---------------------------------------
optimized geometries at MP2/aug-cc-pVDZ
---------------------------------------

(FA, Flavin, CS, NImag = 0, SCF Done = -188.794760832 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000027 0.000450 YES
 RMS Force            0.000012 0.000300 YES
 Maximum Displacement 0.000066 0.001800 YES
 RMS Displacement     0.000038 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.033672 (Hartree/Particle)
 Thermal correction to Energy=                           0.036853
 Thermal correction to Enthalpy=                         0.037797
 Thermal correction to Gibbs Free Energy=                0.009560
 Sum of electronic and zero-point Energies=           -189.293001
 Sum of electronic and thermal Energies=              -189.289819
 Sum of electronic and thermal Enthalpies=            -189.288875
 Sum of electronic and thermal Free Energies=         -189.317113
 
XYZ coordinates of optimized structure:
O         -1.043921   -0.443950   -0.000000
O          1.173575    0.109480    0.000000
C          0.000000    0.425618    0.000000
H         -0.655941   -1.338474   -0.000000
H         -0.381289    1.460520   -0.000000

(Flavin:FA [2], Flavin, CS, NImag = 0, SCF Done = -977.668801035 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000132 0.000450 YES
 RMS Force            0.000021 0.000300 YES
 Maximum Displacement 0.001363 0.001800 YES
 RMS Displacement     0.000201 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.219341 (Hartree/Particle)
 Thermal correction to Energy=                           0.236565
 Thermal correction to Enthalpy=                         0.237509
 Thermal correction to Gibbs Free Energy=                0.172653
 Sum of electronic and zero-point Energies=           -980.525062
 Sum of electronic and thermal Energies=              -980.507838
 Sum of electronic and thermal Enthalpies=            -980.506894
 Sum of electronic and thermal Free Energies=         -980.571750
 
XYZ coordinates of optimized structure:
O         -4.887414   -0.776299    0.000000
O         -4.858867    1.508734    0.000000
O         -2.181514    1.290058    0.000000
O         -1.934228   -3.283414    0.000000
N         -2.026998   -1.004984    0.000000
N          2.060756   -0.953923    0.000000
N          0.590229    1.461072    0.000000
N          0.087588   -2.188902    0.000000
C         -5.450715    0.315972    0.000000
C         -1.500511    0.253221    0.000000
C         -1.303645   -2.233717    0.000000
C         -0.000000    0.285761    0.000000
C          4.778183    1.582882    0.000000
C          4.150563    0.332958    0.000000
C          4.021915    2.781478    0.000000
C          2.826278   -2.210447    0.000000
C          2.735045    0.259960    0.000000
C          2.629228    2.722593    0.000000
C          1.968762    1.466886    0.000000
C          0.680040   -1.009985    0.000000
H         -6.548589    0.419462    0.000000
H         -3.866888    1.382939    0.000000
H         -3.058674   -1.076835    0.000000
H          5.870846    1.628098    0.000000
H          4.757595   -0.573457    0.000000
H          4.531640    3.748446    0.000000
H          3.454642   -2.252158   -0.901554
H          3.454642   -2.252158    0.901554
H          2.105686   -3.034139    0.000000
H          2.003404    3.618963    0.000000

(Flavin:FA, Flavin, CS, NImag = 0, SCF Done = -977.671254424 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000074 0.000450 YES
 RMS Force            0.000014 0.000300 YES
 Maximum Displacement 0.001575 0.001800 YES
 RMS Displacement     0.000252 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.219390 (Hartree/Particle)
 Thermal correction to Energy=                           0.236533
 Thermal correction to Enthalpy=                         0.237477
 Thermal correction to Gibbs Free Energy=                0.172922
 Sum of electronic and zero-point Energies=           -980.527013
 Sum of electronic and thermal Energies=              -980.509871
 Sum of electronic and thermal Enthalpies=            -980.508927
 Sum of electronic and thermal Free Energies=         -980.573481
 
XYZ coordinates of optimized structure:
O         -0.156770   -2.876912    0.000000
O          5.339781   -1.744062    0.000000
O          3.698313   -3.332164    0.000000
O          3.374705    0.042958    0.000000
N         -1.949158   -0.719895    0.000000
N         -0.845762    1.881840    0.000000
N          1.600649   -1.392216    0.000000
N          1.307057    1.002584    0.000000
C         -5.022350    1.297351    0.000000
C         -4.490502    2.611636    0.000000
C         -4.162942    0.200327    0.000000
C         -3.109615    2.831275    0.000000
C         -2.757084    0.395717    0.000000
C         -2.225687    1.723125    0.000000
C         -0.648750   -0.516165    0.000000
C         -0.270915    3.237087    0.000000
C          4.880348   -2.991015    0.000000
C          2.139895   -0.100861    0.000000
C          0.254200   -1.723100    0.000000
C          0.000000    0.793730    0.000000
H         -6.105132    1.147410    0.000000
H         -5.165101    3.472355    0.000000
H         -4.526010   -0.830806    0.000000
H         -2.727466    3.853024    0.000000
H         -0.604590    3.770785   -0.901583
H         -0.604590    3.770785    0.901583
H          5.707409   -3.720527    0.000000
H          4.564482   -1.106353    0.000000
H          2.285375   -2.168761    0.000000
H          0.818294    3.132681    0.000000

(Flavin-H2:FA [2], Flavin, C1, NImag = 0, SCF Done = -978.841741924 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000040 0.000450 YES
 RMS Force            0.000009 0.000300 YES
 Maximum Displacement 0.001398 0.001800 YES
 RMS Displacement     0.000275 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.243009 (Hartree/Particle)
 Thermal correction to Energy=                           0.260731
 Thermal correction to Enthalpy=                         0.261675
 Thermal correction to Gibbs Free Energy=                0.196489
 Sum of electronic and zero-point Energies=           -981.698351
 Sum of electronic and thermal Energies=              -981.680629
 Sum of electronic and thermal Enthalpies=            -981.679685
 Sum of electronic and thermal Free Energies=         -981.744870
 
XYZ coordinates of optimized structure:
O          4.868319   -0.056366   -0.381593
O          4.443936   -2.264068    0.024578
O          2.378435    2.956453   -0.501500
O          1.905099   -1.580276    0.300539
N         -1.893649    1.253539    0.497184
N         -0.872223   -1.264381    0.824358
N          2.149206    0.692134   -0.071683
N          0.297269    2.110098   -0.019603
C         -4.789863   -0.828846   -0.719711
C         -4.260771   -2.117759   -0.548951
C         -4.009407    0.304349   -0.408429
C         -2.945171   -2.279741   -0.072507
C         -2.709516    0.143285    0.102974
C         -2.452721    2.597805    0.413908
C         -2.169683   -1.159961    0.266824
C         -0.532460    1.053546    0.295598
C         -0.010706   -0.212788    0.424912
C          5.225538   -1.227379   -0.254412
C          1.678732    1.987142   -0.218056
C          1.385768   -0.437872    0.212486
H         -5.806318   -0.693601   -1.098106
H         -4.861519   -2.998466   -0.791062
H         -4.427287    1.301212   -0.561674
H         -3.428423    2.598793    0.917663
H         -2.586859    2.946057   -0.628363
H         -2.519171   -3.279745    0.057939
H         -1.800196    3.293219    0.960356
H         -0.424797   -2.173300    0.693973
H         -0.068216    3.037230   -0.208837
H          6.277622   -1.538735   -0.365682
H          3.491911   -1.951464    0.120313
H          3.164275    0.542449   -0.212330

(Flavin-H2:FA, Flavin, C1, NImag = 0, SCF Done = -978.840312506 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000054 0.000450 YES
 RMS Force            0.000007 0.000300 YES
 Maximum Displacement 0.000959 0.001800 YES
 RMS Displacement     0.000256 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.242980 (Hartree/Particle)
 Thermal correction to Energy=                           0.260760
 Thermal correction to Enthalpy=                         0.261704
 Thermal correction to Gibbs Free Energy=                0.196356
 Sum of electronic and zero-point Energies=           -981.696864
 Sum of electronic and thermal Energies=              -981.679085
 Sum of electronic and thermal Enthalpies=            -981.678140
 Sum of electronic and thermal Free Energies=         -981.743489
 
XYZ coordinates of optimized structure:
O         -5.504530    0.856689    0.536476
O         -4.750564   -1.280986    0.250309
O         -2.964891    1.604282    0.206466
O         -1.095997   -2.596146   -0.358308
N         -2.036498   -0.494598   -0.111291
N         -0.720406    1.423007   -0.166641
N          1.656880    1.280779   -0.583103
N          1.487138   -1.439048   -0.804314
C         -5.646403   -0.463021    0.452178
C         -1.979198    0.869244   -0.012171
C         -0.944661   -1.368722   -0.318318
C          4.973945    0.260622    0.892112
C          4.883447   -1.134630    0.768052
C          3.900889    1.079755    0.482006
C          3.715346   -1.718733    0.240135
C          2.750065    0.500804   -0.081733
C          2.653639   -0.911630   -0.197868
C          1.757030    2.734056   -0.526923
C          0.415744    0.665452   -0.412809
C          0.320768   -0.699754   -0.500252
H         -6.699768   -0.758882    0.588809
H         -4.539655    1.094274    0.408455
H         -2.976090   -0.911649    0.007715
H         -0.674842    2.424714   -0.015429
H          5.872729    0.721745    1.309609
H          5.711935   -1.772834    1.086636
H          3.978806    2.162479    0.598413
H          3.629387   -2.806046    0.146380
H          2.710270    3.033837   -0.982267
H          1.713329    3.133357    0.505395
H          1.335561   -2.437575   -0.648820
H          0.952731    3.174233   -1.133452

(Flavin-H2, Flavin, C1, NImag = 0, SCF Done = -790.029326504 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000032 0.000450 YES
 RMS Force            0.000006 0.000300 YES
 Maximum Displacement 0.000619 0.001800 YES
 RMS Displacement     0.000122 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.207010 (Hartree/Particle)
 Thermal correction to Energy=                           0.220571
 Thermal correction to Enthalpy=                         0.221515
 Thermal correction to Gibbs Free Energy=                0.167258
 Sum of electronic and zero-point Energies=           -792.380966
 Sum of electronic and thermal Energies=              -792.367405
 Sum of electronic and thermal Enthalpies=            -792.366461
 Sum of electronic and thermal Free Energies=         -792.420718
 
XYZ coordinates of optimized structure:
O         -4.096334   -1.263119   -0.645962
O         -1.985512    2.794833    0.037119
N         -3.031907    0.753327   -0.252952
N         -1.872650   -1.251555   -0.052580
N          0.469815    1.469388    0.738876
N          0.460596   -1.257129    0.565216
C         -3.087024   -0.628371   -0.341079
C         -1.907956    1.557965    0.032392
C         -0.716165    0.807675    0.335275
C         -0.715255   -0.563443    0.276885
C          3.962373   -0.504964   -0.611909
C          3.962268    0.895502   -0.516308
C          2.800221   -1.237446   -0.290233
C          2.796599    1.571460   -0.105520
C          1.647883   -0.566945    0.157227
C          1.643959    0.850762    0.244826
C          0.464557   -2.714894    0.551904
H         -3.898089    1.243600   -0.465802
H         -1.870866   -2.254173   -0.203732
H         -0.420785   -3.082040    1.089937
H          4.860109    1.466801   -0.766793
H          4.859364   -1.037119   -0.939018
H          2.809549   -2.325138   -0.384131
H          2.781794    2.663821   -0.034408
H          1.349635   -3.063953    1.100415
H          0.487835   -3.139843   -0.470675
H          0.406499    2.472297    0.554264

(Flavin, Flavin, CS, NImag = 0, SCF Done = -788.858809385 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000123 0.000450 YES
 RMS Force            0.000028 0.000300 YES
 Maximum Displacement 0.000788 0.001800 YES
 RMS Displacement     0.000183 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.183381 (Hartree/Particle)
 Thermal correction to Energy=                           0.196325
 Thermal correction to Enthalpy=                         0.197269
 Thermal correction to Gibbs Free Energy=                0.143609
 Sum of electronic and zero-point Energies=           -791.210462
 Sum of electronic and thermal Energies=              -791.197518
 Sum of electronic and thermal Enthalpies=            -791.196573
 Sum of electronic and thermal Free Energies=         -791.250233
 
XYZ coordinates of optimized structure:
O          3.507131   -0.133285    0.000000
O          1.638852    4.044490    0.000000
N         -1.272910    0.451096    0.000000
N          2.521454    1.943687    0.000000
N          0.949557   -1.295242    0.000000
N          0.135317    2.301711    0.000000
C         -2.930964   -2.877297    0.000000
C         -2.780702   -1.486483    0.000000
C         -2.431181    1.358301    0.000000
C         -1.802880   -3.734570    0.000000
C         -1.480351   -0.922717    0.000000
C         -0.518909   -3.191160    0.000000
C         -0.340201   -1.783999    0.000000
C          2.496391    0.561319    0.000000
C          1.418796    2.837513    0.000000
C          1.093244    0.011848    0.000000
C          0.000000    0.987847    0.000000
H         -3.938604   -3.302316    0.000000
H         -3.666947   -0.850443    0.000000
H         -3.034210    1.176151   -0.901450
H         -3.034210    1.176151    0.901450
H         -2.046864    2.382905    0.000000
H         -1.941171   -4.818918    0.000000
H          3.439466    2.385935    0.000000
H          0.381286   -3.811477    0.000000

