2
CO_S_0_C_0   E(RB3LYP)   -113.226552
C        0.000000000      0.000000000     -0.646000000
O        0.000000000      0.000000000      0.484000000
H2O_S_0_C_0   E(RB3LYP)   -76.365408
O        0.000000000      0.000000000      0.121000000
H        0.000000000      0.755000000     -0.484000000
H        0.000000000     -0.755000000     -0.484000000
3
CO2_S_0_C_0   E(RB3LYP)   -188.447253
C        0.000000000      0.000000000      0.000000000
O        0.000000000      0.000000000      1.163000000
O        0.000000000      0.000000000     -1.163000000
12
DMF_S_0_C_0   E(RB3LYP)   -248.352194
O         -1.95357       -0.09501       -0.00042
C         -0.86060       -0.64407        0.00083
N          0.34221       -0.01997        0.00012
C          1.58614       -0.76246       -0.00019
C          0.42473        1.42809       -0.00000
H          0.95812        1.78807        0.89599
H         -0.59325        1.83536       -0.00522
H          0.96724        1.78690       -0.89089
H          1.37643       -1.84114        0.00194
H          2.18908       -0.52081        0.89166
H          2.18712       -0.52382       -0.89419
H         -0.75329       -1.75410       -0.00060
22
Phenazine_S_0_C_0   E(RB3LYP)   -571.249469
C       -3.577000000      0.715000000      0.000000000
C       -2.398000000      1.417000000      0.000000000
C       -1.147000000      0.725000000      0.000000000
C       -1.147000000     -0.725000000      0.000000000
C       -2.398000000     -1.417000000      0.000000000
C       -3.577000000     -0.715000000      0.000000000
C        1.147000000     -0.725000000      0.000000000
C        1.147000000      0.725000000      0.000000000
C        2.398000000      1.417000000      0.000000000
H        2.375000000      2.508000000      0.000000000
C        3.577000000      0.715000000      0.000000000
C        3.577000000     -0.715000000      0.000000000
C        2.398000000     -1.417000000      0.000000000
H       -4.531000000      1.247000000      0.000000000
H       -2.375000000      2.508000000      0.000000000
H       -2.375000000     -2.508000000      0.000000000
H       -4.531000000     -1.247000000      0.000000000
H        4.531000000      1.247000000      0.000000000
H        4.531000000     -1.247000000      0.000000000
H        2.375000000     -2.508000000      0.000000000
N        0.000000000     -1.417000000      0.000000000
N        0.000000000      1.417000000      0.000000000
22
Phenazine_S_half_C_m1   E(UB3LYP)   -571.358427
C       -3.613000000      0.704000000      0.000000000
C       -2.406000000      1.400000000      0.000000000
C       -1.157000000      0.725000000      0.000000000
C       -1.157000000     -0.725000000      0.000000000
C       -2.406000000     -1.400000000      0.000000000
C       -3.613000000     -0.704000000      0.000000000
C        1.157000000     -0.725000000      0.000000000
C        1.157000000      0.725000000      0.000000000
C        2.406000000      1.400000000      0.000000000
H        2.382000000      2.493000000      0.000000000
C        3.613000000      0.704000000      0.000000000
C        3.613000000     -0.704000000      0.000000000
C        2.406000000     -1.400000000      0.000000000
H       -4.559000000      1.251000000      0.000000000
H       -2.382000000      2.493000000      0.000000000
H       -2.382000000     -2.493000000      0.000000000
H       -4.559000000     -1.251000000      0.000000000
H        4.559000000      1.251000000      0.000000000
H        4.559000000     -1.251000000      0.000000000
H        2.382000000     -2.493000000      0.000000000
N        0.000000000     -1.436000000      0.000000000
N        0.000000000      1.436000000      0.000000000
22
TEA_S_0_C_0_optfreq   E(RB3LYP)   -292.232600
C      -0.127885    2.034681   -0.502149
C      -0.230613    1.141177    0.743625
H      -0.867240    1.750165   -1.267621
H       0.868024    1.990093   -0.966248
H      -0.326762    3.083559   -0.228006
N      -0.025373   -0.291013    0.568144
H      -1.226075    1.302307    1.194951
C       1.347405   -0.769403    0.623060
C       2.252623   -0.506071   -0.590955
H       3.223224   -1.010883   -0.455402
H       2.452337    0.566928   -0.730802
H       1.803607   -0.891654   -1.520246
H       1.819908   -0.335956    1.521678
C      -0.863682   -0.949261   -0.421020
C      -2.357681   -0.801816   -0.141808
H      -2.700207    0.238744   -0.252788
H      -2.593655   -1.129045    0.883575
H      -2.939337   -1.416133   -0.846707
H      -0.603164   -2.021320   -0.404155
H      -0.659609   -0.609507   -1.460938
H       1.308881   -1.860835    0.793475
H       0.496666    1.484783    1.497705
23
TEAH_S_0_C_1_optfreq   E(RB3LYP)   -292.695963
C      -0.179157    1.980660   -0.492840
C      -0.157116    1.165548    0.788236
H      -1.059501    1.764202   -1.113065
H       0.722195    1.851312   -1.103538
H      -0.236369    3.040484   -0.204643
N      -0.013395   -0.339501    0.614754
H      -1.088884    1.314607    1.348709
C       1.420761   -0.829461    0.548465
C       2.214786   -0.392039   -0.667603
H       3.183652   -0.911141   -0.632744
H       2.420920    0.686109   -0.668680
H       1.728034   -0.668257   -1.613435
H       1.895481   -0.481103    1.475261
C      -0.882052   -0.930032   -0.468967
C      -2.363138   -0.735527   -0.200905
H      -2.663026    0.321385   -0.221861
H      -2.658915   -1.168174    0.767572
H      -2.928543   -1.257428   -0.986028
H      -0.628693   -1.997777   -0.505243
H      -0.574009   -0.480159   -1.419513
H       1.352500   -1.924587    0.598086
H       0.671045    1.466237    1.443186
H      -0.366629   -0.734099    1.494344
45
TEA2H_S_0_C_1_optfreq   E(RB3LYP)   -584.956307
C      -3.213000   -0.679000    1.392000
C      -1.787000   -0.184000    1.207000
H      -3.367000   -1.683000    0.974000
H      -3.961000   -0.004000    0.960000
H      -3.405000   -0.742000    2.473000
N      -1.307000   -0.008000   -0.213000
H      -1.084000   -0.884000    1.678000
C      -1.656000    1.324000   -0.829000
C      -3.131000    1.624000   -1.033000
H      -3.205000    2.562000   -1.602000
H      -3.663000    1.775000   -0.084000
H      -3.647000    0.847000   -1.614000
H      -1.199000    2.085000   -0.186000
C      -1.651000   -1.145000   -1.133000
C      -1.134000   -2.499000   -0.681000
H      -1.552000   -2.816000    0.284000
H      -0.039000   -2.519000   -0.610000
H      -1.430000   -3.245000   -1.431000
H      -1.226000   -0.880000   -2.111000
H      -2.742000   -1.162000   -1.246000
H      -0.229000    0.037000   -0.116000
H      -1.128000    1.346000   -1.793000
H      -1.642000    0.787000    1.698000
N       1.512000    0.284000    0.023000
C       2.010000   -0.379000   -1.205000
C       2.078000   -0.281000    1.267000
C       1.747000    1.745000   -0.052000
C       1.896000   -1.783000    1.432000
C       3.526000   -0.434000   -1.399000
C       1.228000    2.548000    1.136000
H       1.555000    0.148000   -2.058000
H       3.747000   -0.916000   -2.363000
H       3.982000    0.567000   -1.418000
H       4.025000   -1.022000   -0.614000
H       2.306000   -2.088000    2.407000
H       0.835000   -2.070000    1.419000
H       2.418000   -2.366000    0.659000
H       1.586000    0.224000    2.109000
H       3.154000   -0.027000    1.342000
H       1.826000    2.389000    2.044000
H       0.181000    2.309000    1.380000
H       1.275000    3.619000    0.893000
H       2.828000    1.952000   -0.164000
H       1.269000    2.098000   -0.978000
H       1.610000   -1.403000   -1.227000
65
Crptbu_S_2_C_0_optfreq   E(UB3LYP)   -2464.909885
Cr     -0.002000   -0.052000   -0.563000
O      -1.429000   -1.251000   -1.081000
N       1.332000    1.453000   -0.130000
N      -1.358000    1.437000   -0.146000
C       2.690000   -1.165000   -0.678000
C       3.485000   -2.343000   -0.781000
C       4.803000   -2.390000   -0.372000
H       5.348000   -3.331000   -0.469000
C       5.443000   -1.255000    0.181000
C       4.688000   -0.092000    0.257000
H       5.147000    0.789000    0.697000
C       3.337000    0.012000   -0.171000
C       2.686000    1.333000   -0.107000
C       3.463000    2.514000   -0.021000
H       4.548000    2.456000   -0.069000
C       2.853000    3.752000    0.097000
H       3.459000    4.657000    0.165000
C       1.458000    3.838000    0.116000
H       0.969000    4.804000    0.217000
C       0.722000    2.663000   -0.015000
C      -0.764000    2.655000   -0.035000
C      -1.518000    3.823000    0.055000
H      -1.043000    4.797000    0.143000
C      -2.911000    3.720000    0.004000
H      -3.528000    4.619000    0.039000
C      -3.503000    2.472000   -0.103000
H      -4.586000    2.398000   -0.173000
C      -2.709000    1.302000   -0.149000
C      -3.341000   -0.030000   -0.201000
C      -4.685000   -0.152000    0.228000
H      -5.163000    0.726000    0.661000
C      -5.426000   -1.330000    0.167000
C      -4.771000   -2.458000   -0.371000
H      -5.294000   -3.411000   -0.459000
C      -3.450000   -2.392000   -0.783000
C      -2.675000   -1.205000   -0.696000
C       6.899000   -1.349000    0.661000
C       7.406000   -0.019000    1.238000
H       7.377000    0.789000    0.490000
H       8.451000   -0.131000    1.567000
H       6.814000    0.300000    2.110000
C       7.803000   -1.737000   -0.529000
H       7.508000   -2.703000   -0.966000
H       8.853000   -1.822000   -0.204000
H       7.750000   -0.976000   -1.323000
C       7.010000   -2.428000    1.759000
H       6.377000   -2.172000    2.624000
H       8.051000   -2.517000    2.110000
H       6.695000   -3.417000    1.392000
C      -6.874000   -1.360000    0.682000
C      -6.889000   -1.037000    2.192000
H      -6.298000   -1.777000    2.755000
H      -7.920000   -1.052000    2.582000
H      -6.467000   -0.041000    2.397000
C      -7.716000   -0.308000   -0.071000
H      -7.323000    0.709000    0.074000
H      -8.758000   -0.319000    0.287000
H      -7.724000   -0.516000   -1.153000
C      -7.528000   -2.735000    0.476000
H      -7.559000   -3.016000   -0.588000
H      -8.564000   -2.714000    0.847000
H      -6.994000   -3.527000    1.024000
O       1.447000   -1.233000   -1.062000
H       2.993000   -3.228000   -1.191000
H      -2.947000   -3.275000   -1.184000
65
Crptbu_S_threehalves_C_m1_optfreq   E(UB3LYP)   -2465.010175
Cr     -0.001000    0.018000   -0.641000
O      -1.429000   -1.179000   -1.219000
N       1.317000    1.467000   -0.145000
N      -1.340000    1.451000   -0.156000
C       2.676000   -1.128000   -0.769000
C       3.457000   -2.316000   -0.870000
C       4.760000   -2.398000   -0.411000
H       5.293000   -3.347000   -0.510000
C       5.392000   -1.290000    0.195000
C       4.646000   -0.116000    0.273000
H       5.094000    0.751000    0.754000
C       3.321000    0.025000   -0.207000
C       2.680000    1.363000   -0.128000
C       3.467000    2.516000   -0.032000
H       4.551000    2.445000   -0.083000
C       2.857000    3.784000    0.110000
H       3.476000    4.680000    0.191000
C       1.482000    3.880000    0.140000
H       1.000000    4.850000    0.258000
C       0.697000    2.708000    0.001000
C      -0.736000    2.700000   -0.006000
C      -1.537000    3.862000    0.120000
H      -1.068000    4.838000    0.238000
C      -2.910000    3.750000    0.075000
H      -3.541000    4.639000    0.147000
C      -3.504000    2.474000   -0.068000
H      -4.587000    2.388000   -0.129000
C      -2.701000    1.331000   -0.151000
C      -3.324000   -0.016000   -0.228000
C      -4.642000   -0.177000    0.251000
H      -5.108000    0.682000    0.734000
C      -5.376000   -1.364000    0.175000
C      -4.732000   -2.461000   -0.427000
H      -5.245000   -3.418000   -0.529000
C      -3.426000   -2.358000   -0.888000
C      -2.663000   -1.164000   -0.790000
C       6.825000   -1.417000    0.734000
C       7.330000   -0.106000    1.356000
H       7.342000    0.716000    0.623000
H       8.359000   -0.240000    1.725000
H       6.708000    0.207000    2.209000
C       7.775000   -1.800000   -0.420000
H       7.484000   -2.754000   -0.886000
H       8.809000   -1.909000   -0.053000
H       7.769000   -1.026000   -1.204000
C       6.873000   -2.515000    1.817000
H       6.209000   -2.262000    2.659000
H       7.897000   -2.629000    2.211000
H       6.556000   -3.491000    1.420000
C      -6.802000   -1.427000    0.746000
C      -6.763000   -1.148000    2.264000
H      -6.143000   -1.896000    2.782000
H      -7.778000   -1.185000    2.694000
H      -6.343000   -0.154000    2.481000
C      -7.687000   -0.365000    0.058000
H      -7.296000    0.652000    0.215000
H      -8.713000   -0.396000    0.459000
H      -7.737000   -0.544000   -1.028000
C      -7.448000   -2.804000    0.527000
H      -7.519000   -3.054000   -0.543000
H      -8.469000   -2.808000    0.940000
H      -6.882000   -3.604000    1.028000
O       1.444000   -1.165000   -1.200000
H       2.968000   -3.182000   -1.322000
H      -2.927000   -3.220000   -1.339000
68
Crptbu_CO2_S_threehalves_C_m1_optfreq   E(UB3LYP)   -2653.461437
Cr     -0.000426   -0.009260   -0.607605
O      -1.411951   -1.131062   -1.341776
N       1.323437    1.501187   -0.313255
N      -1.345191    1.484257   -0.326774
C       2.666143   -1.090663   -0.916675
C       3.442874   -2.279513   -1.032266
C       4.748746   -2.360108   -0.586978
H       5.279573   -3.310010   -0.690078
C       5.393391   -1.252248    0.011280
C       4.656355   -0.076258    0.096247
H       5.116224    0.788039    0.569134
C       3.321699    0.059676   -0.364129
C       2.679522    1.384238   -0.287158
C       3.459222    2.554893   -0.174206
H       4.543954    2.489437   -0.221675
C       2.853746    3.796223   -0.022617
H       3.462743    4.697581    0.068821
C       1.463143    3.881082    0.003856
H       0.973424    4.843993    0.133619
C       0.718195    2.710798   -0.158514
C      -0.757263    2.702066   -0.171529
C      -1.520080    3.864337   -0.033868
H      -1.044495    4.834871    0.091406
C      -2.908666    3.762103   -0.082554
H      -3.530028    4.656796   -0.011430
C      -3.496201    2.511176   -0.230043
H      -4.579143    2.429815   -0.293107
C      -2.699309    1.351081   -0.318625
C      -3.322576    0.015813   -0.387135
C      -4.650252   -0.138565    0.071446
H      -5.130299    0.721547    0.538111
C      -5.373392   -1.329027   -0.002710
C      -4.714499   -2.429202   -0.588497
H      -5.223041   -3.389023   -0.686945
C      -3.405444   -2.328976   -1.035012
C      -2.647837   -1.131433   -0.930892
C       6.829729   -1.387025    0.537721
C       7.352500   -0.074015    1.140152
H       7.364048    0.739274    0.397978
H       8.384143   -0.213639    1.498695
H       6.743689    0.253328    1.997150
C       7.764825   -1.792630   -0.621381
H       7.462047   -2.749295   -1.073278
H       8.800649   -1.905477   -0.261461
H       7.758516   -1.027476   -1.413848
C       6.874932   -2.474056    1.632713
H       6.220854   -2.204240    2.477030
H       7.900824   -2.594089    2.018075
H       6.544625   -3.451193    1.248795
C      -6.806446   -1.396691    0.550390
C      -6.790334   -1.087841    2.062510
H      -6.167980   -1.818115    2.603633
H      -7.810422   -1.131066    2.478527
H      -6.387174   -0.084310    2.266865
C      -7.690961   -0.358118   -0.171440
H      -7.313951    0.666056   -0.029220
H      -8.722769   -0.391914    0.215319
H      -7.723958   -0.558246   -1.254182
C      -7.433874   -2.784868    0.349133
H      -7.490860   -3.056100   -0.716492
H      -8.459011   -2.792189    0.751020
H      -6.865296   -3.569537    0.871767
O       1.431694   -1.112068   -1.328872
C      -0.008920   -0.147952    1.490662
O      -0.019095    0.728824    2.349904
O       0.000897   -1.392883    1.502916
H       2.947317   -3.146043   -1.476914
H      -2.897864   -3.192894   -1.471257
68
Crptbu_CO2_S_threehalves_C_m1_tsopt   E(UB3LYP)   -2653.458341
C      -0.026000    0.038000    1.659000
Cr     -0.001000    0.021000   -0.754000
O      -1.415000   -1.140000   -1.408000
N       1.311000    1.487000   -0.344000
N      -1.332000    1.474000   -0.359000
C       2.661000   -1.114000   -0.932000
C       3.430000   -2.309000   -1.025000
C       4.730000   -2.397000   -0.560000
H       5.256000   -3.350000   -0.650000
C       5.370000   -1.289000    0.041000
C       4.636000   -0.109000    0.110000
H       5.091000    0.755000    0.588000
C       3.311000    0.036000   -0.375000
C       2.676000    1.370000   -0.306000
C       3.458000    2.527000   -0.187000
H       4.543000    2.454000   -0.225000
C       2.858000    3.786000   -0.038000
H       3.477000    4.680000    0.059000
C       1.476000    3.880000   -0.021000
H       0.991000    4.847000    0.107000
C       0.709000    2.716000   -0.190000
C      -0.744000    2.709000   -0.198000
C      -1.527000    3.864000   -0.041000
H      -1.055000    4.837000    0.090000
C      -2.908000    3.754000   -0.074000
H      -3.538000    4.642000    0.015000
C      -3.492000    2.488000   -0.227000
H      -4.576000    2.400000   -0.276000
C      -2.695000    1.342000   -0.335000
C      -3.312000   -0.001000   -0.405000
C      -4.626000   -0.170000    0.085000
H      -5.097000    0.685000    0.571000
C      -5.347000   -1.363000    0.018000
C      -4.697000   -2.456000   -0.589000
H      -5.202000   -3.418000   -0.683000
C      -3.398000   -2.344000   -1.062000
C      -2.646000   -1.143000   -0.970000
C       6.798000   -1.426000    0.588000
C       7.316000   -0.114000    1.198000
H       7.339000    0.699000    0.455000
H       8.342000   -0.256000    1.571000
H       6.695000    0.215000    2.045000
C       7.749000   -1.834000   -0.557000
H       7.450000   -2.790000   -1.014000
H       8.780000   -1.949000   -0.184000
H       7.755000   -1.069000   -1.350000
C       6.827000   -2.513000    1.684000
H       6.162000   -2.242000    2.519000
H       7.848000   -2.634000    2.084000
H       6.501000   -3.490000    1.296000
C      -6.766000   -1.440000    0.604000
C      -6.715000   -1.152000    2.119000
H      -6.080000   -1.889000    2.635000
H      -7.725000   -1.201000    2.559000
H      -6.307000   -0.151000    2.327000
C      -7.670000   -0.394000   -0.083000
H      -7.291000    0.629000    0.064000
H      -8.692000   -0.434000    0.328000
H      -7.728000   -0.579000   -1.167000
C      -7.397000   -2.826000    0.399000
H      -7.477000   -3.084000   -0.669000
H      -8.413000   -2.840000    0.823000
H      -6.816000   -3.617000    0.898000
O       1.430000   -1.137000   -1.367000
O      -0.026000    1.018000    2.341000
O      -0.032000   -1.168000    1.584000
H       2.936000   -3.175000   -1.472000
H      -2.894000   -3.202000   -1.515000
104
Crptbu_CO2H_DMF_TEAH_S_2_C_0_optfreq   E(UB3LYP)   -3195.174452
Cr     -0.450000    0.624000   -0.656000
O      -1.808000   -0.067000   -1.826000
N       0.811000    1.587000    0.624000
N      -1.857000    1.198000    0.679000
C       2.321000    0.212000   -1.578000
C       3.192000   -0.476000   -2.463000
C       4.562000   -0.528000   -2.270000
H       5.172000   -1.085000   -2.985000
C       5.161000    0.094000   -1.155000
C       4.312000    0.791000   -0.299000
H       4.740000    1.258000    0.583000
C       2.910000    0.903000   -0.476000
C       2.148000    1.747000    0.488000
C       2.822000    2.707000    1.261000
H       3.884000    2.888000    1.119000
C       2.102000    3.472000    2.206000
H       2.626000    4.214000    2.814000
C       0.746000    3.291000    2.353000
H       0.186000    3.880000    3.078000
C       0.074000    2.342000    1.533000
C      -1.340000    2.137000    1.562000
C      -2.237000    2.852000    2.406000
H      -1.859000    3.609000    3.093000
C      -3.587000    2.589000    2.335000
H      -4.287000    3.149000    2.961000
C      -4.076000    1.594000    1.457000
H      -5.144000    1.398000    1.392000
C      -3.172000    0.889000    0.648000
C      -3.644000   -0.202000   -0.243000
C      -4.842000   -0.867000    0.080000
H      -5.338000   -0.587000    1.010000
C      -5.414000   -1.879000   -0.698000
C      -4.728000   -2.231000   -1.874000
H      -5.118000   -3.009000   -2.531000
C      -3.533000   -1.611000   -2.222000
C      -2.944000   -0.600000   -1.427000
C       6.677000   -0.013000   -0.929000
C       7.121000    0.690000    0.362000
H       6.892000    1.767000    0.342000
H       8.209000    0.583000    0.489000
H       6.637000    0.254000    1.250000
C       7.411000    0.640000   -2.119000
H       7.159000    0.148000   -3.071000
H       8.503000    0.572000   -1.985000
H       7.141000    1.704000   -2.207000
C       7.085000   -1.498000   -0.832000
H       6.607000   -1.981000    0.034000
H       8.177000   -1.590000   -0.710000
H       6.802000   -2.062000   -1.734000
C      -6.718000   -2.554000   -0.244000
C      -6.494000   -3.239000    1.121000
H      -5.706000   -4.006000    1.048000
H      -7.420000   -3.730000    1.465000
H      -6.190000   -2.516000    1.893000
C      -7.829000   -1.492000   -0.104000
H      -7.562000   -0.719000    0.632000
H      -8.771000   -1.958000    0.226000
H      -8.013000   -0.991000   -1.068000
C      -7.193000   -3.618000   -1.245000
H      -7.387000   -3.185000   -2.239000
H      -8.131000   -4.072000   -0.889000
H      -6.455000   -4.426000   -1.363000
O       1.028000    0.140000   -1.833000
C      -0.247000   -1.198000    0.301000
O      -0.613000   -1.597000    1.386000
O       0.476000   -2.106000   -0.475000
H       0.730000   -1.594000   -1.278000
C      -1.873000    3.020000   -1.549000
O      -0.697000    2.611000   -1.563000
H      -2.695000    2.403000   -1.957000
N      -2.262000    4.185000   -1.035000
C      -1.311000    5.082000   -0.396000
H      -1.305000    6.057000   -0.909000
H      -1.595000    5.235000    0.656000
H      -0.314000    4.631000   -0.439000
C      -3.664000    4.565000   -1.003000
H      -4.268000    3.799000   -1.506000
H      -4.004000    4.653000    0.041000
H      -3.814000    5.532000   -1.509000
H       2.729000   -0.982000   -3.313000
H      -3.001000   -1.899000   -3.131000
H       1.744000   -2.728000    0.587000
N       2.570000   -2.872000    1.211000
C       2.345000   -4.158000    1.958000
H       2.229000   -4.932000    1.190000
H       3.268000   -4.379000    2.512000
C       1.127000   -4.120000    2.865000
H       0.255000   -3.706000    2.337000
H       1.300000   -3.519000    3.768000
H       0.896000   -5.146000    3.186000
C       3.763000   -2.943000    0.297000
H       3.952000   -1.916000   -0.038000
H       4.621000   -3.268000    0.900000
C       3.548000   -3.850000   -0.901000
H       2.656000   -3.551000   -1.471000
H       3.457000   -4.910000   -0.625000
H       4.417000   -3.751000   -1.567000
C       2.604000   -1.640000    2.079000
H       2.622000   -0.796000    1.379000
H       1.642000   -1.601000    2.601000
C       3.777000   -1.575000    3.038000
H       4.743000   -1.548000    2.514000
H       3.785000   -2.411000    3.753000
H       3.691000   -0.644000    3.617000
104
Crptbu_CO2H_DMF_TEAH_S_2_C_0_tsopt   E(UB3LYP)   -3195.148832
H       1.504000   -2.644000    0.192000
O       0.614000   -2.345000   -0.399000
H       0.889000   -1.728000   -1.111000
Cr     -0.442000    0.579000   -0.568000
O      -1.769000   -0.190000   -1.707000
N       0.793000    1.578000    0.726000
N      -1.884000    1.213000    0.719000
C       2.350000    0.205000   -1.445000
C       3.230000   -0.401000   -2.376000
C       4.604000   -0.384000   -2.215000
H       5.227000   -0.884000   -2.960000
C       5.193000    0.229000   -1.089000
C       4.330000    0.863000   -0.199000
H       4.756000    1.327000    0.684000
C       2.921000    0.914000   -0.348000
C       2.137000    1.732000    0.620000
C       2.793000    2.687000    1.413000
H       3.859000    2.861000    1.303000
C       2.056000    3.465000    2.332000
H       2.571000    4.201000    2.953000
C       0.693000    3.307000    2.433000
H       0.117000    3.910000    3.134000
C       0.037000    2.360000    1.601000
C      -1.382000    2.187000    1.579000
C      -2.296000    2.968000    2.340000
H      -1.927000    3.753000    2.998000
C      -3.648000    2.741000    2.218000
H      -4.358000    3.354000    2.778000
C      -4.125000    1.713000    1.370000
H      -5.194000    1.540000    1.269000
C      -3.211000    0.941000    0.643000
C      -3.679000   -0.183000   -0.208000
C      -4.912000   -0.794000    0.094000
H      -5.440000   -0.451000    0.983000
C      -5.479000   -1.828000   -0.658000
C      -4.753000   -2.264000   -1.780000
H      -5.137000   -3.064000   -2.413000
C      -3.523000   -1.701000   -2.102000
C      -2.944000   -0.667000   -1.334000
C       6.712000    0.165000   -0.880000
C       7.150000    0.865000    0.415000
H       6.885000    1.934000    0.412000
H       8.243000    0.792000    0.526000
H       6.693000    0.401000    1.303000
C       7.418000    0.850000   -2.069000
H       7.170000    0.364000   -3.025000
H       8.512000    0.807000   -1.945000
H       7.122000    1.909000   -2.141000
C       7.157000   -1.311000   -0.804000
H       6.684000   -1.818000    0.051000
H       8.250000   -1.378000   -0.678000
H       6.890000   -1.867000   -1.715000
C      -6.826000   -2.435000   -0.234000
C      -6.694000   -3.045000    1.178000
H      -5.930000   -3.839000    1.190000
H      -7.651000   -3.486000    1.500000
H      -6.406000   -2.288000    1.922000
C      -7.905000   -1.332000   -0.214000
H      -7.651000   -0.527000    0.492000
H      -8.879000   -1.750000    0.091000
H      -8.023000   -0.882000   -1.212000
C      -7.285000   -3.541000   -1.196000
H      -7.418000   -3.161000   -2.221000
H      -8.253000   -3.946000   -0.863000
H      -6.569000   -4.376000   -1.231000
O       1.054000    0.045000   -1.662000
C      -0.390000   -1.175000    0.589000
O      -0.770000   -1.701000    1.548000
C      -1.823000    2.910000   -1.620000
O      -0.655000    2.472000   -1.533000
H      -2.634000    2.284000   -2.032000
N      -2.198000    4.116000   -1.214000
C      -1.256000    5.028000   -0.580000
H      -1.178000    5.958000   -1.165000
H      -1.607000    5.272000    0.434000
H      -0.276000    4.542000   -0.518000
C      -3.583000    4.549000   -1.313000
H      -4.184000    3.767000   -1.793000
H      -3.985000    4.739000   -0.305000
H      -3.654000    5.475000   -1.905000
H       2.773000   -0.908000   -3.228000
H      -2.958000   -2.053000   -2.968000
N       2.636000   -2.978000    1.019000
C       2.422000   -4.317000    1.613000
H       2.344000   -5.024000    0.776000
H       3.316000   -4.615000    2.192000
C       1.172000   -4.427000    2.475000
H       0.282000   -4.067000    1.939000
H       1.257000   -3.861000    3.414000
H       1.009000   -5.482000    2.741000
C       3.826000   -2.956000    0.138000
H       4.023000   -1.905000   -0.104000
H       4.707000   -3.330000    0.690000
C       3.655000   -3.743000   -1.154000
H       2.764000   -3.413000   -1.708000
H       3.577000   -4.827000   -0.985000
H       4.531000   -3.570000   -1.797000
C       2.669000   -1.870000    2.005000
H       2.661000   -0.938000    1.421000
H       1.724000   -1.893000    2.562000
C       3.847000   -1.861000    2.972000
H       4.808000   -1.748000    2.450000
H       3.891000   -2.776000    3.583000
H       3.742000   -1.007000    3.659000
79
Crptbu_DMF_CO_S_1_C_0_optfreq   E(UB3LYP)   -2826.528596
Cr     -0.094000   -0.031000    0.216000
O       1.352000   -0.720000    1.310000
N      -1.404000    1.018000   -0.912000
N       1.244000    0.959000   -0.941000
C      -2.776000   -0.876000    0.955000
C      -3.560000   -1.819000    1.677000
C      -4.878000   -2.082000    1.358000
H      -5.420000   -2.829000    1.943000
C      -5.522000   -1.422000    0.284000
C      -4.772000   -0.477000   -0.406000
H      -5.232000    0.031000   -1.250000
C      -3.423000   -0.156000   -0.102000
C      -2.766000    0.927000   -0.853000
C      -3.539000    1.898000   -1.524000
H      -4.622000    1.878000   -1.436000
C      -2.934000    2.901000   -2.272000
H      -3.542000    3.649000   -2.783000
C      -1.543000    2.946000   -2.352000
H      -1.050000    3.718000   -2.938000
C      -0.800000    1.997000   -1.651000
C       0.670000    1.963000   -1.667000
C       1.445000    2.875000   -2.386000
H       0.977000    3.668000   -2.966000
C       2.833000    2.763000   -2.335000
H       3.464000    3.482000   -2.861000
C       3.406000    1.731000   -1.600000
H       4.489000    1.655000   -1.535000
C       2.599000    0.800000   -0.916000
C       3.214000   -0.325000   -0.187000
C       4.515000   -0.743000   -0.549000
H       4.979000   -0.270000   -1.415000
C       5.227000   -1.744000    0.110000
C       4.588000   -2.357000    1.207000
H       5.090000   -3.143000    1.771000
C       3.304000   -1.993000    1.586000
C       2.566000   -0.994000    0.902000
C      -6.974000   -1.769000   -0.073000
C      -7.493000   -0.945000   -1.262000
H      -7.471000    0.135000   -1.049000
H      -8.536000   -1.222000   -1.479000
H      -6.903000   -1.127000   -2.174000
C      -7.881000   -1.488000    1.143000
H      -7.581000   -2.080000    2.021000
H      -8.929000   -1.740000    0.911000
H      -7.839000   -0.423000    1.423000
C      -7.067000   -3.265000   -0.444000
H      -6.433000   -3.491000   -1.316000
H      -8.105000   -3.538000   -0.694000
H      -6.742000   -3.910000    0.386000
C       6.631000   -2.140000   -0.378000
C       6.540000   -2.676000   -1.822000
H       5.886000   -3.561000   -1.870000
H       7.537000   -2.966000   -2.192000
H       6.134000   -1.919000   -2.511000
C       7.556000   -0.905000   -0.349000
H       7.180000   -0.099000   -0.998000
H       8.567000   -1.172000   -0.699000
H       7.641000   -0.504000    0.673000
C       7.258000   -3.232000    0.503000
H       7.365000   -2.901000    1.548000
H       8.262000   -3.481000    0.127000
H       6.661000   -4.156000    0.496000
O      -1.530000   -0.716000    1.304000
C      -0.120000   -1.570000   -0.940000
O      -0.137000   -2.488000   -1.629000
C       0.903000    2.088000    2.123000
O      -0.079000    1.725000    1.455000
H       1.779000    1.426000    2.242000
N       0.995000    3.267000    2.740000
C      -0.080000    4.244000    2.666000
H      -0.471000    4.456000    3.674000
H       0.294000    5.184000    2.231000
H      -0.883000    3.843000    2.038000
C       2.176000    3.627000    3.507000
H       2.908000    2.809000    3.470000
H       2.638000    4.538000    3.094000
H       1.908000    3.818000    4.559000
H      -3.065000   -2.347000    2.495000
H       2.810000   -2.484000    2.427000
67
CrnPr_S_2_C_0_optfreq   E(UB3LYP)   -2615.212370
Cr      0.034000    0.289000    0.303000
O       1.453000   -0.999000    0.564000
N      -1.278000    1.852000    0.093000
N       1.410000    1.799000    0.091000
C      -2.663000   -0.793000    0.195000
C      -3.453000   -1.994000    0.067000
C      -4.765000   -1.956000   -0.375000
H      -5.337000   -2.879000   -0.481000
C      -5.381000   -0.729000   -0.719000
C      -4.647000    0.435000   -0.577000
H      -5.119000    1.372000   -0.871000
C      -3.300000    0.448000   -0.114000
C      -2.632000    1.752000    0.050000
C      -3.397000    2.939000    0.162000
H      -4.482000    2.883000    0.198000
C      -2.773000    4.172000    0.254000
H      -3.369000    5.082000    0.340000
C      -1.377000    4.246000    0.246000
H      -0.878000    5.210000    0.306000
C      -0.654000    3.058000    0.178000
C       0.833000    3.028000    0.187000
C       1.603000    4.184000    0.282000
H       1.141000    5.166000    0.358000
C       2.994000    4.055000    0.301000
H       3.625000    4.940000    0.408000
C       3.570000    2.800000    0.192000
H       4.651000    2.700000    0.234000
C       2.759000    1.648000    0.056000
C       3.376000    0.320000   -0.124000
C       4.708000    0.260000   -0.612000
H       5.208000    1.185000   -0.903000
C       5.403000   -0.929000   -0.785000
C       4.747000   -2.126000   -0.430000
H       5.249000   -3.091000   -0.536000
C       3.442000   -2.122000    0.033000
C       2.693000   -0.905000    0.175000
C      -6.817000   -0.709000   -1.186000
C      -7.832000   -0.856000   -0.041000
H      -7.622000   -1.791000    0.507000
H      -7.670000   -0.038000    0.682000
C       6.829000   -0.948000   -1.280000
C       7.864000   -1.063000   -0.150000
H       7.725000   -0.216000    0.545000
H       7.653000   -1.974000    0.438000
O      -1.433000   -0.932000    0.595000
O       2.834000   -3.325000    0.287000
O      -2.789000   -3.133000    0.399000
C      -3.472000   -4.363000    0.300000
C       2.449000   -3.562000    1.635000
C      -9.282000   -0.852000   -0.522000
C       9.304000   -1.093000   -0.657000
H      -6.984000   -1.524000   -1.913000
H      -7.017000    0.234000   -1.723000
H      -9.470000   -1.681000   -1.223000
H      -9.523000    0.087000   -1.048000
H      -9.987000   -0.956000    0.318000
H      -3.797000   -4.570000   -0.736000
H      -4.360000   -4.393000    0.957000
H      -2.767000   -5.143000    0.615000
H       1.701000   -2.830000    1.973000
H       3.326000   -3.526000    2.307000
H       2.017000   -4.572000    1.671000
H       9.546000   -0.178000   -1.223000
H       9.471000   -1.951000   -1.330000
H      10.024000   -1.174000    0.173000
H       7.031000   -0.031000   -1.859000
H       6.970000   -1.793000   -1.977000
67
CrnPr_S_threehalves_C_m1_optfreq   E(UB3LYP)   -2615.312672
Cr      0.033000    0.315000    0.326000
O       1.446000   -0.996000    0.611000
N      -1.263000    1.843000    0.108000
N       1.393000    1.788000    0.095000
C      -2.655000   -0.793000    0.240000
C      -3.437000   -1.997000    0.100000
C      -4.740000   -1.975000   -0.376000
H      -5.303000   -2.902000   -0.488000
C      -5.348000   -0.755000   -0.750000
C      -4.618000    0.413000   -0.601000
H      -5.080000    1.350000   -0.916000
C      -3.290000    0.442000   -0.097000
C      -2.628000    1.760000    0.077000
C      -3.399000    2.922000    0.197000
H      -4.484000    2.856000    0.235000
C      -2.772000    4.185000    0.295000
H      -3.378000    5.089000    0.385000
C      -1.396000    4.268000    0.278000
H      -0.900000    5.237000    0.342000
C      -0.626000    3.081000    0.192000
C       0.807000    3.051000    0.189000
C       1.624000    4.205000    0.278000
H       1.169000    5.192000    0.351000
C       2.996000    4.067000    0.290000
H       3.639000    4.946000    0.384000
C       3.571000    2.779000    0.183000
H       4.653000    2.669000    0.217000
C       2.753000    1.652000    0.057000
C       3.363000    0.308000   -0.127000
C       4.678000    0.231000   -0.647000
H       5.171000    1.152000   -0.961000
C       5.370000   -0.964000   -0.816000
C       4.720000   -2.152000   -0.433000
H       5.215000   -3.122000   -0.535000
C       3.423000   -2.131000    0.056000
C       2.682000   -0.911000    0.200000
C      -6.771000   -0.741000   -1.256000
C      -7.821000   -0.839000   -0.137000
H      -7.634000   -1.756000    0.450000
H      -7.672000    0.003000    0.561000
C       6.788000   -0.989000   -1.337000
C       7.846000   -1.038000   -0.223000
H       7.708000   -0.162000    0.435000
H       7.659000   -1.924000    0.409000
O      -1.430000   -0.922000    0.667000
O       2.816000   -3.333000    0.340000
O      -2.777000   -3.135000    0.463000
C      -3.457000   -4.365000    0.365000
C       2.453000   -3.540000    1.697000
C      -9.257000   -0.840000   -0.657000
C       9.278000   -1.072000   -0.754000
H      -6.928000   -1.580000   -1.959000
H      -6.949000    0.183000   -1.832000
H      -9.434000   -1.693000   -1.334000
H      -9.475000    0.080000   -1.224000
H      -9.987000   -0.909000    0.165000
H      -3.758000   -4.589000   -0.675000
H      -4.362000   -4.388000    1.000000
H      -2.761000   -5.141000    0.708000
H       1.714000   -2.797000    2.031000
H       3.340000   -3.495000    2.355000
H       2.017000   -4.548000    1.763000
H       9.497000   -0.180000   -1.365000
H       9.445000   -1.957000   -1.391000
H      10.014000   -1.105000    0.065000
H       6.969000   -0.096000   -1.960000
H       6.929000   -1.863000   -1.997000
70
CrnPr_CO2_S_threehalves_C_m1_optfreq   E(UB3LYP)   -2803.764174
Cr     -0.035869    0.255129   -0.203394
O      -1.421115   -1.038701   -0.611190
N       1.267191    1.802930   -0.296476
N      -1.407195    1.743154   -0.305404
C       2.646167   -0.827753   -0.327141
C       3.436028   -2.029684   -0.205428
C       4.760225   -1.991252    0.199271
H       5.331635   -2.914243    0.305648
C       5.387959   -0.760321    0.507828
C       4.654592    0.404294    0.365844
H       5.138118    1.345550    0.628875
C       3.297672    0.415107   -0.063462
C       2.626100    1.713110   -0.260310
C       3.384970    2.893784   -0.408832
H       4.470224    2.837758   -0.447961
C       2.759324    4.128426   -0.526532
H       3.353891    5.037500   -0.635074
C       1.367478    4.195628   -0.514877
H       0.862957    5.156063   -0.597367
C       0.641720    3.006907   -0.413233
C      -0.834026    2.972554   -0.429892
C      -1.610352    4.124698   -0.572667
H      -1.146599    5.104041   -0.669654
C      -2.996841    3.995396   -0.613462
H      -3.628474    4.874026   -0.757186
C      -3.569043    2.736554   -0.478486
H      -4.649776    2.630434   -0.536501
C      -2.761140    1.595800   -0.287853
C      -3.380985    0.274880   -0.062850
C      -4.728831    0.220817    0.376746
H      -5.248385    1.150788    0.611019
C      -5.419214   -0.968646    0.568771
C      -4.740008   -2.172155    0.288179
H      -5.237278   -3.137667    0.415283
C      -3.417343   -2.172864   -0.122040
C      -2.676151   -0.953390   -0.281368
C       6.836141   -0.738439    0.935488
C       7.820391   -0.903386   -0.233730
H       7.592684   -1.844485   -0.764521
H       7.642290   -0.093398   -0.962643
C      -6.864607   -0.982695    1.005590
C      -7.851967   -1.137567   -0.162406
H      -7.689191   -0.310088   -0.875125
H      -7.611865   -2.063964   -0.713282
O       1.402477   -0.959425   -0.678642
C      -0.040539    0.644021    1.859470
O      -0.087306    1.704284    2.475942
O       0.021546   -0.558542    2.176614
O      -2.792638   -3.382630   -0.292144
O       2.757755   -3.172310   -0.502127
C       3.441290   -4.401644   -0.409448
C      -2.258612   -3.655962   -1.581520
C       9.282485   -0.898199    0.207557
C      -9.311850   -1.162703    0.285343
H       7.021963   -1.543777    1.668733
H       7.052990    0.210593    1.454408
H       9.487499   -1.720074    0.913924
H       9.541549    0.045560    0.716160
H       9.964916   -1.015060   -0.649323
H       3.796231   -4.598290    0.618310
H       4.309365   -4.442055   -1.091901
H       2.725656   -5.184061   -0.695143
H      -1.425539   -2.980074   -1.822551
H      -3.039109   -3.564287   -2.359048
H      -1.900349   -4.695208   -1.562554
H      -9.582004   -0.233182    0.813992
H      -9.501688   -2.001512    0.975837
H      -9.996445   -1.272137   -0.570772
H      -7.095987   -0.049877    1.547467
H      -7.030343   -1.807862    1.720634
70
CrnPr_CO2_S_threehalves_C_m1_tsopt   E(UB3LYP)   -2803.760974
C      -0.028000    0.775000    1.914000
Cr     -0.030000    0.257000   -0.444000
O      -1.432000   -1.039000   -0.788000
N       1.261000    1.791000   -0.368000
N      -1.382000    1.738000   -0.348000
C       2.641000   -0.847000   -0.387000
C       3.408000   -2.053000   -0.194000
C       4.711000   -2.021000    0.278000
H       5.266000   -2.948000    0.432000
C       5.334000   -0.791000    0.595000
C       4.617000    0.377000    0.398000
H       5.092000    1.320000    0.674000
C       3.286000    0.394000   -0.101000
C       2.629000    1.701000   -0.320000
C       3.394000    2.867000   -0.458000
H       4.479000    2.801000   -0.489000
C       2.776000    4.120000   -0.576000
H       3.382000    5.022000   -0.679000
C       1.392000    4.199000   -0.562000
H       0.894000    5.165000   -0.638000
C       0.641000    3.016000   -0.470000
C      -0.812000    2.987000   -0.458000
C      -1.610000    4.140000   -0.537000
H      -1.151000    5.124000   -0.618000
C      -2.990000    4.008000   -0.530000
H      -3.632000    4.886000   -0.622000
C      -3.556000    2.731000   -0.407000
H      -4.639000    2.622000   -0.425000
C      -2.744000    1.596000   -0.283000
C      -3.350000    0.263000   -0.066000
C      -4.664000    0.192000    0.462000
H      -5.161000    1.116000    0.760000
C      -5.345000   -1.003000    0.661000
C      -4.690000   -2.196000    0.299000
H      -5.179000   -3.166000    0.427000
C      -3.396000   -2.180000   -0.197000
C      -2.665000   -0.958000   -0.370000
C       6.759000   -0.772000    1.095000
C       7.801000   -0.945000   -0.022000
H       7.598000   -1.888000   -0.559000
H       7.662000   -0.138000   -0.763000
C      -6.759000   -1.027000    1.192000
C      -7.823000   -1.129000    0.087000
H      -7.701000   -0.274000   -0.601000
H      -7.627000   -2.033000   -0.516000
O       1.417000   -0.976000   -0.813000
O      -0.042000    1.877000    2.373000
O      -0.009000   -0.419000    2.093000
O      -2.782000   -3.382000   -0.457000
O       2.733000   -3.196000   -0.500000
C       3.396000   -4.430000   -0.341000
C      -2.422000   -3.619000   -1.811000
C       9.239000   -0.941000    0.493000
C      -9.250000   -1.164000    0.629000
H       6.905000   -1.574000    1.840000
H       6.953000    0.179000    1.620000
H       9.406000   -1.759000    1.214000
H       9.474000    0.005000    1.010000
H       9.964000   -1.063000   -0.327000
H       3.695000   -4.604000    0.708000
H       4.298000   -4.497000   -0.976000
H       2.687000   -5.212000   -0.644000
H      -1.691000   -2.877000   -2.167000
H      -3.313000   -3.597000   -2.466000
H      -1.977000   -4.623000   -1.854000
H      -9.477000   -0.256000    1.212000
H      -9.401000   -2.030000    1.297000
H      -9.991000   -1.235000   -0.183000
H      -6.947000   -0.116000    1.785000
H      -6.884000   -1.880000    1.882000
106
CrnPr_CO2H_DMF_TEAH_S_2_C_0_optfreq   E(UB3LYP)   -3345.479525
Cr     -0.374794    0.890548    0.440561
O       1.130273    0.376474    1.561179
N      -1.791080    1.590960   -0.828094
N       0.823090    2.135383   -0.646366
C      -2.751142   -0.632898    0.866101
C      -3.187524   -1.888845    1.400929
C      -4.276884   -2.564137    0.861596
H      -4.591473   -3.522636    1.276286
C      -4.979159   -2.035787   -0.242525
C      -4.559757   -0.821820   -0.771294
H      -5.077485   -0.426407   -1.646806
C      -3.458707   -0.102949   -0.246102
C      -3.079332    1.184959   -0.881412
C      -4.034973    1.970057   -1.542647
H      -5.082179    1.675671   -1.544079
C      -3.625164    3.167143   -2.177037
H      -4.364911    3.790766   -2.684759
C      -2.300444    3.547854   -2.159347
H      -1.982163    4.461528   -2.660598
C      -1.350840    2.740771   -1.472923
C       0.043011    3.041112   -1.358541
C       0.656404    4.207616   -1.894784
H       0.061110    4.929053   -2.453812
C       1.999204    4.427995   -1.680009
H       2.473637    5.332787   -2.067576
C       2.769686    3.485938   -0.957599
H       3.826688    3.664502   -0.772609
C       2.148752    2.329253   -0.465791
C       2.947402    1.270208    0.207602
C       4.306069    1.117690   -0.146671
H       4.729095    1.792892   -0.892008
C       5.116653    0.098112    0.349875
C       4.542096   -0.814279    1.252467
H       5.120530   -1.651930    1.650269
C       3.212624   -0.691376    1.629150
C       2.381028    0.358774    1.143100
C      -6.180340   -2.764353   -0.796800
C      -7.467160   -2.515014    0.006402
H      -7.295920   -2.809359    1.056783
H      -7.668214   -1.429493    0.024460
C       6.567544   -0.019555   -0.049815
C       7.529907    0.636801    0.952798
H       7.259218    1.702009    1.058206
H       7.372603    0.183738    1.947396
O      -1.724390   -0.044913    1.443701
C      -0.035452   -0.816885   -0.683188
O      -0.267209   -1.104679   -1.839118
O       0.565837   -1.821596    0.077318
H       0.772006   -1.434617    0.956779
C      -2.002250    2.989935    1.691355
O      -0.795106    2.694129    1.644174
H      -2.763255    2.229668    1.946483
N      -2.495987    4.197417    1.419442
C      -1.630654    5.288588    0.999115
H      -1.930223    5.633820   -0.002348
H      -1.710741    6.131098    1.704264
H      -0.597260    4.928264    0.962315
C      -3.926429    4.449957    1.445227
H      -4.457160    3.543162    1.762759
H      -4.162048    5.268657    2.143195
H      -4.275390    4.728809    0.438334
O       2.637037   -1.670931    2.408150
O      -2.445036   -2.344391    2.448295
C      -2.782649   -3.587461    3.021758
C       2.314801   -1.296394    3.744478
C      -8.676875   -3.261717   -0.551638
C       8.996556    0.507248    0.547552
H      -5.982068   -3.850731   -0.817991
H      -6.347591   -2.457523   -1.843231
H      -8.506637   -4.351428   -0.550889
H      -8.884619   -2.961455   -1.592372
H      -9.584013   -3.064077    0.041343
H      -2.711112   -4.410970    2.288630
H      -3.803773   -3.582833    3.443489
H      -2.063243   -3.767605    3.831639
H       1.603074   -0.457486    3.757328
H       3.226461   -1.017366    4.301071
H       1.856750   -2.174091    4.220938
H       9.181846    0.979093   -0.431919
H       9.294254   -0.551493    0.465121
H       9.663190    0.986610    1.281860
H       6.715256    0.440098   -1.041806
H       6.837069   -1.084955   -0.156480
H       1.800911   -2.530393   -0.917142
N       2.297913   -3.134515   -1.612659
C       1.330824   -4.274593   -1.801944
H       1.123647   -4.674047   -0.801627
H       0.405224   -3.801178   -2.155415
C       1.809913   -5.363370   -2.743076
H       2.721440   -5.859302   -2.378691
H       1.996197   -4.986060   -3.758736
H       1.023458   -6.128788   -2.813415
C       3.618297   -3.523119   -1.010438
H       4.150660   -4.131067   -1.754618
H       4.175708   -2.588298   -0.878805
C       3.488799   -4.234509    0.324603
H       3.021055   -5.225126    0.234410
H       2.926637   -3.627338    1.049549
H       4.499507   -4.382629    0.732452
C       2.458604   -2.325734   -2.872937
H       3.048286   -2.929354   -3.575653
H       1.444781   -2.200928   -3.270499
C       3.088855   -0.966130   -2.634973
H       4.136683   -1.024403   -2.312415
H       2.530255   -0.389855   -1.885388
H       3.062712   -0.402149   -3.578709
106
CrnPr_CO2H_DMF_TEAH_S_2_C_0_tsopt   E(UB3LYP)   -3345.455659
H       0.298000   -2.923000   -0.871000
O       0.922000   -2.018000   -0.791000
H       1.091000   -1.800000    0.147000
Cr      0.281000    0.866000    0.190000
O       1.663000   -0.150000    1.060000
N      -1.008000    2.080000   -0.821000
N       1.677000    2.029000   -0.746000
C      -2.431000   -0.105000    0.619000
C      -3.235000   -1.160000    1.163000
C      -4.533000   -1.381000    0.724000
H      -5.117000   -2.210000    1.127000
C      -5.105000   -0.564000   -0.273000
C      -4.354000    0.493000   -0.765000
H      -4.792000    1.123000   -1.541000
C      -3.035000    0.768000   -0.325000
C      -2.363000    1.996000   -0.824000
C      -3.129000    3.080000   -1.270000
H      -4.214000    3.041000   -1.222000
C      -2.482000    4.248000   -1.740000
H      -3.078000    5.098000   -2.077000
C      -1.107000    4.313000   -1.767000
H      -0.605000    5.208000   -2.133000
C      -0.344000    3.208000   -1.302000
C       1.084000    3.185000   -1.248000
C       1.910000    4.273000   -1.640000
H       1.461000    5.185000   -2.032000
C       3.276000    4.173000   -1.498000
H       3.918000    5.012000   -1.775000
C       3.852000    2.986000   -0.991000
H       4.928000    2.916000   -0.857000
C       3.023000    1.913000   -0.637000
C       3.619000    0.636000   -0.162000
C       4.941000    0.319000   -0.553000
H       5.466000    1.001000   -1.223000
C       5.595000   -0.846000   -0.161000
C       4.897000   -1.741000    0.669000
H       5.355000   -2.678000    0.998000
C       3.594000   -1.475000    1.062000
C       2.917000   -0.287000    0.661000
C      -6.517000   -0.818000   -0.743000
C      -7.586000   -0.275000    0.220000
H      -7.430000   -0.721000    1.217000
H      -7.430000    0.811000    0.345000
C       7.023000   -1.121000   -0.569000
C       8.050000   -0.660000    0.478000
H       7.913000    0.421000    0.656000
H       7.827000   -1.156000    1.439000
O      -1.190000   -0.009000    1.049000
C       0.211000   -0.460000   -1.444000
O      -0.120000   -0.622000   -2.541000
C      -0.813000    2.926000    1.931000
O       0.286000    2.377000    1.704000
H      -1.722000    2.325000    2.115000
N      -1.002000    4.239000    1.947000
C       0.085000    5.164000    1.657000
H      -0.175000    5.773000    0.778000
H       0.251000    5.832000    2.517000
H       0.994000    4.592000    1.447000
C      -2.320000    4.809000    2.177000
H      -3.044000    4.006000    2.367000
H      -2.299000    5.490000    3.041000
H      -2.641000    5.372000    1.286000
O       2.910000   -2.422000    1.785000
O      -2.605000   -1.934000    2.093000
C      -3.321000   -3.004000    2.676000
C       2.578000   -2.071000    3.124000
C      -9.012000   -0.547000   -0.254000
C       9.493000   -0.943000    0.067000
H      -6.677000   -1.903000   -0.873000
H      -6.663000   -0.360000   -1.736000
H      -9.196000   -1.630000   -0.357000
H      -9.200000   -0.086000   -1.237000
H      -9.756000   -0.147000    0.453000
H      -3.624000   -3.751000    1.921000
H      -4.221000   -2.650000    3.206000
H      -2.642000   -3.481000    3.394000
H       1.942000   -1.174000    3.154000
H       3.492000   -1.898000    3.719000
H       2.029000   -2.922000    3.549000
H       9.746000   -0.433000   -0.877000
H       9.658000   -2.023000   -0.087000
H      10.206000   -0.602000    0.834000
H       7.237000   -0.616000   -1.527000
H       7.158000   -2.202000   -0.748000
N      -0.586000   -4.048000   -1.025000
C      -1.897000   -3.359000   -1.033000
H      -2.001000   -2.872000   -0.057000
H      -1.831000   -2.550000   -1.776000
C      -3.124000   -4.218000   -1.323000
H      -3.247000   -5.032000   -0.592000
H      -3.092000   -4.661000   -2.329000
H      -4.021000   -3.583000   -1.262000
C      -0.426000   -4.960000    0.134000
H      -1.362000   -5.520000    0.296000
H       0.338000   -5.705000   -0.124000
C      -0.008000   -4.228000    1.406000
H      -0.677000   -3.386000    1.635000
H       1.018000   -3.840000    1.322000
H      -0.038000   -4.921000    2.261000
C      -0.264000   -4.682000   -2.322000
H      -0.813000   -5.635000   -2.432000
H      -0.637000   -4.007000   -3.108000
C       1.233000   -4.901000   -2.517000
H       1.648000   -5.610000   -1.785000
H       1.781000   -3.952000   -2.421000
H       1.420000   -5.314000   -3.519000
81
CrnPr_DMF_CO_S_1_C_0_optfreq   E(UB3LYP)   -2976.832786
Cr      0.017000    0.363000   -0.262000
O       1.404000   -0.967000   -0.154000
N      -1.281000    1.905000   -0.139000
N       1.380000    1.851000   -0.167000
C      -2.688000   -0.722000   -0.356000
C      -3.491000   -1.906000   -0.525000
C      -4.832000   -1.827000   -0.857000
H      -5.420000   -2.734000   -1.004000
C      -5.457000   -0.569000   -1.038000
C      -4.707000    0.575000   -0.836000
H      -5.196000    1.536000   -0.998000
C      -3.331000    0.546000   -0.468000
C      -2.644000    1.817000   -0.172000
C      -3.400000    2.977000    0.104000
H      -4.484000    2.917000    0.141000
C      -2.778000    4.191000    0.364000
H      -3.375000    5.079000    0.578000
C      -1.386000    4.260000    0.360000
H      -0.881000    5.203000    0.557000
C      -0.659000    3.095000    0.118000
C       0.813000    3.064000    0.108000
C       1.592000    4.193000    0.355000
H       1.130000    5.154000    0.570000
C       2.980000    4.065000    0.343000
H       3.616000    4.924000    0.561000
C       3.546000    2.828000    0.063000
H       4.627000    2.720000    0.089000
C       2.738000    1.706000   -0.217000
C       3.364000    0.409000   -0.536000
C       4.724000    0.387000   -0.946000
H       5.243000    1.332000   -1.113000
C       5.431000   -0.782000   -1.186000
C       4.762000   -2.009000   -0.986000
H       5.276000   -2.960000   -1.145000
C       3.430000   -2.042000   -0.616000
C       2.671000   -0.839000   -0.420000
C      -6.922000   -0.502000   -1.394000
C      -7.852000   -0.748000   -0.195000
H      -7.612000   -1.730000    0.250000
H      -7.630000    0.001000    0.584000
C       6.887000   -0.758000   -1.586000
C       7.845000   -0.980000   -0.405000
H       7.657000   -0.200000    0.354000
H       7.599000   -1.940000    0.080000
O      -1.423000   -0.902000   -0.099000
C      -0.010000    0.376000   -2.185000
O      -0.025000    0.426000   -3.332000
C      -0.134000   -0.681000    2.497000
O       0.091000    0.389000    1.904000
H      -0.612000   -1.523000    1.968000
N       0.161000   -0.905000    3.778000
C       0.799000    0.114000    4.597000
H       0.145000    0.391000    5.439000
H       1.748000   -0.270000    5.004000
H       0.994000    0.996000    3.979000
C      -0.146000   -2.178000    4.409000
H      -0.609000   -2.852000    3.677000
H       0.774000   -2.646000    4.793000
H      -0.842000   -2.033000    5.251000
O       2.803000   -3.257000   -0.505000
O      -2.807000   -3.069000   -0.348000
C      -3.507000   -4.286000   -0.480000
C       2.344000   -3.604000    0.796000
C      -9.333000   -0.696000   -0.565000
C       9.316000   -0.967000   -0.815000
H      -7.151000   -1.246000   -2.178000
H      -7.151000    0.487000   -1.827000
H      -9.581000   -1.459000   -1.322000
H      -9.604000    0.287000   -0.986000
H      -9.976000   -0.873000    0.312000
H      -3.919000   -4.414000   -1.497000
H      -4.336000   -4.362000    0.246000
H      -2.785000   -5.089000   -0.285000
H       1.595000   -2.887000    1.164000
H       3.186000   -3.648000    1.511000
H       1.890000   -4.601000    0.721000
H       9.592000   -0.004000   -1.277000
H       9.530000   -1.760000   -1.552000
H       9.979000   -1.126000    0.050000
H       7.123000    0.209000   -2.062000
H       7.078000   -1.535000   -2.348000