.02800
C         -4.90900        0.94700        0.73700
C         -3.72100       -1.26300        0.70700
C         -4.04500        2.70500       -0.62800
C         -4.99800        2.25100        0.26400
H         -5.65600        0.56500        1.42700
C         -4.58900       -1.90200        1.59000
H         -4.07000        3.71900       -1.02200
H         -5.80800        2.89800        0.59300
C         -2.53400       -3.23100        0.39300
C         -4.40600       -3.24800        1.87000
H         -5.40200       -1.35600        2.06000
C         -3.36500       -3.93100        1.25400
H         -1.71000       -3.73500       -0.10700
H         -5.07600       -3.75800        2.55800
H         -3.18900       -4.98800        1.43200
N         -2.69700       -1.92800        0.13000
N         -2.91900        0.60100       -0.55600
C         -2.01300        2.35700       -2.04400
O         -2.11600        1.90000       -3.20700
N         -1.19400        3.25800       -1.54000
H          0.92500       -0.07200        3.41800
C         -0.27100        3.84500       -2.48500
H          0.21100        4.72600       -2.03600
H          0.53100        3.14800       -2.78600
H         -0.76800        4.16800       -3.41600
C          0.22600       -0.37100        1.69100
O          0.04200       -0.10700        2.99700
O         -0.83200       -0.20400        1.02600
O         -1.15800        2.80000        1.18500
H         -1.15400        1.82600        1.18400
H         -1.11100        3.04600        0.21700
72
[(1-1-CO)]0 CO2 and H2O addition after CO evolution Conformer 4
Mn         1.72900       -0.83900        1.00300
C          2.49200       -0.66600        2.54600
C          1.11500       -2.39100        1.56000
O          3.00200       -0.56900        3.59100
O          0.67500       -3.38700        1.98000
C          3.46200        0.70500       -0.80700
C          2.15200        2.19600        0.37800
C          4.00500        1.73800       -1.56600
C          3.85600       -0.69900       -0.99600
C          2.64300        3.27300       -0.34900
C          3.58300        3.03900       -1.34200
H          4.74900        1.53300       -2.32900
C          4.78800       -1.11400       -1.94400
H          2.28700        4.27700       -0.12400
H          3.98500        3.85900       -1.93200
C          3.59400       -2.87400       -0.24000
C          5.12500       -2.45700       -2.02200
H          5.25100       -0.39900       -2.61900
C          4.52400       -3.35500       -1.14800
H          3.09800       -3.54800        0.45400
H          5.85200       -2.79600       -2.75600
H          4.76300       -4.41500       -1.16600
N          3.25700       -1.57800       -0.16200
N          2.53500        0.92800        0.15400
C          1.25200        2.47900        1.54700
O          1.74500        2.43000        2.67800
N          0.00200        2.82400        1.22800
H          1.06800        2.16900        4.38400
C         -1.00500        3.12100        2.22300
H         -1.27500        4.18600        2.20500
H         -1.91100        2.53200        2.02300
H         -0.62800        2.86300        3.21800
Mn        -1.39300       -0.81900       -1.04000
C         -2.01900       -1.15200       -2.67600
C         -0.31900       -2.24100       -1.19100
C         -0.02500        0.11200       -1.77900
O         -2.44500       -1.39400       -3.72300
O          0.34100       -3.17500       -1.38900
O          0.91100        0.50900       -2.33200
C         -3.83500        0.29800        0.07500
C         -2.66100        1.97200       -1.03400
C         -4.71800        1.22000        0.62200
C         -3.93000       -1.14600        0.33700
C         -3.49600        2.94900       -0.48500
C         -4.53700        2.57000        0.34500
H         -5.52900        0.89800        1.27000
C         -4.98300       -1.73200        1.03500
H         -3.31200        3.99200       -0.73100
H         -5.20500        3.31200        0.77600
C         -2.94400       -3.21800        0.00600
C         -4.99600       -3.10700        1.21800
H         -5.79100       -1.12300        1.42900
C         -3.95900       -3.86700        0.69200
H         -2.11900       -3.78300       -0.42100
H         -5.81100       -3.57900        1.76100
H         -3.92700       -4.94800        0.80500
N         -2.92300       -1.89000       -0.16700
N         -2.81800        0.67400       -0.73600
C         -1.62600        2.37700       -2.05500
O         -1.78800        1.92100       -3.21300
N         -0.72000        3.21100       -1.58500
H         -1.22200        0.22400        2.99600
C          0.20100        3.69000       -2.59400
H          0.79800        4.52300       -2.19500
H          0.90600        2.91000       -2.93400
H         -0.32000        4.05000       -3.49800
C         -0.00500       -0.23900        1.62000
O         -0.25500        0.06600        2.91300
O         -1.04500       -0.28500        0.91600
O          0.61000        1.73700        5.12900
H          0.41500        0.88000        4.72200
H         -0.25300        2.92800        0.22000
72
[(1-1-CO)]0 CO2 and H2O addition after CO evolution Conformer 3
Mn         1.76200       -0.84300        0.99300
C          2.54000       -0.65000        2.52600
C          1.19600       -2.40800        1.56000
O          3.07300       -0.55700        3.56000
O          0.78700       -3.41800        1.98300
C          3.41200        0.73500       -0.85300
C          2.09300        2.19400        0.38100
C          3.92900        1.77700       -1.61100
C          3.82600       -0.66200       -1.05700
C          2.56700        3.28000       -0.35600
C          3.49100        3.07200       -1.36400
H          4.66500        1.58900       -2.38700
C          4.73200       -1.06000       -2.03900
H          2.20300        4.27700       -0.11300
H          3.87400        3.90400       -1.95100
C          3.64200       -2.84100       -0.28900
C          5.09600       -2.39600       -2.12600
H          5.15100       -0.33700       -2.73300
C          4.54900       -3.30500       -1.22800
H          3.18600       -3.52300        0.42600
H          5.80200       -2.72100       -2.88700
H          4.81100       -4.35900       -1.25200
N          3.27900       -1.55200       -0.20100
N          2.49500        0.93600        0.12700
C          1.19300        2.47000        1.55700
O          1.78200        2.41000        2.67000
N         -0.03700        2.79400        1.23300
H          1.19400        1.99300        4.29900
C         -0.94300        3.06000        2.33100
H         -1.22100        4.12800        2.36700
H         -1.88500        2.50300        2.18800
H         -0.53400        2.78200        3.31400
Mn        -1.38000       -0.80000       -1.05700
C         -2.02000       -1.09500       -2.69700
C         -0.26200       -2.18300       -1.27600
C         -0.06900        0.21700       -1.76900
O         -2.45100       -1.30500       -3.74900
O          0.41700       -3.09000       -1.52300
O          0.80800        0.72800       -2.32500
C         -3.80700        0.20500        0.18600
C         -2.74000        1.96200       -0.88000
C         -4.66900        1.08100        0.83900
C         -3.87200       -1.25400        0.36000
C         -3.54600        2.89500       -0.23400
C         -4.52600        2.44500        0.63700
H         -5.43300        0.70700        1.51400
C         -4.89500       -1.89900        1.04900
H         -3.40300        3.95400       -0.43600
H         -5.17600        3.14800        1.15300
C         -2.87400       -3.28500       -0.14500
C         -4.88600       -3.28500        1.13700
H         -5.69900       -1.33200        1.50800
C         -3.86000       -3.99300        0.52600
H         -2.05900       -3.80800       -0.64000
H         -5.67800       -3.80200        1.67200
H         -3.81400       -5.07800        0.56200
N         -2.87300       -1.94900       -0.22300
N         -2.84500        0.64500       -0.65600
C         -1.81700        2.44700       -1.96600
O         -2.05600        2.15300       -3.13700
N         -0.84000        3.26600       -1.55000
H         -1.20600        0.16500        2.98200
C          0.04800        3.87500       -2.51500
H          0.60400        4.68300       -2.03100
H          0.76200        3.14900       -2.93200
H         -0.53600        4.29400       -3.34300
C          0.01900       -0.28200        1.61200
O         -0.24100        0.00300        2.90500
O         -1.02300       -0.36600        0.91000
O          0.82100        1.58100        5.11000
H          0.52100        0.74200        4.73300
H         -0.56200        3.21700       -0.54500
72
[(1-1-CO)]0 CO2 and H2O addition after CO evolution Conformer 2
Mn         1.80000       -0.93700        0.92600
C          2.71900       -1.18700        2.37100
C          1.08600       -2.49500        1.31000
O          3.34400       -1.45600        3.32100
O          0.62700       -3.51200        1.66100
C          3.31800        0.79300       -0.83900
C          2.45500        2.12100        0.86700
C          3.71500        1.91000       -1.56700
C          3.60700       -0.58000       -1.28700
C          2.79000        3.27500        0.16000
C          3.41500        3.17100       -1.07300
H          4.24100        1.80200       -2.51100
C          4.33100       -0.88000       -2.43900
H          2.57300        4.24000        0.61100
H          3.69200        4.06200       -1.63300
C          3.44800       -2.83300       -0.75200
C          4.62200       -2.20400       -2.73100
H          4.67300       -0.09000       -3.10100
C          4.18800       -3.20100       -1.86400
H          3.07300       -3.58000       -0.05500
H          5.19100       -2.45300       -3.62400
H          4.40800       -4.25000       -2.04500
N          3.15100       -1.55600       -0.46900
N          2.66300        0.89500        0.34300
C          1.95300        2.25500        2.28900
O          2.35700        1.40300        3.13700
N          1.16200        3.28200        2.48600
H         -0.36200        3.06900        1.56100
C          0.70200        3.42700        3.85100
H          1.52600        3.39800        4.58300
H          0.17400        4.38300        3.96400
H         -0.00200        2.62600        4.13900
Mn        -1.39400       -0.78600       -0.88500
C         -2.11300       -1.17400       -2.47100
C         -0.30800       -2.18200       -1.18100
C         -0.12000        0.21800       -1.67200
O         -2.59300       -1.45100       -3.48500
O          0.29200       -3.10500       -1.54800
O          0.75400        0.72800       -2.23300
C         -3.88900        0.19500        0.25800
C         -2.99000        1.85800       -1.08300
C         -4.91700        1.03900        0.66600
C         -3.79500       -1.20900        0.68500
C         -3.98900        2.75300       -0.71200
C         -4.96300        2.33700        0.18000
H         -5.68300        0.69100        1.35300
C         -4.69900       -1.80700        1.55900
H         -3.98200        3.76000       -1.12400
H         -5.75600        3.01200        0.49200
C         -2.65900       -3.21300        0.42400
C         -4.56100       -3.15500        1.86100
H         -5.50500       -1.23300        2.00400
C         -3.52900       -3.87600        1.27600
H         -1.84000       -3.74900       -0.04800
H         -5.25900       -3.63400        2.54300
H         -3.38800       -4.93500        1.47300
N         -2.77800       -1.91100        0.14000
N         -2.92500        0.61100       -0.59800
C         -1.98500        2.30800       -2.11300
O         -2.06300        1.91300       -3.27400
N         -1.10400        3.20400       -1.64300
H          0.91000        0.48300        3.27600
C         -0.10300        3.80700       -2.49400
H          0.29400        4.69800       -1.99900
H          0.72700        3.11600       -2.70300
H         -0.55300        4.10100       -3.44800
C          0.15900       -0.20500        1.69500
O          0.00200        0.23400        2.94500
O         -0.92600       -0.17400        1.04100
O         -1.23300        2.81700        1.15800
H         -1.25500        1.84700        1.24000
H         -1.04600        3.28700       -0.61700
72
[(1-1-CO)]0 CO2 and H2O addition after CO evolution Conformer 1
Mn        -2.14600        0.55700        1.01200
C         -3.05400        0.32900        2.46500
C         -1.86000        2.18800        1.59400
O         -3.66800        0.21800        3.45300
O         -1.69000        3.25600        2.04000
C         -3.15100       -1.18400       -1.10000
C         -1.90800       -2.47800        0.36300
C         -3.26900       -2.24800       -1.99100
C         -3.80800        0.11500       -1.32500
C         -1.97600       -3.57700       -0.48600
C         -2.66100       -3.45600       -1.68700
H         -3.83000       -2.13900       -2.91300
C         -4.58500        0.40500       -2.44400
H         -1.50900       -4.51300       -0.18800
H         -2.73300       -4.29600       -2.37300
C         -4.22000        2.21600       -0.43800
C         -5.19100        1.64900       -2.54200
H         -4.72000       -0.32800       -3.23500
C         -5.01500        2.57000       -1.51600
H         -4.05200        2.90900        0.38300
H         -5.80000        1.89200       -3.41000
H         -5.48100        3.55200       -1.54500
N         -3.61900        1.02100       -0.34100
N         -2.45300       -1.28900        0.05700
C         -1.35700       -2.69600        1.74600
O         -2.12800       -2.70500        2.70000
N         -0.05200       -3.01300        1.80900
H          0.55400       -2.81500        1.01000
C          0.56300       -3.32100        3.08200
H         -0.07200       -4.02500        3.63200
H          1.53900       -3.78100        2.90300
H          0.70200       -2.41200        3.68100
Mn         1.16300        0.61200       -0.99800
C          1.86400        1.04000       -2.57000
C         -0.35600        1.31600       -1.63400
C          0.59600       -0.98000       -1.66900
O          2.35200        1.31100       -3.58300
O         -1.22600        1.82700       -2.20900
O          0.10100       -1.88800       -2.18200
C          3.80400        1.21600        0.09200
C          3.76700       -0.99000       -0.64800
C          5.16400        1.14500        0.36000
C          3.00500        2.42100        0.35100
C          5.14100       -1.11100       -0.42000
C          5.84600       -0.03500        0.08600
H          5.69600        2.00300        0.76300
C          3.49100        3.53200        1.03700
H          5.62600       -2.06100       -0.63500
H          6.91500       -0.10800        0.27700
C          0.93800        3.43500        0.09300
C          2.65500        4.61900        1.25000
H          4.50900        3.54600        1.41600
C          1.35400        4.57200        0.76900
H         -0.07400        3.37400       -0.30100
H          3.02000        5.49100        1.78800
H          0.66000        5.39600        0.91100
N          1.73600        2.37900       -0.11000
N          3.11800        0.16200       -0.42200
C          3.04100       -2.21100       -1.16000
O          3.17900       -2.46200       -2.37600
N          2.42500       -2.89700       -0.21000
H          1.44700       -0.36600        1.48700
C          1.87700       -4.15900       -0.66700
H          1.58800       -4.77800        0.19400
H          0.98000       -4.02200       -1.29800
H          2.59700       -4.73300       -1.27500
C         -0.44000        0.11200        1.88700
O          0.66500        0.00500        0.97700
O         -0.12900       -0.02800        3.05200
O          2.68600       -1.41500        2.14300
H          3.58900       -1.06300        2.14500
H          2.66000       -2.05800        1.37900
68
[(1-1)]0 CO evolution TS Conformer 2
Mn         0.84200       -0.56200        1.05400
C          1.52900       -0.68200        2.66400
C         -0.76200       -0.78400        1.75100
C         -0.11900        1.87500        2.19500
O          1.92100       -0.80000        3.75800
O         -1.75000       -0.96900        2.36000
O         -0.30900        2.09100        3.29900
C          3.06800       -1.59300       -0.42500
C          3.38400        0.69200       -0.10700
C          4.24300       -1.67800       -1.17600
C          2.23800       -2.74500       -0.10000
C          4.55900        0.66500       -0.84300
C          4.98800       -0.53700       -1.40400
H          4.57300       -2.63500       -1.57100
C          2.52200       -4.05100       -0.50400
H          5.15300        1.56900       -0.94900
H          5.90600       -0.58000       -1.98600
C          0.31700       -3.47500        0.99200
C          1.66600       -5.08000       -0.15900
H          3.41000       -4.25600       -1.09800
C          0.53800       -4.78200        0.60700
H         -0.54500       -3.21400        1.60200
H          1.87300       -6.10000       -0.47500
H         -0.16600       -5.55300        0.91200
N          1.13400       -2.45700        0.64300
N          2.61800       -0.41200        0.07300
C          2.99400        1.92600        0.65000
O          2.51200        1.84400        1.78200
N          3.28700        3.11000        0.08000
H          3.50900        3.14700       -0.90800
C          3.04400        4.34400        0.79600
H          3.67400        4.40200        1.69200
H          3.28200        5.18500        0.14000
H          1.99500        4.41800        1.11500
Mn        -1.01700       -0.09900       -1.22900
C         -1.67600        0.22300       -2.83500
C          0.09600       -1.28600       -1.91200
C          0.32100        1.05500       -1.43600
O         -2.01200        0.39800       -3.93900
O          0.80900       -2.03600       -2.46300
O          1.21400        1.75400       -1.73500
C         -3.37300        0.41800        0.39800
C         -2.31700        2.43200       -0.06700
C         -4.27000        1.06200        1.25700
C         -3.41800       -1.00800        0.12500
C         -3.15500        3.11600        0.79500
C         -4.14200        2.41500        1.49100
H         -5.05100        0.49200        1.75500
C         -4.43400       -1.85800        0.57300
H         -3.05400        4.19500        0.89400
H         -4.81100        2.92700        2.17800
C         -2.32100       -2.79600       -0.87000
C         -4.36400       -3.21100        0.30300
H         -5.27500       -1.45800        1.13400
C         -3.27400       -3.69100       -0.43000
H         -1.47200       -3.14000       -1.45700
H         -5.14300       -3.88500        0.65200
H         -3.16800       -4.74700       -0.66700
N         -2.36800       -1.47100       -0.60500
N         -2.35700        1.08300       -0.21800
C         -1.45000        3.24200       -0.99200
O         -1.64100        3.21300       -2.20400
N         -0.55800        4.06000       -0.39700
H         -0.40900        3.98200        0.60400
C          0.29100        4.94000       -1.16800
H          0.63100        5.76300       -0.53400
H          1.16500        4.40500       -1.56800
H         -0.27800        5.34900       -2.00900
74
[(1-1)]0 with 2 H2O Conformer 3 
Mn         1.33500        0.79400       -0.90400
C          2.37200        0.90200       -2.31500
C          0.65000        2.37200       -1.31300
C         -0.01500        0.10800       -1.85200
O          2.98000        1.04500       -3.30400
O          0.26900        3.42000       -1.66300
O         -0.85300       -0.20100       -2.60700
C          3.13600       -0.72800        0.83100
C          2.03900       -2.19800       -0.56900
C          3.79900       -1.78300        1.46100
C          3.39400        0.66900        1.15900
C          2.63700       -3.29200        0.03600
C          3.53000       -3.08300        1.08200
H          4.51700       -1.58300        2.25200
C          4.33300        1.07900        2.10800
H          2.41200       -4.29100       -0.32900
H          4.02000       -3.91900        1.57500
C          2.94900        2.87300        0.59900
C          4.57600        2.43000        2.29000
H          4.88000        0.34500        2.69300
C          3.87900        3.34500        1.50600
H          2.38500        3.56700       -0.01800
H          5.30700        2.76300        3.02400
H          4.04500        4.41600        1.59500
N          2.68300        1.56400        0.42900
N          2.23300       -0.92800       -0.16400
C          1.26000       -2.45900       -1.82600
O          1.74300       -2.16800       -2.92700
N          0.10200       -3.10300       -1.65400
H         -0.21100       -3.25500       -0.68800
C         -0.72500       -3.49800       -2.77300
H         -0.10500       -3.94800       -3.55700
H         -1.45700       -4.23500       -2.43100
H         -1.25300       -2.63500       -3.20100
Mn        -1.11600        0.86600        0.90900
C         -2.12100        1.01500        2.33200
C         -0.17700        2.27300        1.43100
C          0.09700       -0.10400        1.79400
O         -2.70000        1.14500        3.34500
O          0.36000        3.21600        1.86500
O          0.86200       -0.60800        2.51800
C         -3.13200       -0.18700       -0.94400
C         -2.32300       -1.93900        0.32800
C         -3.98900       -1.05200       -1.63100
C         -3.14000        1.25400       -1.15800
C         -3.13700       -2.85000       -0.32700
C         -3.98400       -2.40100       -1.33600
H         -4.66000       -0.66500       -2.39200
C         -3.97900        1.89300       -2.07500
H         -3.10900       -3.89700       -0.03000
H         -4.63700       -3.09000       -1.86600
C         -2.34700        3.29900       -0.41000
C         -3.99000        3.27500       -2.14500
H         -4.62700        1.31300       -2.72500
C         -3.16800        3.99300       -1.27900
H         -1.69000        3.83600        0.26700
H         -4.63800        3.78500       -2.85300
H         -3.15200        5.08000       -1.27700
N         -2.30200        1.95300       -0.35200
N         -2.27600       -0.62400        0.02000
C         -1.47000       -2.48200        1.44000
O         -0.44100       -3.11700        1.18600
N         -1.97700       -2.28100        2.66100
H         -2.88100       -1.79900        2.72100
C         -1.31700       -2.69800        3.87800
H         -1.16800       -1.83600        4.54100
H         -1.91400       -3.45100        4.40800
H         -0.34500       -3.12700        3.62500
O         -4.59900       -0.99000        2.51700
H         -4.83700       -0.88700        1.58100
H         -4.43400       -0.08400        2.82200
O          4.49500       -1.47100       -2.53300
H          4.54000       -0.55600       -2.84300
H          3.56500       -1.71300       -2.71800
68
[(1-1)]0 Conformer 3
Mn         1.11200        0.74400       -1.14600
C          1.84600        0.84600       -2.74600
C          0.41200        2.35200       -1.36200
C         -0.43000        0.12500       -1.80000
O          2.26200        0.97800       -3.82700
O          0.00000        3.42200       -1.59300
O         -1.42000       -0.14000       -2.36400
C          3.21500       -0.88700        0.08100
C          1.78600       -2.27600       -1.09200
C          3.96500       -1.98100        0.51800
C          3.57700        0.49000        0.39700
C          2.47100       -3.40400       -0.66800
C          3.57700       -3.25800        0.16200
H          4.84100       -1.83000        1.14200
C          4.71800        0.84100        1.12200
H          2.13900       -4.38500       -1.00300
H          4.13500       -4.12500        0.50900
C          3.07000        2.72400        0.05000
C          5.02700        2.17700        1.30600
H          5.36700        0.07200        1.53100
C          4.19100        3.14000        0.74400
H          2.40000        3.45500       -0.39400
H          5.91400        2.46500        1.86700
H          4.39900        4.20200        0.84200
N          2.74100        1.42800       -0.11300
N          2.11100       -1.02700       -0.69800
C          0.71700       -2.46400       -2.13400
O          0.90400       -2.09800       -3.29100
N         -0.36500       -3.13500       -1.70300
H         -0.43100       -3.33600       -0.70000
C         -1.46200       -3.45500       -2.58700
H         -1.07200       -3.70800       -3.57900
H         -2.00900       -4.31600       -2.18900
H         -2.15500       -2.60800       -2.69300
Mn        -0.88400        0.81800        1.13200
C         -1.55800        0.92200        2.75200
C          0.14900        2.21100        1.47700
C          0.49300       -0.17200        1.68700
O         -1.89600        1.00200        3.86800
O          0.77800        3.14100        1.80400
O          1.39300       -0.70500        2.21200
C         -3.27500       -0.20300       -0.23000
C         -2.22200       -1.97700        0.80900
C         -4.26100       -1.05500       -0.73500
C         -3.31900        1.24100       -0.42100
C         -3.15900       -2.87600        0.32600
C         -4.20000       -2.40900       -0.47100
H         -5.07300       -0.65500       -1.33400
C         -4.34400        1.89600       -1.10800
H         -3.06700       -3.93000        0.58500
H         -4.95100       -3.08900       -0.86600
C         -2.35300        3.27200        0.13800
C         -4.35600        3.27800       -1.16300
H         -5.13500        1.32700       -1.58900
C         -3.34500        3.98100       -0.51100
H         -1.55100        3.79700        0.65000
H         -5.14900        3.80100       -1.69300
H         -3.31800        5.06800       -0.50400
N         -2.30900        1.92500        0.17500
N         -2.23500       -0.65700        0.52100
C         -1.14600       -2.55500        1.68500
O         -0.27000       -3.27700        1.20100
N         -1.28300       -2.30100        2.99500
H         -2.06200       -1.72200        3.28800
C         -0.33600       -2.72900        4.00200
H          0.03000       -1.86200        4.56600
H         -0.80000       -3.43900        4.69800
H          0.50700       -3.21300        3.50300
68
[(1-1)]0 Conformer 2
Mn         0.98600       -0.33400        1.14500
C          1.81900       -0.27900        2.70100
C         -0.38300       -1.14200        1.91300
C          0.08500        1.16600        1.45600
O          2.28000       -0.26200        3.77100
O         -1.23900       -1.65100        2.52700
O         -0.55500        2.08700        1.79700
C          3.32700       -0.55400       -0.57600
C          2.98900        1.67600       -0.04400
C          4.35400       -0.21700       -1.46000
C          2.94200       -1.93200       -0.29600
C          3.98500        2.07600       -0.92100
C          4.66800        1.11400       -1.66200
H          4.89200       -0.99500       -1.99500
C          3.63200       -3.04500       -0.78000
H          4.23500        3.13200       -1.00000
H          5.44800        1.40000       -2.36300
C          1.41600       -3.30400        0.78400
C          3.17300       -4.31500       -0.48300
H          4.52200       -2.91500       -1.39000
C          2.03500       -4.44600        0.31400
H          0.53900       -3.37700        1.42400
H          3.69500       -5.19200       -0.86000
H          1.63300       -5.42100        0.57900
N          1.84100       -2.05900        0.48600
N          2.60200        0.38700        0.08500
C          2.44900        2.70200        0.91700
O          2.68600        2.60700        2.11800
N          1.81800        3.75100        0.35700
H          1.55200        3.68700       -0.62100
C          1.31700        4.84300        1.16000
H          2.07400        5.14000        1.89400
H          1.10000        5.69500        0.51000
H          0.40400        4.56000        1.70500
Mn        -0.98500       -0.33600       -1.14500
C         -1.81800       -0.28100       -2.70100
C          0.38400       -1.14200       -1.91300
C         -0.08600        1.16600       -1.45600
O         -2.27900       -0.26500       -3.77100
O          1.24100       -1.65000       -2.52600
O          0.55200        2.08700       -1.79700
C         -3.32600       -0.55800        0.57600
C         -2.99000        1.67200        0.04400
C         -4.35300       -0.22100        1.46100
C         -2.93900       -1.93500        0.29600
C         -3.98700        2.07100        0.92200
C         -4.66800        1.10900        1.66300
H         -4.89000       -1.00000        1.99600
C         -3.62900       -3.04900        0.78000
H         -4.23700        3.12700        1.00000
H         -5.44900        1.39400        2.36400
C         -1.41300       -3.30600       -0.78400
C         -3.16900       -4.31900        0.48300
H         -4.51900       -2.92000        1.39100
C         -2.03100       -4.44800       -0.31500
H         -0.53600       -3.37800       -1.42500
H         -3.68900       -5.19600        0.86000
H         -1.62800       -5.42300       -0.58000
N         -1.83900       -2.06100       -0.48600
N         -2.60200        0.38400       -0.08400
C         -2.45200        2.69900       -0.91700
O         -2.68900        2.60300       -2.11800
N         -1.82200        3.74900       -0.35700
H         -1.55700        3.68600        0.62000
C         -1.32500        4.84200       -1.16100
H         -1.11300        5.69700       -0.51200
H         -0.40900        4.56300       -1.70300
H         -2.08100        5.13400       -1.89800
68
[(1-1)]0 Conformer 1
Mn        -0.65600       -0.73700        1.41100
C         -1.43200       -0.92400        2.98400
C          0.70800       -1.70600        1.98600
C         -1.31700       -2.28800        0.81300
O         -1.90100       -1.10400        4.03500
O          1.54000       -2.36400        2.47700
O         -1.65300       -3.37400        0.55200
C         -1.76000        1.92900        0.93100
C         -3.33400        0.35800        0.29100
C         -2.62300        2.97200        0.57900
C         -0.45300        2.16000        1.53100
C         -4.22300        1.34900       -0.10200
C         -3.86400        2.68500        0.04600
H         -2.31700        4.00500        0.71800
C          0.03300        3.43000        1.86500
H         -5.19600        1.06300       -0.49400
H         -4.54300        3.48400       -0.24400
C          1.44000        1.17000        2.43400
C          1.25200        3.55200        2.50200
H         -0.55000        4.31800        1.63300
C          1.96700        2.39000        2.80000
H          1.98000        0.25300        2.65700
H          1.63900        4.53200        2.77100
H          2.93200        2.42800        3.30100
N          0.25000        1.03100        1.80800
N         -2.09900        0.62000        0.77200
C         -3.85000       -1.05500        0.29300
O         -4.13000       -1.62300        1.34400
N         -4.06800       -1.58000       -0.92700
H         -3.75600       -1.06700       -1.74400
C         -4.57300       -2.92600       -1.09200
H         -5.54900       -3.03400       -0.60400
H         -4.68500       -3.13000       -2.16000
H         -3.88000       -3.65600       -0.65600
Mn         0.67000       -0.77300       -1.38200
C          1.43700       -0.98600       -2.95600
C         -0.68100       -1.78600       -1.91900
C          1.37300       -2.28700       -0.73700
O          1.90000       -1.17500       -4.00800
O         -1.50100       -2.47700       -2.38200
O          1.75500       -3.34500       -0.43200
C          1.73000        1.92100       -0.96200
C          3.33300        0.38500       -0.31000
C          2.57500        2.98200       -0.62600
C          0.41900        2.11700       -1.56700
C          4.20600        1.39500        0.07000
C          3.82200        2.72300       -0.09200
H          2.25200        4.00800       -0.78000
C         -0.09000        3.37200       -1.92400
H          5.18600        1.13000        0.46000
H          4.48800        3.53600        0.18700
C         -1.44700        1.07400       -2.46600
C         -1.30800        3.45800       -2.56900
H          0.47400        4.27400       -1.70300
C         -1.99700        2.27700       -2.85500
H         -1.96400        0.14100       -2.68100
H         -1.71300        4.42600       -2.85600
H         -2.95700        2.28700       -3.36600
N         -0.26000        0.97000       -1.82700
N          2.09100        0.62000       -0.78400
C          3.87200       -1.02100       -0.31900
O          4.18000       -1.55400       -1.38000
N          4.05700       -1.56000        0.90100
H          3.72400       -1.04300        1.70800
C          4.56600       -2.89700        1.10700
H          3.80700       -3.52600        1.58700
H          4.81600       -3.32200        0.13200
H          5.46600       -2.87700        1.73300
66
[(1-1-CO)]0 after CO dissociation 
Mn         0.99100       -0.06400        1.15800
C          1.78600        0.18100        2.70800
C         -0.33100       -0.94000        1.93100
C         -0.08700        1.33700        1.38000
O          2.22700        0.34800        3.77700
O         -1.17500       -1.48100        2.53800
O         -0.85100        2.16400        1.70600
C          3.38600       -0.17000       -0.49800
C          2.77200        2.04100       -0.18600
C          4.46300        0.21800       -1.30200
C          3.08100       -1.55900       -0.19900
C          3.78200        2.48300       -1.02200
C          4.65100        1.55200       -1.59300
H          5.13300       -0.53300       -1.71300
C          3.84000       -2.64100       -0.65200
H          3.90100        3.55100       -1.19300
H          5.46500        1.87300       -2.23900
C          1.64700       -2.99800        0.92300
C          3.48200       -3.92800       -0.29600
H          4.71300       -2.47100       -1.27800
C          2.36200       -4.10800        0.51800
H          0.76500       -3.11300        1.55200
H          4.06500       -4.77900       -0.64100
H          2.03800       -5.09800        0.83100
N          1.97600       -1.73600        0.57500
N          2.52900        0.73200        0.05400
C          2.01700        3.08100        0.59600
O          2.30100        3.29300        1.77100
N          1.13100        3.80200       -0.12100
H          0.86900        3.45700       -1.04000
C          0.33800        4.85600        0.47300
H          0.84700        5.20200        1.37600
H          0.24200        5.69300       -0.22800
H         -0.66200        4.49400        0.75100
Mn        -1.04400       -0.19400       -1.14200
C         -1.72800       -0.43200       -2.72300
C          0.54000       -0.34900       -1.90700
O         -2.12900       -0.65100       -3.80400
O          1.51700       -0.49500       -2.54700
C         -3.22300       -1.10400        0.46600
C         -3.18600        1.22600        0.13400
C         -4.37100       -0.99600        1.24600
C         -2.51300       -2.32100        0.10300
C         -4.32500        1.39200        0.90700
C         -4.91500        0.26300        1.47700
H         -4.83500       -1.88200        1.67300
C         -2.91200       -3.60500        0.47200
H         -4.75700        2.37700        1.07500
H         -5.80600        0.36700        2.09100
C         -0.69200       -3.18000       -1.06200
C         -2.17300       -4.69800        0.05400
H         -3.80500       -3.73800        1.08000
C         -1.04400       -4.47800       -0.73700
H          0.18400       -2.97300       -1.67500
H         -2.47200       -5.70600        0.33100
H         -0.43400       -5.30300       -1.09800
N         -1.39300       -2.10400       -0.65100
N         -2.63800        0.00300       -0.05000
C         -2.42500        2.24700       -0.61600
O         -1.38600        1.87700       -1.21300
N         -2.88400        3.50600       -0.68300
H         -3.78100        3.71000       -0.25500
C         -2.35100        4.49700       -1.59400
H         -2.42500        5.49000       -1.13900
H         -1.30200        4.27600       -1.80500
H         -2.90400        4.49900       -2.54300
71
[(1-CO2-1)]0 CO2 sandwiched between two Mn centers Conformer 2
Mn        -2.27700        0.37800       -1.00900
C         -3.84900        0.99100       -1.59300
C         -2.07800       -0.66900       -2.43300
C         -1.37900        1.60700       -1.97400
O         -4.87100        1.37500       -1.98600
O         -1.93100       -1.34500       -3.36600
O         -0.87000        2.29900       -2.75300
C         -2.53700        0.42500        1.87600
C         -1.95800        2.54600        1.15600
C         -2.26000        0.76300        3.19800
C         -3.01500       -0.90600        1.47800
C         -1.63700        2.94400        2.45000
C         -1.78800        2.03400        3.48600
H         -2.38700        0.03500        3.99400
C         -3.35900       -1.90500        2.38700
H         -1.28300        3.95700        2.62700
H         -1.54600        2.31300        4.51000
C         -3.61300       -2.26000       -0.30500
C         -3.84100       -3.11700        1.91100
H         -3.26400       -1.74000        3.45600
C         -3.98200       -3.29600        0.54000
H         -3.70800       -2.36200       -1.38400
H         -4.11300       -3.90700        2.60600
H         -4.36800       -4.22200        0.12200
N         -3.13100       -1.09700        0.14800
N         -2.37600        1.30800        0.86400
C         -1.91000        3.58200        0.06500
O         -2.94200        4.00400       -0.44800
N         -0.67200        4.05400       -0.18600
H          0.09000        3.40400        0.01700
C         -0.47000        5.07600       -1.19000
H         -1.07900        5.95500       -0.95400
H          0.58400        5.36700       -1.19000
H         -0.74500        4.72300       -2.19300
Mn         1.91800       -0.96300        1.02900
C          3.23300       -2.00400        1.73700
C          0.78400       -1.21800        2.35700
C          2.44800        0.48400        1.91700
O          4.04200       -2.65400        2.25800
O          0.01500       -1.38400        3.21800
O          2.69800        1.40500        2.58400
C          2.24100       -1.37900       -1.84600
C          3.66300        0.31400       -1.16800
C          2.49100       -1.09600       -3.18700
C          1.33100       -2.44700       -1.41400
C          3.94300        0.66100       -2.48600
C          3.34100       -0.05200       -3.51300
H          2.01400       -1.67600       -3.97200
C          0.69900       -3.32500       -2.29300
H          4.63800        1.47300       -2.69000
H          3.53800        0.19600       -4.55400
C          0.31200       -3.45300        0.40100
C         -0.16300       -4.28700       -1.78600
H          0.87300       -3.26100       -3.36300
C         -0.35600       -4.35800       -0.41100
H          0.18300       -3.48000        1.48100
H         -0.67000       -4.97600       -2.45800
H         -1.01200       -5.10100        0.03600
N          1.13100       -2.51100       -0.08300
N          2.80500       -0.66600       -0.84200
C          4.43100        0.99900       -0.07100
O          5.19600        0.37200        0.65500
N          4.27800        2.33700       -0.02700
H          3.52600        2.75500       -0.56400
C          4.97100        3.13900        0.95700
H          4.78500        4.19500        0.74700
H          4.62600        2.90600        1.97400
H          6.05000        2.95100        0.90600
C          0.46000        0.24600        0.14000
O         -0.60800       -0.40300       -0.17300
O          0.65700        1.44600       -0.12400
71
[(1-CO2-1)]0 CO2 sandwiched between two Mn centers Conformer 1
Mn         1.91000        1.47300       -0.77700
C          3.21000        2.67400       -0.56500
C          1.34100        2.34400       -2.23900
C          2.89100        0.47200       -1.89100
O          4.03300        3.48300       -0.44500
O          1.10600        2.96000       -3.19300
O          3.44700       -0.14700       -2.69900
C          1.39800        0.78800        2.01000
C          3.24500       -0.41200        1.30400
C          1.38300        0.10800        3.22800
C          0.45200        1.87000        1.70100
C          3.27900       -1.13800        2.49100
C          2.33000       -0.87300        3.46800
H          0.64000        0.34600        3.98400
C         -0.52300        2.31500        2.59400
H          4.05400       -1.88700        2.64100
H          2.33300       -1.41900        4.40900
C         -0.13700        3.50900        0.17400
C         -1.31500        3.40000        2.24700
H         -0.65800        1.82800        3.55600
C         -1.10700        4.02200        1.02200
H          0.03800        3.95500       -0.80200
H         -2.08200        3.75700        2.93200
H         -1.69400        4.88300        0.71200
N          0.61800        2.45100        0.49500
N          2.31400        0.52200        1.05300
C          4.36100       -0.60600        0.31400
O          5.10200        0.32100        0.00100
N          4.50500       -1.86700       -0.13600
H          3.83700       -2.57500        0.14900
C          5.57300       -2.22300       -1.04500
H          6.55400       -2.06100       -0.58000
H          5.47300       -3.27900       -1.30600
H          5.52000       -1.62000       -1.96000
Mn        -2.06600       -1.36200       -1.14300
C         -3.19600       -2.77200       -0.96600
C         -1.54200       -1.74800       -2.78200
C         -3.36300       -0.42800       -1.93400
O         -3.90400       -3.69300       -0.92400
O         -1.19300       -1.95600       -3.87500
O         -4.20700        0.07200       -2.56000
C         -1.51800       -1.48100        1.72800
C         -3.17300        0.10400        1.40000
C         -1.65700       -1.38300        3.11100
C         -0.53300       -2.37700        1.11000
C         -3.38000        0.22200        2.77200
C         -2.61100       -0.53100        3.64400
H         -1.03700       -1.98300        3.77000
C          0.41800       -3.08900        1.84200
H         -4.13700        0.91500        3.13100
H         -2.74600       -0.45300        4.72000
C          0.31300       -3.20700       -0.87600
C          1.34700       -3.87000        1.17000
H          0.44400       -3.03400        2.92600
C          1.29800       -3.92700       -0.21800
H          0.24100       -3.23900       -1.96000
H          2.10100       -4.42300        1.72700
H          2.00500       -4.52300       -0.79100
N         -0.58500       -2.45100       -0.23400
N         -2.28000       -0.75300        0.86900
C         -4.00900        1.03800        0.56100
O         -5.22400        1.09600        0.73600
N         -3.32500        1.87000       -0.24300
H         -2.36600        1.65000       -0.51900
C         -4.01700        2.83800       -1.06300
H         -3.27500        3.35400       -1.68100
H         -4.75300        2.35300       -1.72000
H         -4.53900        3.57500       -0.44000
C         -0.69000        0.21900       -1.33800
O          0.47900        0.00900       -0.85200
O         -1.03500        1.30100       -1.86100
