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

(1A:FA, 1Series, CS, NImag = 0, SCF Done = -811.627654349 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000075 0.000450 YES
 RMS Force            0.000013 0.000300 YES
 Maximum Displacement 0.000930 0.001800 YES
 RMS Displacement     0.000252 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160165 (Hartree/Particle)
 Thermal correction to Energy=                           0.174197
 Thermal correction to Enthalpy=                         0.175141
 Thermal correction to Gibbs Free Energy=                0.117692
 Sum of electronic and zero-point Energies=           -813.945656
 Sum of electronic and thermal Energies=              -813.931624
 Sum of electronic and thermal Enthalpies=            -813.930680
 Sum of electronic and thermal Free Energies=         -813.988129
 
XYZ coordinates of optimized structure:
O         -2.690959    3.956771    0.000000
O         -2.288705    1.279988    0.000000
O         -2.158628   -1.489090    0.000000
O         -0.414263    4.148488    0.000000
O          1.854251   -4.700095    0.000000
N          0.000000    1.381281    0.000000
C         -1.548229    4.630990    0.000000
C         -1.195128    0.699354    0.000000
C         -1.113066   -0.843175    0.000000
C          2.890352   -2.548884    0.000000
C          2.734735   -1.187225    0.000000
C          1.730159   -3.458806    0.000000
C          1.414200   -0.590466    0.000000
C          1.243246    0.776714    0.000000
C          0.394716   -2.825051    0.000000
C          0.248938   -1.453380    0.000000
H         -2.508105    2.974860    0.000000
H         -1.726515    5.718075    0.000000
H         -0.486814   -3.474649    0.000000
H         -0.074425    2.415673    0.000000
H          3.881663   -3.011079    0.000000
H          3.607632   -0.525010    0.000000
H          2.093454    1.464249    0.000000

(1A-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.825825975 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000167 0.000450 YES
 RMS Force            0.000045 0.000300 YES
 Maximum Displacement 0.001606 0.001800 YES
 RMS Displacement     0.000433 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.184502 (Hartree/Particle)
 Thermal correction to Energy=                           0.198543
 Thermal correction to Enthalpy=                         0.199487
 Thermal correction to Gibbs Free Energy=                0.142977
 Sum of electronic and zero-point Energies=           -815.161480
 Sum of electronic and thermal Energies=              -815.147439
 Sum of electronic and thermal Enthalpies=            -815.146495
 Sum of electronic and thermal Free Energies=         -815.203005
 
XYZ coordinates of optimized structure:
O         -4.914600    1.106493    0.000000
O          4.685945    0.031651    0.000000
O          3.673000   -2.016743    0.000000
O          2.359695    1.122425    0.000000
O          0.064936    2.556081    0.000000
N          1.154631   -0.880748    0.000000
C         -3.673917   -0.909750    0.000000
C         -3.667667    0.523790    0.000000
C         -2.484665   -1.612860    0.000000
C         -2.482508    1.239358    0.000000
C         -1.238378    0.531033    0.000000
C         -1.232414   -0.913096    0.000000
C         -0.001996   -1.588055    0.000000
C          4.671660   -1.285240    0.000000
C          1.238192    0.495466    0.000000
C          0.000000    1.199996    0.000000
H         -4.808496    2.070063    0.000000
H         -4.638353   -1.424557    0.000000
H         -2.488219   -2.707196    0.000000
H         -2.475393    2.333953    0.000000
H          5.691177   -1.705714    0.000000
H          3.732006    0.412838    0.000000
H          2.072244   -1.378086    0.000000
H          1.024577    2.756797    0.000000
H          0.086381   -2.675959    0.000000

(1A-H2, 1Series, CS, NImag = 0, SCF Done = -624.006559739 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000250 0.000450 YES
 RMS Force            0.000049 0.000300 YES
 Maximum Displacement 0.001254 0.001800 YES
 RMS Displacement     0.000249 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.148629 (Hartree/Particle)
 Thermal correction to Energy=                           0.158689
 Thermal correction to Enthalpy=                         0.159634
 Thermal correction to Gibbs Free Energy=                0.113462
 Sum of electronic and zero-point Energies=           -625.835587
 Sum of electronic and thermal Energies=              -625.825527
 Sum of electronic and thermal Enthalpies=            -625.824583
 Sum of electronic and thermal Free Energies=         -625.870755
 
XYZ coordinates of optimized structure:
O         -3.564916   -0.502097   -0.000000
O         -1.956734    1.686086    0.000000
O          3.213478    2.165267    0.000000
N         -1.705637   -1.906291   -0.000000
C         -2.315488   -0.652179   -0.000000
C         -1.393420    0.451125    0.000000
C         -0.362330   -2.146856   -0.000000
C          2.798532   -0.166483    0.000000
C          2.264506    1.166800    0.000000
C          1.951471   -1.255783   -0.000000
C          0.901481    1.397431    0.000000
C          0.527012   -1.066855   -0.000000
C          0.000000    0.280765    0.000000
H         -2.922467    1.507340    0.000000
H         -2.358891   -2.689051   -0.000000
H         -0.041840   -3.189882   -0.000000
H          3.884704   -0.290244    0.000000
H          2.761706    3.023026    0.000000
H          2.357626   -2.272202   -0.000000
H          0.493416    2.413207    0.000000

(1A, 1Series, CS, NImag = 0, SCF Done = -622.813394978 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000276 0.000450 YES
 RMS Force            0.000050 0.000300 YES
 Maximum Displacement 0.000891 0.001800 YES
 RMS Displacement     0.000228 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.123795 (Hartree/Particle)
 Thermal correction to Energy=                           0.133698
 Thermal correction to Enthalpy=                         0.134642
 Thermal correction to Gibbs Free Energy=                0.087930
 Sum of electronic and zero-point Energies=           -624.627882
 Sum of electronic and thermal Energies=              -624.617979
 Sum of electronic and thermal Enthalpies=            -624.617035
 Sum of electronic and thermal Free Energies=         -624.663747
 
XYZ coordinates of optimized structure:
O         -2.957523    2.465821    0.000000
O          3.536968   -0.843465    0.000000
O          2.095692    1.555749    0.000000
N          1.561143   -2.004534    0.000000
C         -2.843919    0.081250    0.000000
C         -2.256639    1.433692    0.000000
C         -2.059427   -1.043051    0.000000
C         -0.780994    1.509906    0.000000
C         -0.614567   -0.940142    0.000000
C          2.313311   -0.825454    0.000000
C          1.489871    0.487561    0.000000
C          0.181784   -2.065590    0.000000
C          0.000000    0.372946    0.000000
H         -3.935764    0.015340    0.000000
H         -2.513992   -2.040114    0.000000
H         -0.313805    2.500164    0.000000
H         -0.247879   -3.071062    0.000000
H          2.105819   -2.864140    0.000000

(1B:FA, 1Series, CS, NImag = 0, SCF Done = -811.629333534 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000004 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160387 (Hartree/Particle)
 Thermal correction to Energy=                           0.174404
 Thermal correction to Enthalpy=                         0.175348
 Thermal correction to Gibbs Free Energy=                0.117895
 Sum of electronic and zero-point Energies=           -813.947708
 Sum of electronic and thermal Energies=              -813.933691
 Sum of electronic and thermal Enthalpies=            -813.932747
 Sum of electronic and thermal Free Energies=         -813.990200
 
XYZ coordinates of optimized structure:
O         -2.446175   -1.516316    0.000000
O         -2.434857    3.957576    0.000000
O         -2.287283    1.250836    0.000000
O         -0.150427    3.922314    0.000000
O          3.598873   -1.074764    0.000000
N          0.000000    1.123062    0.000000
C         -1.335407   -0.981453    0.000000
C         -1.260942    0.559306    0.000000
C         -1.229899    4.515490    0.000000
C         -0.047825   -1.715176    0.000000
C         -0.033178   -3.102367    0.000000
C          2.508820   -1.677467    0.000000
C          2.428502   -3.149757    0.000000
C          1.220159   -3.813618    0.000000
C          1.194637   -0.977071    0.000000
C          1.168659    0.400438    0.000000
H         -2.346860    2.963418    0.000000
H         -1.299815    5.614895    0.000000
H         -0.985556   -3.640675    0.000000
H          3.377968   -3.693655    0.000000
H          2.098566    0.975676    0.000000
H          1.205954   -4.908025    0.000000
H          0.027526    2.159816    0.000000

(1B-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.823409161 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000128 0.000450 YES
 RMS Force            0.000021 0.000300 YES
 Maximum Displacement 0.001374 0.001800 YES
 RMS Displacement     0.000383 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.184531 (Hartree/Particle)
 Thermal correction to Energy=                           0.198610
 Thermal correction to Enthalpy=                         0.199554
 Thermal correction to Gibbs Free Energy=                0.142996
 Sum of electronic and zero-point Energies=           -815.160324
 Sum of electronic and thermal Energies=              -815.146245
 Sum of electronic and thermal Enthalpies=            -815.145301
 Sum of electronic and thermal Free Energies=         -815.201859
 
XYZ coordinates of optimized structure:
O         -2.590003    3.721935    0.000000
O         -2.401921   -1.536811    0.000000
O         -2.337665    1.159385    0.000000
O         -0.311227    3.890820    0.000000
O          3.618492   -0.829596    0.000000
N          0.000000    1.143190    0.000000
C         -1.448056    4.379299    0.000000
C         -1.225638    0.517213    0.000000
C         -1.201814   -0.910267    0.000000
C          2.488329   -2.994554    0.000000
C          2.482456   -1.609686    0.000000
C          1.256528   -3.723357    0.000000
C          1.240673   -0.889162    0.000000
C          1.201563    0.512490    0.000000
C          0.035066   -3.070006    0.000000
C          0.004712   -1.638007    0.000000
H         -3.059670   -0.809093    0.000000
H         -2.431995    2.708706    0.000000
H         -1.604853    5.470898    0.000000
H         -0.905590   -3.625231    0.000000
H         -0.038663    2.186120    0.000000
H          4.392716   -1.411967    0.000000
H          3.441498   -3.534244    0.000000
H          2.092489    1.139509    0.000000
H          1.289748   -4.816667    0.000000

(1B-H2, 1Series, CS, NImag = 0, SCF Done = -624.004640950 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000001 0.001800 YES
 RMS Displacement     0.000000 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.148660 (Hartree/Particle)
 Thermal correction to Energy=                           0.158739
 Thermal correction to Enthalpy=                         0.159683
 Thermal correction to Gibbs Free Energy=                0.113534
 Sum of electronic and zero-point Energies=           -625.835018
 Sum of electronic and thermal Energies=              -625.824939
 Sum of electronic and thermal Enthalpies=            -625.823995
 Sum of electronic and thermal Free Energies=         -625.870144
 
XYZ coordinates of optimized structure:
O         -2.605306   -1.922155    0.000000
O          3.483690   -0.380576    0.000000
O          2.079590    1.932350    0.000000
N          1.508488   -1.616429    0.000000
C         -2.826639    0.509382    0.000000
C         -2.183696    1.791533    0.000000
C         -2.072366   -0.649865    0.000000
C         -0.804674    1.903345    0.000000
C         -0.635858   -0.586197    0.000000
C          2.226188   -0.424412    0.000000
C          1.404831    0.759572    0.000000
C          0.148480   -1.743121    0.000000
C          0.000000    0.714878    0.000000
H         -3.920223    0.446947    0.000000
H         -3.571367   -1.849532    0.000000
H         -2.803548    2.692810    0.000000
H         -0.314800    2.879737    0.000000
H         -0.264808   -2.750781    0.000000
H          3.024544    1.662625    0.000000
H          2.089389   -2.454443    0.000000

(1B, 1Series, CS, NImag = 0, SCF Done = -622.816078190 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000297 0.000450 YES
 RMS Force            0.000055 0.000300 YES
 Maximum Displacement 0.001495 0.001800 YES
 RMS Displacement     0.000324 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124108 (Hartree/Particle)
 Thermal correction to Energy=                           0.133962
 Thermal correction to Enthalpy=                         0.134906
 Thermal correction to Gibbs Free Energy=                0.088291
 Sum of electronic and zero-point Energies=           -624.630674
 Sum of electronic and thermal Energies=              -624.620819
 Sum of electronic and thermal Enthalpies=            -624.619875
 Sum of electronic and thermal Free Energies=         -624.666491
 
XYZ coordinates of optimized structure:
O         -2.710997   -1.784835    0.000000
O          3.495354   -0.558086    0.000000
O          2.118020    1.879644    0.000000
N          1.493311   -1.672544    0.000000
C         -2.858495    0.594168    0.000000
C         -2.204902    1.808507    0.000000
C         -2.125891   -0.683964    0.000000
C         -0.766531    1.895456    0.000000
C         -0.643028   -0.554459    0.000000
C          2.272944   -0.505665    0.000000
C          1.481791    0.825198    0.000000
C          0.121922   -1.701109    0.000000
C          0.000000    0.739916    0.000000
H         -3.951094    0.534475    0.000000
H         -2.788947    2.734260    0.000000
H         -0.356866   -2.684313    0.000000
H         -0.261472    2.865647    0.000000
H          2.019326   -2.544340    0.000000

(1C:FA, 1Series, CS, NImag = 0, SCF Done = -811.683035124 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000124 0.000450 YES
 RMS Force            0.000023 0.000300 YES
 Maximum Displacement 0.001394 0.001800 YES
 RMS Displacement     0.000425 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.161245 (Hartree/Particle)
 Thermal correction to Energy=                           0.175185
 Thermal correction to Enthalpy=                         0.176130
 Thermal correction to Gibbs Free Energy=                0.118672
 Sum of electronic and zero-point Energies=           -813.997141
 Sum of electronic and thermal Energies=              -813.983201
 Sum of electronic and thermal Enthalpies=            -813.982257
 Sum of electronic and thermal Free Energies=         -814.039715
 
XYZ coordinates of optimized structure:
O         -2.867771    3.497655    0.000000
O         -2.284246    0.843139    0.000000
O         -2.106358   -1.903485    0.000000
O         -0.602930    3.796746    0.000000
O          2.269722    1.245196    0.000000
N          0.000000    1.012518    0.000000
C         -1.754141    4.227679    0.000000
C         -1.174859    0.298957    0.000000
C         -1.070685   -1.241079    0.000000
C          2.863266   -2.961549    0.000000
C          2.718050   -1.565298    0.000000
C          1.725310   -3.798337    0.000000
C          1.428113   -0.998945    0.000000
C          1.303603    0.488142    0.000000
C          0.439282   -3.239160    0.000000
C          0.288081   -1.835890    0.000000
H         -2.624117    2.531948    0.000000
H         -1.987189    5.304873    0.000000
H         -0.457716   -3.864165    0.000000
H         -0.089848    2.045687    0.000000
H          3.863816   -3.403236    0.000000
H          3.584161   -0.898749    0.000000
H          1.847433   -4.885122    0.000000

(1C-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.821293856 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000086 0.000450 YES
 RMS Force            0.000021 0.000300 YES
 Maximum Displacement 0.000990 0.001800 YES
 RMS Displacement     0.000293 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.183599 (Hartree/Particle)
 Thermal correction to Energy=                           0.197973
 Thermal correction to Enthalpy=                         0.198917
 Thermal correction to Gibbs Free Energy=                0.141729
 Sum of electronic and zero-point Energies=           -815.157985
 Sum of electronic and thermal Energies=              -815.143612
 Sum of electronic and thermal Enthalpies=            -815.142668
 Sum of electronic and thermal Free Energies=         -815.199856
 
XYZ coordinates of optimized structure:
O         -2.826910    3.323971    0.000000
O         -2.326951    0.801103    0.000000
O         -2.138774   -1.922077    0.000000
O         -0.571448    3.687244    0.000000
O          2.218780    1.439782    0.000000
N          0.000000    0.995966    0.000000
C         -1.745731    4.077216    0.000000
C         -1.170262    0.248465    0.000000
C         -1.008346   -1.160565    0.000000
C          2.869106   -2.895890    0.000000
C          2.742598   -1.513909    0.000000
C          1.708961   -3.732106    0.000000
C          1.444809   -0.909786    0.000000
C          1.245691    0.484868    0.000000
C          0.438706   -3.176181    0.000000
C          0.267539   -1.752690    0.000000
H         -2.873506   -1.275597    0.000000
H         -2.575242    2.330241    0.000000
H         -1.994531    5.151505    0.000000
H         -0.452400   -3.809334    0.000000
H         -0.126230    2.037419    0.000000
H          3.865232   -3.346961    0.000000
H          3.650434   -0.900494    0.000000
H          3.083739    1.004264    0.000000
H          1.826495   -4.819522    0.000000

(1C-H2, 1Series, CS, NImag = 0, SCF Done = -624.004009655 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000001 0.001800 YES
 RMS Displacement     0.000000 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.147837 (Hartree/Particle)
 Thermal correction to Energy=                           0.158253
 Thermal correction to Enthalpy=                         0.159197
 Thermal correction to Gibbs Free Energy=                0.112297
 Sum of electronic and zero-point Energies=           -625.833088
 Sum of electronic and thermal Energies=              -625.822672
 Sum of electronic and thermal Enthalpies=            -625.821728
 Sum of electronic and thermal Free Energies=         -625.868628
 
XYZ coordinates of optimized structure:
O         -1.141301   -2.752010    0.000000
O          3.121012   -1.065396    0.000000
O          2.297830    1.554044    0.000000
N          0.907273   -1.780240    0.000000
C         -2.804316    1.314601    0.000000
C         -2.356695    0.003514    0.000000
C         -1.870744    2.402870    0.000000
C         -0.950493   -0.280589    0.000000
C         -0.507097    2.163015    0.000000
C         -0.432897   -1.582374    0.000000
C          1.897157   -0.784680    0.000000
C          1.376681    0.550273    0.000000
C          0.000000    0.818241    0.000000
H         -3.878609    1.518688    0.000000
H         -3.094526   -0.806928    0.000000
H         -2.241252    3.432014    0.000000
H         -2.086904   -2.542726    0.000000
H          3.161026    1.090478    0.000000
H          1.251030   -2.741774    0.000000
H          0.208422    2.989602    0.000000

(1C, 1Series, CS, NImag = 0, SCF Done = -622.872983444 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000123 0.000450 YES
 RMS Force            0.000031 0.000300 YES
 Maximum Displacement 0.000484 0.001800 YES
 RMS Displacement     0.000114 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.125113 (Hartree/Particle)
 Thermal correction to Energy=                           0.134801
 Thermal correction to Enthalpy=                         0.135746
 Thermal correction to Gibbs Free Energy=                0.089410
 Sum of electronic and zero-point Energies=           -624.683225
 Sum of electronic and thermal Energies=              -624.673536
 Sum of electronic and thermal Enthalpies=            -624.672592
 Sum of electronic and thermal Free Energies=         -624.718928
 
XYZ coordinates of optimized structure:
O         -1.238420   -2.614568    0.000000
O          3.111121   -1.211695    0.000000
O          2.312420    1.460670    0.000000
N          0.914419   -1.859215    0.000000
C         -2.764897    1.354797    0.000000
C         -2.308341    0.027348    0.000000
C         -1.844419    2.425968    0.000000
C         -0.923948   -0.233824    0.000000
C         -0.470136   -1.654966    0.000000
C         -0.465488    2.169951    0.000000
C          1.928215   -0.900973    0.000000
C          1.462738    0.572950    0.000000
C          0.000000    0.837482    0.000000
H         -3.839281    1.559473    0.000000
H         -3.002135   -0.817136    0.000000
H         -2.207609    3.457556    0.000000
H          1.217052   -2.833943    0.000000
H          0.267730    2.980894    0.000000

(1D:FA, 1Series, CS, NImag = 0, SCF Done = -811.637123583 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000004 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160366 (Hartree/Particle)
 Thermal correction to Energy=                           0.174203
 Thermal correction to Enthalpy=                         0.175147
 Thermal correction to Gibbs Free Energy=                0.118003
 Sum of electronic and zero-point Energies=           -813.956946
 Sum of electronic and thermal Energies=              -813.943108
 Sum of electronic and thermal Enthalpies=            -813.942164
 Sum of electronic and thermal Free Energies=         -813.999308
 
XYZ coordinates of optimized structure:
O         -2.388734   -4.242312    0.000000
O         -2.247443   -1.623885    0.000000
O         -1.071923    3.377581    0.000000
O         -0.104650   -4.276295    0.000000
O          1.364842    4.708713    0.000000
N          0.052565   -1.513527    0.000000
C         -1.208080   -4.833485    0.000000
C         -1.206047   -0.918039    0.000000
C         -1.193755    0.527722    0.000000
C         -0.023605    2.737269    0.000000
C         -0.000000    1.232931    0.000000
C          2.569732    2.654476    0.000000
C          2.518247    1.288761    0.000000
C          1.345715    3.475693    0.000000
C          1.261786    0.549680    0.000000
C          1.234329   -0.838413    0.000000
H         -2.283326   -3.234473    0.000000
H         -2.149075    1.058274    0.000000
H         -1.303558   -5.931391    0.000000
H          3.522864    3.190793    0.000000
H          3.448331    0.708936    0.000000
H          2.139228   -1.451412    0.000000
H          0.050892   -2.556045    0.000000

(1D-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.818996700 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000003 0.001800 YES
 RMS Displacement     0.000000 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.183512 (Hartree/Particle)
 Thermal correction to Energy=                           0.197910
 Thermal correction to Enthalpy=                         0.198854
 Thermal correction to Gibbs Free Energy=                0.141600
 Sum of electronic and zero-point Energies=           -815.153937
 Sum of electronic and thermal Energies=              -815.139539
 Sum of electronic and thermal Enthalpies=            -815.138594
 Sum of electronic and thermal Free Energies=         -815.195848
 
XYZ coordinates of optimized structure:
O         -2.265345   -4.306815    0.000000
O         -2.202865   -1.757896    0.000000
O         -1.209347    3.237749    0.000000
O          1.081942    4.677973    0.000000
O          0.018630   -4.334717    0.000000
N          0.095672   -1.578794    0.000000
C         -1.196644    0.422579    0.000000
C         -1.183188   -0.997454    0.000000
C         -1.088556   -4.891920    0.000000
C         -0.001627    2.595915    0.000000
C          2.504867    1.236622    0.000000
C          2.455962    2.621440    0.000000
C          1.280818    0.494129    0.000000
C          1.260927   -0.907959    0.000000
C          1.201468    3.295746    0.000000
C          0.000000    1.165723    0.000000
H         -2.173736   -3.276642    0.000000
H         -2.164327    0.926738    0.000000
H         -1.174316   -5.991646    0.000000
H         -1.032812    4.193873    0.000000
H          3.462992    0.709615    0.000000
H          3.380940    3.208536    0.000000
H          2.172734   -1.511168    0.000000
H          1.963457    5.076718    0.000000
H          0.107094   -2.623740    0.000000

(1D-H2, 1Series, CS, NImag = 0, SCF Done = -623.998507637 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000001 0.001800 YES
 RMS Displacement     0.000000 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.147688 (Hartree/Particle)
 Thermal correction to Energy=                           0.158187
 Thermal correction to Enthalpy=                         0.159131
 Thermal correction to Gibbs Free Energy=                0.112040
 Sum of electronic and zero-point Energies=           -625.826546
 Sum of electronic and thermal Energies=              -625.816047
 Sum of electronic and thermal Enthalpies=            -625.815103
 Sum of electronic and thermal Free Energies=         -625.862194
 
XYZ coordinates of optimized structure:
O         -2.877836    2.576948    0.000000
O          3.485412   -0.878005    0.000000
O          2.108940    1.453772    0.000000
N         -2.736530    0.282348    0.000000
C         -2.134202    1.578475    0.000000
C         -2.101915   -0.910397    0.000000
C         -0.704992   -0.961793    0.000000
C         -0.699907    1.522622    0.000000
C          2.098872   -0.956247    0.000000
C          1.433557    0.263313    0.000000
C          1.390975   -2.195670    0.000000
C          0.007409   -2.206716    0.000000
C          0.000000    0.305602    0.000000
H         -3.756109    0.313767    0.000000
H         -2.724417   -1.808964    0.000000
H         -0.544843   -3.150804    0.000000
H         -0.158723    2.470536    0.000000
H          3.856008   -1.771526    0.000000
H          3.059424    1.249514    0.000000
H          1.953461   -3.135808    0.000000

(1D, 1Series, CS, NImag = 0, SCF Done = -622.820065174 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000001 0.001800 YES
 RMS Displacement     0.000000 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124219 (Hartree/Particle)
 Thermal correction to Energy=                           0.134045
 Thermal correction to Enthalpy=                         0.134990
 Thermal correction to Gibbs Free Energy=                0.088241
 Sum of electronic and zero-point Energies=           -624.634248
 Sum of electronic and thermal Energies=              -624.624422
 Sum of electronic and thermal Enthalpies=            -624.623478
 Sum of electronic and thermal Free Energies=         -624.670226
 
XYZ coordinates of optimized structure:
O         -3.172794    2.133823    0.000000
O          3.641749   -0.484636    0.000000
O          1.963102    1.725378    0.000000
N         -2.704778   -0.118522    0.000000
C         -2.315941    1.241538    0.000000
C         -1.861723   -1.192576    0.000000
C         -0.869310    1.422768    0.000000
C         -0.488834   -1.008489    0.000000
C          2.419207   -0.649857    0.000000
C          1.789802   -1.981397    0.000000
C          1.485170    0.593783    0.000000
C          0.430777   -2.135896    0.000000
C          0.000000    0.347294    0.000000
H         -3.713139   -0.264529    0.000000
H         -2.326173   -2.181902    0.000000
H         -0.480239    2.444383    0.000000
H         -0.000447   -3.143801    0.000000
H          2.462113   -2.844029    0.000000

(1E:FA, 1Series, CS, NImag = 0, SCF Done = -811.655011536 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000003 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160802 (Hartree/Particle)
 Thermal correction to Energy=                           0.174590
 Thermal correction to Enthalpy=                         0.175534
 Thermal correction to Gibbs Free Energy=                0.118729
 Sum of electronic and zero-point Energies=           -813.968941
 Sum of electronic and thermal Energies=              -813.955153
 Sum of electronic and thermal Enthalpies=            -813.954209
 Sum of electronic and thermal Free Energies=         -814.011014
 
XYZ coordinates of optimized structure:
O         -2.606044   -2.790050    0.000000
O         -2.493458    2.642685    0.000000
O          4.718863   -0.321368    0.000000
O          3.661766    1.703421    0.000000
O          2.341456   -1.433430    0.000000
N          1.149709    0.536546    0.000000
C         -3.786200   -0.730453    0.000000
C         -3.756337    0.632187    0.000000
C         -2.550347   -1.553652    0.000000
C         -2.484509    1.403445    0.000000
C         -1.239524   -0.818749    0.000000
C         -1.228834    0.612061    0.000000
C         -0.051664   -1.535769    0.000000
C          4.676974    0.999125    0.000000
C          1.222928   -0.859268    0.000000
C          0.000000    1.253851    0.000000
H         -4.730050   -1.284760    0.000000
H         -4.675695    1.226381    0.000000
H         -0.064025   -2.628061    0.000000
H          5.688140    1.437396    0.000000
H          3.781858   -0.704743    0.000000
H          2.069047    1.028598    0.000000
H          0.087162    2.342637    0.000000

(1E-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.818345093 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000006 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.183664 (Hartree/Particle)
 Thermal correction to Energy=                           0.197993
 Thermal correction to Enthalpy=                         0.198937
 Thermal correction to Gibbs Free Energy=                0.141868
 Sum of electronic and zero-point Energies=           -815.151159
 Sum of electronic and thermal Energies=              -815.136830
 Sum of electronic and thermal Enthalpies=            -815.135885
 Sum of electronic and thermal Free Energies=         -815.192954
 
XYZ coordinates of optimized structure:
O         -2.393035    2.652249    0.000000
O         -2.348779   -2.948666    0.000000
O          4.703029   -0.162559    0.000000
O          3.605533    1.840679    0.000000
O          2.439392   -1.352864    0.000000
N          1.156942    0.563640    0.000000
C         -3.659606    0.555941    0.000000
C         -3.638669   -0.876271    0.000000
C         -2.477931    1.272726    0.000000
C         -2.440898   -1.575412    0.000000
C         -1.225244    0.573414    0.000000
C         -1.188360   -0.870031    0.000000
C          4.634544    1.151047    0.000000
C          1.279836   -0.832942    0.000000
C          0.046798   -1.542563    0.000000
C          0.000000    1.251896    0.000000
H         -4.621785    1.078249    0.000000
H         -4.587633   -1.423350    0.000000
H         -3.290642    3.015796    0.000000
H         -3.243687   -3.319568    0.000000
H          5.635035    1.615419    0.000000
H          3.762062   -0.584463    0.000000
H          2.060928    1.086979    0.000000
H          0.084215   -2.632867    0.000000
H          0.070966    2.340791    0.000000

(1E-H2, 1Series, CS, NImag = 0, SCF Done = -623.998850769 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000001 0.001800 YES
 RMS Displacement     0.000000 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.147862 (Hartree/Particle)
 Thermal correction to Energy=                           0.158237
 Thermal correction to Enthalpy=                         0.159181
 Thermal correction to Gibbs Free Energy=                0.112411
 Sum of electronic and zero-point Energies=           -625.824581
 Sum of electronic and thermal Energies=              -625.814205
 Sum of electronic and thermal Enthalpies=            -625.813261
 Sum of electronic and thermal Free Energies=         -625.860032
 
XYZ coordinates of optimized structure:
O         -1.522997   -2.761267    0.000000
O         -0.975751    2.815415    0.000000
O          3.662820    0.778610    0.000000
N          2.198010   -0.994100    0.000000
C         -2.595720   -0.560470    0.000000
C         -2.443861    0.867395    0.000000
C         -1.484367   -1.378174    0.000000
C         -1.190201    1.455233    0.000000
C         -0.170407   -0.796223    0.000000
C          2.476070    0.403579    0.000000
C          1.283000    1.206390    0.000000
C          0.981209   -1.584884    0.000000
C          0.000000    0.641666    0.000000
H         -3.601050   -0.993793    0.000000
H         -3.339522    1.498111    0.000000
H         -2.450263   -3.040553    0.000000
H         -1.834792    3.263113    0.000000
H          3.038160   -1.572578    0.000000
H          1.407232    2.290630    0.000000
H          0.947253   -2.675356    0.000000

(1E, 1Series, CS, NImag = 0, SCF Done = -622.838396311 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000125 0.000450 YES
 RMS Force            0.000033 0.000300 YES
 Maximum Displacement 0.001234 0.001800 YES
 RMS Displacement     0.000238 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124700 (Hartree/Particle)
 Thermal correction to Energy=                           0.134456
 Thermal correction to Enthalpy=                         0.135400
 Thermal correction to Gibbs Free Energy=                0.089054
 Sum of electronic and zero-point Energies=           -624.646799
 Sum of electronic and thermal Energies=              -624.637043
 Sum of electronic and thermal Enthalpies=            -624.636099
 Sum of electronic and thermal Free Energies=         -624.682445
 
XYZ coordinates of optimized structure:
O         -1.670224   -2.659886    0.000000
O         -1.122086    2.751700    0.000000
O          3.637401    0.784522    0.000000
N          2.199105   -1.010438    0.000000
C         -2.674335   -0.508533    0.000000
C         -2.538427    0.847711    0.000000
C         -1.506816   -1.430313    0.000000
C         -1.212751    1.517439    0.000000
C         -0.167161   -0.797620    0.000000
C          2.467385    0.383875    0.000000
C          1.261693    1.198605    0.000000
C          0.968736   -1.586770    0.000000
C          0.000000    0.629677    0.000000
H         -3.659632   -0.985662    0.000000
H         -3.408827    1.511586    0.000000
H          3.033720   -1.595675    0.000000
H          1.376653    2.285347    0.000000
H          0.913678   -2.677645    0.000000

(1F:FA, 1Series, CS, NImag = 0, SCF Done = -811.654209812 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000009 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160367 (Hartree/Particle)
 Thermal correction to Energy=                           0.174438
 Thermal correction to Enthalpy=                         0.175382
 Thermal correction to Gibbs Free Energy=                0.117681
 Sum of electronic and zero-point Energies=           -813.964927
 Sum of electronic and thermal Energies=              -813.950857
 Sum of electronic and thermal Enthalpies=            -813.949912
 Sum of electronic and thermal Free Energies=         -814.007614
 
XYZ coordinates of optimized structure:
O         -2.780615    3.728678   -0.000000
O         -2.292083    1.066865    0.000000
O         -0.940273   -3.836955    0.000000
O         -0.509155    3.968850   -0.000000
O          2.286619    1.296165   -0.000000
N         -0.000000    1.162064   -0.000000
C         -1.648748    4.429905   -0.000000
C         -1.196564    0.473981    0.000000
C         -1.131629   -0.999767    0.000000
C          2.575966   -3.011278    0.000000
C          2.518679   -1.559356    0.000000
C          1.441489   -3.784519    0.000000
C          1.311442   -0.900944    0.000000
C          1.280048    0.592027   -0.000000
C          0.104209   -3.165951    0.000000
C          0.071000   -1.657513    0.000000
H         -2.561157    2.755650   -0.000000
H         -2.076817   -1.548992    0.000000
H         -1.853382    5.512958   -0.000000
H         -0.061822    2.196387   -0.000000
H          3.557975   -3.494274    0.000000
H          3.438482   -0.967399   -0.000000
H          1.485428   -4.877122    0.000000

(1F-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.822205983 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000150 0.000450 YES
 RMS Force            0.000038 0.000300 YES
 Maximum Displacement 0.001785 0.001800 YES
 RMS Displacement     0.000403 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.183336 (Hartree/Particle)
 Thermal correction to Energy=                           0.197670
 Thermal correction to Enthalpy=                         0.198614
 Thermal correction to Gibbs Free Energy=                0.141449
 Sum of electronic and zero-point Energies=           -815.155712
 Sum of electronic and thermal Energies=              -815.141378
 Sum of electronic and thermal Enthalpies=            -815.140434
 Sum of electronic and thermal Free Energies=         -815.197599
 
XYZ coordinates of optimized structure:
O         -2.431132    3.835836   -0.000000
O         -2.299684    1.279356   -0.000000
O         -1.261316   -3.647080    0.000000
O         -0.148194    3.882753   -0.000000
O          2.247240    1.305365    0.000000
N         -0.000000    1.133033   -0.000000
C         -1.277564    0.528026   -0.000000
C         -1.268638   -0.887465   -0.000000
C         -1.257837    4.431953   -0.000000
C         -0.055291   -1.602723    0.000000
C         -0.031344   -3.040784    0.000000
C          2.449397   -1.661969    0.000000
C          2.413739   -3.049633    0.000000
C          1.221361   -0.929256    0.000000
C          1.169383   -3.744071    0.000000
C          1.169185    0.482611    0.000000
H         -2.318710    2.813250   -0.000000
H         -2.225090   -1.409710   -0.000000
H         -1.354099    5.530684   -0.000000
H         -1.135154   -4.607963    0.000000
H          3.420532   -1.156417    0.000000
H          3.346260   -3.620039    0.000000
H          3.052322    0.766221    0.000000
H          1.154944   -4.839460    0.000000
H          0.009348    2.182242   -0.000000

(1F-H2, 1Series, CS, NImag = 0, SCF Done = -624.004064565 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000003 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.147552 (Hartree/Particle)
 Thermal correction to Energy=                           0.157944
 Thermal correction to Enthalpy=                         0.158888
 Thermal correction to Gibbs Free Energy=                0.112014
 Sum of electronic and zero-point Energies=           -625.830008
 Sum of electronic and thermal Energies=              -625.819616
 Sum of electronic and thermal Enthalpies=            -625.818672
 Sum of electronic and thermal Free Energies=         -625.865546
 
XYZ coordinates of optimized structure:
O         -0.252146    3.044584    0.000000
O         -0.129738   -3.031070    0.000000
O          3.518694   -0.325676    0.000000
N          1.569520   -1.541737    0.000000
C         -2.854442    0.377623    0.000000
C         -2.261957    1.677389    0.000000
C         -2.060278   -0.757972    0.000000
C         -0.880426    1.825009    0.000000
C         -0.634210   -0.620144    0.000000
C          2.276646   -0.289685    0.000000
C          1.395238    0.837547    0.000000
C          0.238877   -1.722217    0.000000
C          0.000000    0.682171    0.000000
H         -3.943547    0.284231    0.000000
H         -2.900435    2.567724    0.000000
H         -2.540912   -1.742108    0.000000
H         -1.097501   -3.082038    0.000000
H         -0.926530    3.740600    0.000000
H          2.168563   -2.368965    0.000000
H          1.842561    1.831677    0.000000

(1F, 1Series, CS, NImag = 0, SCF Done = -622.843978431 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000162 0.000450 YES
 RMS Force            0.000037 0.000300 YES
 Maximum Displacement 0.000797 0.001800 YES
 RMS Displacement     0.000181 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124297 (Hartree/Particle)
 Thermal correction to Energy=                           0.134115
 Thermal correction to Enthalpy=                         0.135059
 Thermal correction to Gibbs Free Energy=                0.088495
 Sum of electronic and zero-point Energies=           -624.650719
 Sum of electronic and thermal Energies=              -624.640901
 Sum of electronic and thermal Enthalpies=            -624.639957
 Sum of electronic and thermal Free Energies=         -624.686521
 
XYZ coordinates of optimized structure:
O         -0.347892    3.077142    0.000000
O         -0.243967   -2.990276    0.000000
O          3.473116   -0.312209    0.000000
N          1.587294   -1.615797    0.000000
C         -2.840101    0.463179    0.000000
C         -2.311628    1.730192    0.000000
C         -1.999117   -0.721423    0.000000
C         -0.853518    1.943553    0.000000
C         -0.628584   -0.612715    0.000000
C          2.242889   -0.378446    0.000000
C          1.366535    0.812126    0.000000
C          0.210643   -1.847075    0.000000
C          0.000000    0.698734    0.000000
H         -3.926522    0.331413    0.000000
H         -2.944752    2.621850    0.000000
H         -2.446560   -1.719467    0.000000
H          2.184537   -2.442420    0.000000
H          1.849470    1.793195    0.000000

(1G:FA, 1Series, CS, NImag = 0, SCF Done = -811.646967175 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000003 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160773 (Hartree/Particle)
 Thermal correction to Energy=                           0.174595
 Thermal correction to Enthalpy=                         0.175539
 Thermal correction to Gibbs Free Energy=                0.118462
 Sum of electronic and zero-point Energies=           -813.960605
 Sum of electronic and thermal Energies=              -813.946782
 Sum of electronic and thermal Enthalpies=            -813.945838
 Sum of electronic and thermal Free Energies=         -814.002916
 
XYZ coordinates of optimized structure:
O         -4.836421    0.322544   -0.000000
O         -2.663014    2.061965   -0.000000
O          4.897679    0.095117    0.000000
O          3.580483    1.961095    0.000000
O          2.677815   -1.323753    0.000000
N          1.240112    0.474087    0.000000
C         -3.688325   -0.126840   -0.000000
C         -3.410275   -1.580607   -0.000000
C         -2.478049    0.844999   -0.000000
C         -2.137410   -2.074172   -0.000000
C         -1.131145    0.223770   -0.000000
C         -0.958648   -1.202892   -0.000000
C         -0.000000    1.022289   -0.000000
C          4.680286    1.399452    0.000000
C          1.495959   -0.897909    0.000000
C          0.321912   -1.740225    0.000000
H         -4.280736   -2.243759   -0.000000
H         -1.968573   -3.156631   -0.000000
H         -0.065115    2.112888   -0.000000
H          5.624532    1.967564    0.000000
H          4.020875   -0.406750    0.000000
H          2.083414    1.085924    0.000000
H          0.486647   -2.820776    0.000000

(1G-H2:FA, 1Series, C1, NImag = 0, SCF Done = -812.818215576 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000135 0.000450 YES
 RMS Force            0.000023 0.000300 YES
 Maximum Displacement 0.001002 0.001800 YES
 RMS Displacement     0.000385 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.183454 (Hartree/Particle)
 Thermal correction to Energy=                           0.197912
 Thermal correction to Enthalpy=                         0.198856
 Thermal correction to Gibbs Free Energy=                0.141462
 Sum of electronic and zero-point Energies=           -815.151960
 Sum of electronic and thermal Energies=              -815.137503
 Sum of electronic and thermal Enthalpies=            -815.136558
 Sum of electronic and thermal Free Energies=         -815.193953
 
XYZ coordinates of optimized structure:
O         -4.667439   -0.876296   -0.000039
O         -2.334434   -2.286565   -0.000285
O          4.884543    0.321615    0.000109
O          3.733425   -1.651228   -0.000125
O          2.663383    1.574651    0.000047
N          1.325541   -0.306879   -0.000131
C         -3.483950   -0.156691    0.000024
C         -3.430755    1.266628    0.000206
C         -2.319991   -0.912836   -0.000107
C         -2.214011    1.933117    0.000256
C         -1.054803   -0.250387   -0.000057
C         -0.984922    1.194727    0.000123
C          4.780767   -0.988953    0.000002
C          1.488023    1.084213    0.000039
C          0.274923    1.824287    0.000167
C          0.151289   -0.966059   -0.000178
H         -5.416716   -0.264548    0.000078
H         -4.368500    1.834045    0.000304
H         -3.265131   -2.566711   -0.000289
H         -2.185133    3.026360    0.000394
H          5.767978   -1.481104    0.000066
H          3.953542    0.771435    0.000073
H          2.215488   -0.855104   -0.000211
H          0.350755    2.914671    0.000304
H          0.193696   -2.056593   -0.000311

(1G-H2, 1Series, CS, NImag = 0, SCF Done = -623.998364275 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000200 0.000450 YES
 RMS Force            0.000051 0.000300 YES
 Maximum Displacement 0.001228 0.001800 YES
 RMS Displacement     0.000316 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.147638 (Hartree/Particle)
 Thermal correction to Energy=                           0.158203
 Thermal correction to Enthalpy=                         0.159147
 Thermal correction to Gibbs Free Energy=                0.111909
 Sum of electronic and zero-point Energies=           -625.824956
 Sum of electronic and thermal Energies=              -625.814391
 Sum of electronic and thermal Enthalpies=            -625.813447
 Sum of electronic and thermal Free Energies=         -625.860686
 
XYZ coordinates of optimized structure:
O         -3.660442    0.164192    0.000000
O         -1.746947    2.111571    0.000000
O          4.060808   -0.380705   -0.000000
N          2.289997    1.089735   -0.000000
C         -2.332177   -0.236304    0.000000
C         -1.926469   -1.604528    0.000000
C         -1.393385    0.782022    0.000000
C         -0.584979   -1.949129    0.000000
C          2.823622   -0.229120   -0.000000
C          1.798266   -1.235947   -0.000000
C          0.983898    1.448408   -0.000000
C          0.428699   -0.929102   -0.000000
C          0.000000    0.456088   -0.000000
H         -4.230860   -0.616927    0.000000
H         -2.718163    2.151176    0.000000
H         -2.694930   -2.386280    0.000000
H         -0.286704   -3.001355    0.000000
H          3.008198    1.814322   -0.000000
H          2.130034   -2.277980   -0.000000
H          0.750241    2.514100   -0.000000

(1G, 1Series, CS, NImag = 0, SCF Done = -622.830455240 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000128 0.000450 YES
 RMS Force            0.000037 0.000300 YES
 Maximum Displacement 0.000501 0.001800 YES
 RMS Displacement     0.000131 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124637 (Hartree/Particle)
 Thermal correction to Energy=                           0.134413
 Thermal correction to Enthalpy=                         0.135357
 Thermal correction to Gibbs Free Energy=                0.088807
 Sum of electronic and zero-point Energies=           -624.639229
 Sum of electronic and thermal Energies=              -624.629452
 Sum of electronic and thermal Enthalpies=            -624.628508
 Sum of electronic and thermal Free Energies=         -624.675058
 
XYZ coordinates of optimized structure:
O         -3.699366    0.343225    0.000000
O         -1.662635    2.240610    0.000000
O          3.924589   -0.725818   -0.000000
N          2.342331    0.943381   -0.000000
C         -2.520679   -0.019014    0.000000
C         -2.135029   -1.447642    0.000000
C         -1.386369    1.039924    0.000000
C         -0.829482   -1.848377    0.000000
C          2.726482   -0.421359   -0.000000
C          1.595433   -1.339011   -0.000000
C          1.063300    1.402032   -0.000000
C          0.282622   -0.895429   -0.000000
C          0.000000    0.519280    0.000000
H         -2.954751   -2.172691    0.000000
H         -0.583294   -2.915940    0.000000
H          3.120751    1.601009   -0.000000
H          1.833918   -2.406159   -0.000000
H          0.908686    2.483561   -0.000000

(1H:FA, 1Series, CS, NImag = 0, SCF Done = -811.659107991 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000013 0.001800 YES
 RMS Displacement     0.000003 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160412 (Hartree/Particle)
 Thermal correction to Energy=                           0.174457
 Thermal correction to Enthalpy=                         0.175402
 Thermal correction to Gibbs Free Energy=                0.117787
 Sum of electronic and zero-point Energies=           -813.967713
 Sum of electronic and thermal Energies=              -813.953668
 Sum of electronic and thermal Enthalpies=            -813.952723
 Sum of electronic and thermal Free Energies=         -814.010338
 
XYZ coordinates of optimized structure:
O         -4.855793    1.134234    0.000000
O          4.752999   -0.780312   -0.000000
O          3.814440    1.301866   -0.000000
O          2.202321   -1.698431   -0.000000
O          0.096129    2.370998   -0.000000
N          1.136855    0.332365   -0.000000
C         -3.804490   -1.002770    0.000000
C         -3.798224    0.477928    0.000000
C         -2.638785   -1.714904    0.000000
C         -2.478541    1.147889    0.000000
C         -1.347883   -1.036063    0.000000
C         -1.315040    0.424383    0.000000
C         -0.164813   -1.732511    0.000000
C          4.787731    0.551138   -0.000000
C          1.140647   -1.047505   -0.000000
C          0.000000    1.148161   -0.000000
H         -4.782172   -1.493241    0.000000
H         -2.646292   -2.809893    0.000000
H         -2.450930    2.241858    0.000000
H         -0.133901   -2.825455    0.000000
H          5.825974    0.920826   -0.000000
H          3.802396   -1.080454   -0.000000
H          2.062564    0.798477   -0.000000

(1H-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.820861190 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000153 0.000450 YES
 RMS Force            0.000039 0.000300 YES
 Maximum Displacement 0.001109 0.001800 YES
 RMS Displacement     0.000301 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.182860 (Hartree/Particle)
 Thermal correction to Energy=                           0.197363
 Thermal correction to Enthalpy=                         0.198307
 Thermal correction to Gibbs Free Energy=                0.140701
 Sum of electronic and zero-point Energies=           -815.153382
 Sum of electronic and thermal Energies=              -815.138879
 Sum of electronic and thermal Enthalpies=            -815.137935
 Sum of electronic and thermal Free Energies=         -815.195541
 
XYZ coordinates of optimized structure:
O         -4.934194    0.806745   -0.000000
O          4.708500   -0.454976    0.000000
O          3.598139    1.540370    0.000000
O          2.442791   -1.632508    0.000000
O          0.171746    2.310574    0.000000
N          1.152650    0.279636    0.000000
C         -3.677980    0.245245   -0.000000
C         -3.646488   -1.181662   -0.000000
C         -2.498813    0.981324   -0.000000
C         -2.436499   -1.853918   -0.000000
C         -1.243020    0.293419   -0.000000
C         -1.185471   -1.149017   -0.000000
C         -0.000000    0.962259   -0.000000
C          4.631924    0.858119    0.000000
C          1.277587   -1.125773    0.000000
C          0.049615   -1.828160    0.000000
H         -4.853582    1.772032   -0.000000
H         -4.596602   -1.722608   -0.000000
H         -2.556072    2.076464   -0.000000
H         -2.422691   -2.948190   -0.000000
H         -0.696198    2.739534   -0.000000
H          5.629051    1.329677    0.000000
H          3.767374   -0.875784    0.000000
H          2.053742    0.818282    0.000000
H          0.085454   -2.919521    0.000000

(1H-H2, 1Series, CS, NImag = 0, SCF Done = -624.002734409 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000383 0.000450 YES
 RMS Force            0.000074 0.000300 YES
 Maximum Displacement 0.001548 0.001800 YES
 RMS Displacement     0.000414 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.147106 (Hartree/Particle)
 Thermal correction to Energy=                           0.157688
 Thermal correction to Enthalpy=                         0.158633
 Thermal correction to Gibbs Free Energy=                0.111260
 Sum of electronic and zero-point Energies=           -625.827278
 Sum of electronic and thermal Energies=              -625.816695
 Sum of electronic and thermal Enthalpies=            -625.815751
 Sum of electronic and thermal Free Energies=         -625.863124
 
XYZ coordinates of optimized structure:
O         -3.101395   -2.312737    0.000000
O         -1.881796    2.066434    0.000000
O          3.451528    1.885179    0.000000
N         -2.305213   -0.155554    0.000000
C         -2.100032   -1.574514    0.000000
C         -1.362636    0.805638    0.000000
C         -0.711492   -1.920196    0.000000
C          2.695693   -0.361630    0.000000
C          2.370245    1.031385    0.000000
C          1.694739   -1.314389    0.000000
C          1.047865    1.449874    0.000000
C          0.301908   -0.947946    0.000000
C          0.000000    0.468498    0.000000
H         -3.284810    0.133316    0.000000
H         -1.154567    2.706069    0.000000
H         -0.458958   -2.983108    0.000000
H          3.751240   -0.646786    0.000000
H          3.134845    2.800705    0.000000
H          1.955526   -2.377327    0.000000
H          0.828775    2.524674    0.000000

(1H, 1Series, CS, NImag = 0, SCF Done = -622.848823201 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000267 0.000450 YES
 RMS Force            0.000048 0.000300 YES
 Maximum Displacement 0.000637 0.001800 YES
 RMS Displacement     0.000154 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124311 (Hartree/Particle)
 Thermal correction to Energy=                           0.134107
 Thermal correction to Enthalpy=                         0.135052
 Thermal correction to Gibbs Free Energy=                0.088577
 Sum of electronic and zero-point Energies=           -624.653718
 Sum of electronic and thermal Energies=              -624.643922
 Sum of electronic and thermal Enthalpies=            -624.642978
 Sum of electronic and thermal Free Energies=         -624.689452
 
XYZ coordinates of optimized structure:
O         -2.907144   -2.390768    0.000000
O         -1.850026    2.065252    0.000000
O          3.257581    2.081586    0.000000
N         -2.340911   -0.169761    0.000000
C         -2.023238   -1.532915    0.000000
C         -1.450757    0.903606    0.000000
C         -0.582249   -1.858756    0.000000
C          2.762800   -0.248594    0.000000
C          2.394347    1.185162    0.000000
C          1.807298   -1.224985    0.000000
C          0.950213    1.509080    0.000000
C          0.388302   -0.886846    0.000000
C          0.000000    0.522082    0.000000
H         -3.333722    0.063316    0.000000
H         -0.333562   -2.923819    0.000000
H          3.830760   -0.485133    0.000000
H          2.084330   -2.284409    0.000000
H          0.654986    2.562814    0.000000

(1I:FA, 1Series, CS, NImag = 0, SCF Done = -811.632032281 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000005 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160219 (Hartree/Particle)
 Thermal correction to Energy=                           0.174168
 Thermal correction to Enthalpy=                         0.175112
 Thermal correction to Gibbs Free Energy=                0.116957
 Sum of electronic and zero-point Energies=           -813.950444
 Sum of electronic and thermal Energies=              -813.936496
 Sum of electronic and thermal Enthalpies=            -813.935552
 Sum of electronic and thermal Free Energies=         -813.993707
 
XYZ coordinates of optimized structure:
O         -2.471760   -0.866541    0.000000
O         -2.463324   -3.618333    0.000000
O         -0.973026    1.479898    0.000000
O         -0.957479    4.097055    0.000000
O          1.323845    3.983732   -0.000000
N          1.298344    1.216512   -0.000000
C         -1.390955   -1.451966    0.000000
C         -1.390181   -3.012035    0.000000
C         -0.089703   -3.710916    0.000000
C         -0.068784   -0.763811    0.000000
C         -0.000000    0.692534    0.000000
C          2.439557    0.487210   -0.000000
C          2.385724   -0.895056   -0.000000
C          1.113063   -1.528005   -0.000000
C          1.071424   -2.999486   -0.000000
C          0.257966    4.610728   -0.000000
H         -0.915702    3.084167    0.000000
H         -0.102786   -4.804760    0.000000
H          3.373121    1.054104   -0.000000
H          3.307289   -1.478895   -0.000000
H          2.033705   -3.522795   -0.000000
H          1.347321    2.258312   -0.000000
H          0.233924    5.712609   -0.000000

(1I-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.851929053 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000009 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000092 0.001800 YES
 RMS Displacement     0.000017 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.185587 (Hartree/Particle)
 Thermal correction to Energy=                           0.199460
 Thermal correction to Enthalpy=                         0.200404
 Thermal correction to Gibbs Free Energy=                0.144102
 Sum of electronic and zero-point Energies=           -815.180937
 Sum of electronic and thermal Energies=              -815.167065
 Sum of electronic and thermal Enthalpies=            -815.166120
 Sum of electronic and thermal Free Energies=         -815.222422
 
XYZ coordinates of optimized structure:
O         -2.235050   -1.174732    0.000000
O         -1.845771   -3.850391    0.000000
O         -1.716109    3.785046   -0.000000
O         -1.160197    1.211088   -0.000000
O          0.532484    4.186354   -0.000000
N          1.125108    1.438137   -0.000000
C         -0.943848   -1.623075    0.000000
C         -0.762487   -3.017709    0.000000
C         -0.642796    4.560738   -0.000000
C         -0.000000    0.669911   -0.000000
C          2.632092   -0.422672   -0.000000
C          2.414959    0.930810   -0.000000
C          1.658883   -2.734800    0.000000
C          1.511093   -1.325008    0.000000
C          0.536254   -3.567961    0.000000
C          0.188661   -0.770348    0.000000
H         -2.638793   -3.285660    0.000000
H         -2.171792   -0.184862    0.000000
H         -1.444209    2.812250   -0.000000
H         -0.917762    5.628317   -0.000000
H          3.654092   -0.807404   -0.000000
H          3.211906    1.675404   -0.000000
H          2.662631   -3.169207    0.000000
H          0.971580    2.462827   -0.000000
H          0.636874   -4.656850    0.000000

(1I-H2, 1Series, CS, NImag = 0, SCF Done = -624.037806144 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000093 0.000450 YES
 RMS Force            0.000018 0.000300 YES
 Maximum Displacement 0.000762 0.001800 YES
 RMS Displacement     0.000103 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.149430 (Hartree/Particle)
 Thermal correction to Energy=                           0.159178
 Thermal correction to Enthalpy=                         0.160123
 Thermal correction to Gibbs Free Energy=                0.114634
 Sum of electronic and zero-point Energies=           -625.861308
 Sum of electronic and thermal Energies=              -625.851560
 Sum of electronic and thermal Enthalpies=            -625.850615
 Sum of electronic and thermal Free Energies=         -625.896104
 
XYZ coordinates of optimized structure:
O         -2.386926   -0.242072    0.000000
O         -1.834208   -2.894635    0.000000
O         -1.476164    2.205821    0.000000
N          0.785943    2.575973    0.000000
C         -1.073552   -0.614421    0.000000
C         -0.803949   -1.996108    0.000000
C         -0.308163    1.736222    0.000000
C          2.415545    0.822216    0.000000
C          2.111652    2.156660    0.000000
C          1.593906   -1.552055    0.000000
C          1.354279   -0.156162    0.000000
C          0.527102   -2.458892    0.000000
C          0.000000    0.308107    0.000000
H         -2.659431   -2.377956    0.000000
H         -2.375657    0.754039    0.000000
H          3.461272    0.507803    0.000000
H          2.861367    2.948847    0.000000
H          2.623723   -1.920857    0.000000
H          0.700395   -3.538625    0.000000
H          0.564193    3.568628    0.000000

(1I, 1Series, CS, NImag = 0, SCF Done = -622.813702783 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000225 0.000450 YES
 RMS Force            0.000045 0.000300 YES
 Maximum Displacement 0.000912 0.001800 YES
 RMS Displacement     0.000179 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124046 (Hartree/Particle)
 Thermal correction to Energy=                           0.134011
 Thermal correction to Enthalpy=                         0.134955
 Thermal correction to Gibbs Free Energy=                0.086937
 Sum of electronic and zero-point Energies=           -624.627140
 Sum of electronic and thermal Energies=              -624.617175
 Sum of electronic and thermal Enthalpies=            -624.616231
 Sum of electronic and thermal Free Energies=         -624.664249
 
XYZ coordinates of optimized structure:
O         -2.627279   -2.283795    0.000000
O         -2.401867    0.459774    0.000000
O         -0.688632    2.697047    0.000000
N          1.544098    2.211533    0.000000
C         -1.506594   -1.770371    0.000000
C         -1.374043   -0.215122    0.000000
C         -0.270083   -2.576735    0.000000
C          2.622772    1.385105    0.000000
C          2.440247    0.017277    0.000000
C          1.110584   -0.499930    0.000000
C          0.945627   -1.963485    0.000000
C          0.175557    1.819629    0.000000
C          0.000000    0.358906    0.000000
H         -0.374415   -3.665673    0.000000
H          3.606329    1.859646    0.000000
H          3.304944   -0.647716    0.000000
H          1.860736   -2.565598    0.000000
H          1.671542    3.222755    0.000000

(1J:FA, 1Series, CS, NImag = 0, SCF Done = -811.643561224 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000110 0.000450 YES
 RMS Force            0.000019 0.000300 YES
 Maximum Displacement 0.001359 0.001800 YES
 RMS Displacement     0.000359 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160446 (Hartree/Particle)
 Thermal correction to Energy=                           0.174344
 Thermal correction to Enthalpy=                         0.175289
 Thermal correction to Gibbs Free Energy=                0.117837
 Sum of electronic and zero-point Energies=           -813.961412
 Sum of electronic and thermal Energies=              -813.947513
 Sum of electronic and thermal Enthalpies=            -813.946569
 Sum of electronic and thermal Free Energies=         -814.004020
 
XYZ coordinates of optimized structure:
O         -2.445875    3.314824    0.000000
O         -0.368342    4.263939    0.000000
O         -0.363946   -4.106192   -0.000000
O          2.873317    0.215664   -0.000000
O          0.614792    1.839279    0.000000
N         -1.396459    0.748408    0.000000
C         -2.192222   -0.352594    0.000000
C         -1.688027    4.291474    0.000000
C         -1.635405   -1.617322    0.000000
C         -0.221028   -1.720932   -0.000000
C         -0.000000    0.747953    0.000000
C          2.633288   -2.128710   -0.000000
C          2.087877   -0.740835   -0.000000
C          1.840867   -3.233109   -0.000000
C          0.602414   -0.583189   -0.000000
C          0.368673   -3.106351   -0.000000
H         -3.267995   -0.164650    0.000000
H         -2.253010   -2.515188   -0.000000
H         -2.073013    5.324313    0.000000
H         -1.828166    1.697246    0.000000
H         -0.033225    3.307087    0.000000
H          3.725666   -2.197051   -0.000000
H          2.246759   -4.249040   -0.000000

(1J-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.847146046 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000140 0.000450 YES
 RMS Force            0.000028 0.000300 YES
 Maximum Displacement 0.001720 0.001800 YES
 RMS Displacement     0.000430 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.185278 (Hartree/Particle)
 Thermal correction to Energy=                           0.199309
 Thermal correction to Enthalpy=                         0.200253
 Thermal correction to Gibbs Free Energy=                0.143639
 Sum of electronic and zero-point Energies=           -815.175900
 Sum of electronic and thermal Energies=              -815.161869
 Sum of electronic and thermal Enthalpies=            -815.160925
 Sum of electronic and thermal Free Energies=         -815.217539
 
XYZ coordinates of optimized structure:
O         -2.192726    3.530988   -0.000000
O         -0.726740   -4.093988    0.000000
O         -0.035890    4.282531   -0.000000
O          2.845176    0.202003   -0.000000
O          0.738053    1.765743   -0.000000
N         -1.359760    0.846369   -0.000000
C         -2.239751   -0.220485    0.000000
C         -1.775835   -1.509652    0.000000
C         -1.351296    4.432959   -0.000000
C         -0.356373   -1.743419    0.000000
C         -0.000000    0.723289   -0.000000
C          2.448467   -2.140630    0.000000
C          1.955669   -0.829986    0.000000
C          1.568227   -3.244009    0.000000
C          0.542700   -0.626506    0.000000
C          0.182676   -3.055381    0.000000
H         -3.298221    0.043536   -0.000000
H         -2.474570   -2.346078    0.000000
H         -1.722974    1.816802   -0.000000
H         -1.634545    5.498429   -0.000000
H         -0.238761   -4.930229    0.000000
H          3.530963   -2.291613    0.000000
H          2.303678    1.027940   -0.000000
H          1.979061   -4.259956    0.000000
H          0.203794    3.301291   -0.000000

(1J-H2, 1Series, CS, NImag = 0, SCF Done = -624.032785306 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000096 0.000450 YES
 RMS Force            0.000019 0.000300 YES
 Maximum Displacement 0.000647 0.001800 YES
 RMS Displacement     0.000110 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.149190 (Hartree/Particle)
 Thermal correction to Energy=                           0.159105
 Thermal correction to Enthalpy=                         0.160049
 Thermal correction to Gibbs Free Energy=                0.114224
 Sum of electronic and zero-point Energies=           -625.855905
 Sum of electronic and thermal Energies=              -625.845990
 Sum of electronic and thermal Enthalpies=            -625.845046
 Sum of electronic and thermal Free Energies=         -625.890871
 
XYZ coordinates of optimized structure:
O         -1.578838    2.358880   -0.000000
O         -0.610956   -3.141501   -0.000000
O          1.024231    2.678303    0.000000
N          2.383667    0.840332    0.000000
C         -2.405506    0.127028   -0.000000
C         -2.184312   -1.265888   -0.000000
C         -1.325833    1.021625   -0.000000
C         -0.885094   -1.787085   -0.000000
C          2.625257   -0.525422    0.000000
C          1.584796   -1.413629    0.000000
C          1.131322    1.426718    0.000000
C          0.231166   -0.914337    0.000000
C          0.000000    0.498360    0.000000
H         -3.421161    0.530849   -0.000000
H         -3.042960   -1.946895   -0.000000
H         -1.450243   -3.624123   -0.000000
H         -0.691537    2.800553   -0.000000
H          3.674423   -0.824338    0.000000
H          3.159754    1.497855    0.000000
H          1.779788   -2.485900    0.000000

(1J, 1Series, CS, NImag = 0, SCF Done = -622.825928853 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000077 0.000450 YES
 RMS Force            0.000016 0.000300 YES
 Maximum Displacement 0.000533 0.001800 YES
 RMS Displacement     0.000107 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124301 (Hartree/Particle)
 Thermal correction to Energy=                           0.134199
 Thermal correction to Enthalpy=                         0.135143
 Thermal correction to Gibbs Free Energy=                0.087986
 Sum of electronic and zero-point Energies=           -624.638405
 Sum of electronic and thermal Energies=              -624.628508
 Sum of electronic and thermal Enthalpies=            -624.627564
 Sum of electronic and thermal Free Energies=         -624.674720
 
XYZ coordinates of optimized structure:
O         -1.718120    2.204996    0.000000
O         -0.615337   -3.077484    0.000000
O          1.048063    2.724114   -0.000000
N          2.381941    0.868000   -0.000000
C         -2.495183   -0.019745    0.000000
C         -2.244692   -1.355403    0.000000
C         -1.411781    1.005487    0.000000
C         -0.856478   -1.861321    0.000000
C          2.636779   -0.470832   -0.000000
C          1.591852   -1.370014   -0.000000
C          1.107859    1.493090   -0.000000
C          0.264870   -0.855997    0.000000
C          0.000000    0.520206   -0.000000
H         -3.513526    0.381589    0.000000
H         -3.041632   -2.104872    0.000000
H          3.687618   -0.767672   -0.000000
H          3.152753    1.534831   -0.000000
H          1.764997   -2.445711   -0.000000

(1K:FA, 1Series, CS, NImag = 0, SCF Done = -811.621835704 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000003 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.159845 (Hartree/Particle)
 Thermal correction to Energy=                           0.173967
 Thermal correction to Enthalpy=                         0.174911
 Thermal correction to Gibbs Free Energy=                0.116987
 Sum of electronic and zero-point Energies=           -813.936026
 Sum of electronic and thermal Energies=              -813.921904
 Sum of electronic and thermal Enthalpies=            -813.920960
 Sum of electronic and thermal Free Energies=         -813.978884
 
XYZ coordinates of optimized structure:
O         -2.369650   -3.797913    0.000000
O         -1.668211    3.792195    0.000000
O         -1.526458   -1.253808    0.000000
O         -0.166361   -4.402000    0.000000
O          0.999149    4.616418    0.000000
N          0.709549   -1.729074    0.000000
C         -1.369303   -4.669396    0.000000
C         -1.032142    1.502360    0.000000
C         -0.761052    2.955426    0.000000
C         -0.343419   -0.859158    0.000000
C          2.423771   -0.023060    0.000000
C          2.046645   -1.333390    0.000000
C          1.753146    2.362778    0.000000
C          1.421518    1.024728    0.000000
C          0.726430    3.410830    0.000000
C          0.000000    0.602670    0.000000
H         -2.071283    1.161548    0.000000
H         -2.009630   -2.862670    0.000000
H         -1.742734   -5.706144    0.000000
H          3.484680    0.233211    0.000000
H          2.799883    2.683602    0.000000
H          2.766767   -2.153788    0.000000
H          0.464159   -2.734097    0.000000

(1K-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.848204379 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000010 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.184609 (Hartree/Particle)
 Thermal correction to Energy=                           0.198905
 Thermal correction to Enthalpy=                         0.199849
 Thermal correction to Gibbs Free Energy=                0.142711
 Sum of electronic and zero-point Energies=           -815.173062
 Sum of electronic and thermal Energies=              -815.158766
 Sum of electronic and thermal Enthalpies=            -815.157822
 Sum of electronic and thermal Free Energies=         -815.214960
 
XYZ coordinates of optimized structure:
O         -2.020923   -3.977234    0.000000
O         -1.885064    3.697598    0.000000
O         -1.398695   -1.456526    0.000000
O          0.628544    4.624974    0.000000
O          0.208563   -4.477780    0.000000
N          0.880907   -1.743363    0.000000
C         -1.111758    1.367084    0.000000
C         -0.984219   -4.796947    0.000000
C         -0.891554    2.740233    0.000000
C         -0.240213   -0.951214    0.000000
C          2.435856    0.077809    0.000000
C          2.178446   -1.268672    0.000000
C          1.524738    2.410166    0.000000
C          1.331922    1.002731    0.000000
C          0.430742    3.269783    0.000000
C          0.000000    0.489526    0.000000
H         -2.749384    3.260491    0.000000
H         -2.121676    0.945191    0.000000
H         -1.711899   -3.006088    0.000000
H         -1.303725   -5.852726    0.000000
H         -0.245866    5.049257    0.000000
H          3.467187    0.435599    0.000000
H          2.957990   -2.032169    0.000000
H          2.532055    2.836538    0.000000
H          0.705808   -2.763804    0.000000

(1K-H2, 1Series, CS, NImag = 0, SCF Done = -624.032063308 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000166 0.000450 YES
 RMS Force            0.000036 0.000300 YES
 Maximum Displacement 0.000901 0.001800 YES
 RMS Displacement     0.000209 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.148509 (Hartree/Particle)
 Thermal correction to Energy=                           0.158795
 Thermal correction to Enthalpy=                         0.159739
 Thermal correction to Gibbs Free Energy=                0.113123
 Sum of electronic and zero-point Energies=           -625.850960
 Sum of electronic and thermal Energies=              -625.840675
 Sum of electronic and thermal Enthalpies=            -625.839730
 Sum of electronic and thermal Free Energies=         -625.886347
 
XYZ coordinates of optimized structure:
O         -2.930651   -1.594795    0.000000
O         -0.927021   -3.379804    0.000000
O         -0.569061    3.045396   -0.000000
N          1.646431    2.453664   -0.000000
C         -1.653237   -1.069573    0.000000
C         -1.353263    0.289729    0.000000
C         -0.617684   -2.044345    0.000000
C          2.682393    1.534524   -0.000000
C          2.422580    0.190693   -0.000000
C          1.050932   -0.262681   -0.000000
C          0.715696   -1.642125    0.000000
C          0.286662    2.145707   -0.000000
C          0.000000    0.700916   -0.000000
H         -3.571844   -0.868864    0.000000
H         -2.137163    1.054195    0.000000
H         -1.896049   -3.455618    0.000000
H          3.691020    1.951147   -0.000000
H          3.249206   -0.522215   -0.000000
H          1.851729    3.449638   -0.000000
H          1.497468   -2.407378   -0.000000

(1K, 1Series, CS, NImag = 0, SCF Done = -622.807701607 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000174 0.000450 YES
 RMS Force            0.000040 0.000300 YES
 Maximum Displacement 0.000757 0.001800 YES
 RMS Displacement     0.000172 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.123537 (Hartree/Particle)
 Thermal correction to Energy=                           0.133553
 Thermal correction to Enthalpy=                         0.134497
 Thermal correction to Gibbs Free Energy=                0.087302
 Sum of electronic and zero-point Energies=           -624.617974
 Sum of electronic and thermal Energies=              -624.607958
 Sum of electronic and thermal Enthalpies=            -624.607014
 Sum of electronic and thermal Free Energies=         -624.654208
 
XYZ coordinates of optimized structure:
O         -3.171495   -1.061446   -0.000000
O         -1.427692   -3.241441   -0.000000
O         -0.199556    3.051022    0.000000
N          1.907866    2.166929    0.000000
C         -1.951066   -0.878143   -0.000000
C         -1.358504    0.475760   -0.000000
C         -0.976202   -2.090527   -0.000000
C          2.788987    1.088948    0.000000
C          2.357173   -0.205356    0.000000
C          0.938884   -0.505992    0.000000
C          0.524487    2.055575    0.000000
C          0.461234   -1.799301    0.000000
C          0.000000    0.642539    0.000000
H         -2.025615    1.342723   -0.000000
H          3.848576    1.351951    0.000000
H          3.089580   -1.014555    0.000000
H          2.265327    3.118053    0.000000
H          1.147056   -2.652763    0.000000

(1L:FA, 1Series, CS, NImag = 0, SCF Done = -811.659060588 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000006 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160396 (Hartree/Particle)
 Thermal correction to Energy=                           0.174433
 Thermal correction to Enthalpy=                         0.175378
 Thermal correction to Gibbs Free Energy=                0.117815
 Sum of electronic and zero-point Energies=           -813.968063
 Sum of electronic and thermal Energies=              -813.954025
 Sum of electronic and thermal Enthalpies=            -813.953080
 Sum of electronic and thermal Free Energies=         -814.010643
 
XYZ coordinates of optimized structure:
O         -3.309140   -0.722475    0.000000
O         -2.576433    3.072084    0.000000
O         -0.587815    4.195870    0.000000
O          4.225760   -1.758423    0.000000
O          0.553764    1.741255    0.000000
N         -1.367964    0.497659    0.000000
C         -2.078993   -0.714170    0.000000
C         -1.916488    4.109394    0.000000
C         -1.271102   -1.950996    0.000000
C          2.982304   -1.812786    0.000000
C          2.259365   -3.104070    0.000000
C          2.161698   -0.580707    0.000000
C          0.893950   -3.150831    0.000000
C          0.792728   -0.639733    0.000000
C          0.101647   -1.926473    0.000000
C          0.000000    0.629201    0.000000
H         -2.379143    5.109665    0.000000
H         -1.918879    1.376094    0.000000
H         -1.833481   -2.888993    0.000000
H         -0.201718    3.276700    0.000000
H          2.868934   -4.012259    0.000000
H          2.677992    0.383814    0.000000
H          0.362309   -4.108100    0.000000

(1L-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.847608292 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000012 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.184192 (Hartree/Particle)
 Thermal correction to Energy=                           0.198607
 Thermal correction to Enthalpy=                         0.199551
 Thermal correction to Gibbs Free Energy=                0.142114
 Sum of electronic and zero-point Energies=           -815.171057
 Sum of electronic and thermal Energies=              -815.156643
 Sum of electronic and thermal Enthalpies=            -815.155699
 Sum of electronic and thermal Free Energies=         -815.213135
 
XYZ coordinates of optimized structure:
O         -3.365926   -0.597733    0.000000
O         -2.670689    2.953896    0.000000
O         -0.690257    4.092669    0.000000
O          4.338581   -1.689751    0.000000
O          0.515424    1.773758    0.000000
N         -1.367663    0.463642    0.000000
C         -2.010582    3.995820    0.000000
C         -2.007906   -0.754005    0.000000
C         -1.309679   -1.933361    0.000000
C          2.962707   -1.684781    0.000000
C          2.331147   -2.954400    0.000000
C          2.200103   -0.514426    0.000000
C          0.939992   -3.042287    0.000000
C          0.787875   -0.608032    0.000000
C          0.129182   -1.872981    0.000000
C          0.000000    0.625254    0.000000
H         -3.774572   -1.475968    0.000000
H         -2.487756    4.990104    0.000000
H         -1.937757    1.332619    0.000000
H         -1.834092   -2.891362    0.000000
H         -0.274863    3.168046    0.000000
H          4.651891   -0.772939    0.000000
H          2.955631   -3.851935    0.000000
H          2.660788    0.478592    0.000000
H          0.460268   -4.026182    0.000000

(1L-H2, 1Series, CS, NImag = 0, SCF Done = -624.033805280 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000112 0.000450 YES
 RMS Force            0.000035 0.000300 YES
 Maximum Displacement 0.000604 0.001800 YES
 RMS Displacement     0.000169 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.148148 (Hartree/Particle)
 Thermal correction to Energy=                           0.158523
 Thermal correction to Enthalpy=                         0.159467
 Thermal correction to Gibbs Free Energy=                0.112610
 Sum of electronic and zero-point Energies=           -625.850729
 Sum of electronic and thermal Energies=              -625.840354
 Sum of electronic and thermal Enthalpies=            -625.839410
 Sum of electronic and thermal Free Energies=         -625.886267
 
XYZ coordinates of optimized structure:
O         -3.010421   -2.386997    0.000000
O         -1.874495    2.013301    0.000000
O          3.312762    2.166180    0.000000
N         -2.297033   -0.237199    0.000000
C         -1.917283   -1.561221    0.000000
C         -1.428482    0.858067    0.000000
C         -0.598958   -1.925248    0.000000
C          2.737795   -0.137410    0.000000
C          2.317448    1.214772    0.000000
C          1.790544   -1.162277    0.000000
C          0.955556    1.531093    0.000000
C          0.397815   -0.878353    0.000000
C          0.000000    0.489844    0.000000
H         -3.292103   -0.020493    0.000000
H         -2.699946   -3.304560    0.000000
H         -0.311924   -2.978974    0.000000
H          3.809136   -0.356114    0.000000
H          2.901347    3.043368    0.000000
H          2.124287   -2.204881    0.000000
H          0.599050    2.566569    0.000000

(1L, 1Series, CS, NImag = 0, SCF Done = -622.848822435 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000271 0.000450 YES
 RMS Force            0.000047 0.000300 YES
 Maximum Displacement 0.000610 0.001800 YES
 RMS Displacement     0.000154 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124311 (Hartree/Particle)
 Thermal correction to Energy=                           0.134107
 Thermal correction to Enthalpy=                         0.135051
 Thermal correction to Gibbs Free Energy=                0.088577
 Sum of electronic and zero-point Energies=           -624.653719
 Sum of electronic and thermal Energies=              -624.643923
 Sum of electronic and thermal Enthalpies=            -624.642979
 Sum of electronic and thermal Free Energies=         -624.689452
 
XYZ coordinates of optimized structure:
O         -2.907158   -2.390754    0.000000
O         -1.850024    2.065283    0.000000
O          3.257625    2.081566    0.000000
N         -2.340915   -0.169748    0.000000
C         -2.023246   -1.532911    0.000000
C         -1.450771    0.903634    0.000000
C         -0.582266   -1.858798    0.000000
C          2.762778   -0.248607    0.000000
C          2.394371    1.185170    0.000000
C          1.807294   -1.225008    0.000000
C          0.950237    1.509130    0.000000
C          0.388285   -0.886915    0.000000
C          0.000000    0.522092    0.000000
H         -3.333727    0.063327    0.000000
H         -0.333610   -2.923872    0.000000
H          3.830735   -0.485145    0.000000
H          2.084332   -2.284431    0.000000
H          0.655045    2.562876    0.000000

(1M:FA, 1Series, CS, NImag = 0, SCF Done = -811.638693407 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000003 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160468 (Hartree/Particle)
 Thermal correction to Energy=                           0.174312
 Thermal correction to Enthalpy=                         0.175257
 Thermal correction to Gibbs Free Energy=                0.118102
 Sum of electronic and zero-point Energies=           -813.959523
 Sum of electronic and thermal Energies=              -813.945678
 Sum of electronic and thermal Enthalpies=            -813.944734
 Sum of electronic and thermal Free Energies=         -814.001888
 
XYZ coordinates of optimized structure:
O         -3.475664    1.710971    0.000000
O         -2.200046    4.178622    0.000000
O          3.738391   -2.526681    0.000000
O          2.104195   -0.484396    0.000000
O          1.899729   -3.881876    0.000000
N          0.162072   -1.721634    0.000000
C         -2.246311    1.765512    0.000000
C         -2.012850   -0.744711    0.000000
C         -1.526019    3.146329    0.000000
C         -1.395549    0.533397    0.000000
C         -1.196720   -1.860379    0.000000
C         -0.050862    3.148478    0.000000
C          3.121264   -3.694517    0.000000
C          0.842790   -0.515537    0.000000
C          0.653940    1.979537    0.000000
C          0.000000    0.669670    0.000000
H         -3.099509   -0.834394    0.000000
H         -1.570222   -2.886014    0.000000
H          3.837118   -4.532536    0.000000
H          3.064460   -1.768709    0.000000
H          1.747373    1.979400    0.000000
H          0.769132   -2.568761    0.000000
H          0.446205    4.122648    0.000000

(1M-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.845806900 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000009 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.184524 (Hartree/Particle)
 Thermal correction to Energy=                           0.198937
 Thermal correction to Enthalpy=                         0.199881
 Thermal correction to Gibbs Free Energy=                0.142551
 Sum of electronic and zero-point Energies=           -815.171827
 Sum of electronic and thermal Energies=              -815.157414
 Sum of electronic and thermal Enthalpies=            -815.156470
 Sum of electronic and thermal Free Energies=         -815.213800
 
XYZ coordinates of optimized structure:
O         -3.662803    1.115436   -0.000000
O         -2.867796    3.691812   -0.000000
O          4.124447   -2.018456    0.000000
O          2.521696   -3.647127    0.000000
O          2.229842   -0.237733   -0.000000
N          0.473081   -1.713576    0.000000
C         -2.324340    1.406443   -0.000000
C         -1.868257    2.731382   -0.000000
C         -1.826805   -1.037605    0.000000
C         -1.394921    0.335587    0.000000
C         -0.873463   -2.022150    0.000000
C         -0.488172    3.024760   -0.000000
C          3.697107   -3.269225    0.000000
C          0.984541   -0.438062    0.000000
C          0.447242    1.987307   -0.000000
C          0.000000    0.645204   -0.000000
H         -4.144125    1.960034   -0.000000
H         -2.886494   -1.292153    0.000000
H         -2.465473    4.572038   -0.000000
H         -1.109857   -3.087584    0.000000
H         -0.158663    4.069675   -0.000000
H          4.537896   -3.983226    0.000000
H          3.338999   -1.370641    0.000000
H          1.520400    2.188036   -0.000000
H          1.175061   -2.474452    0.000000

(1M-H2, 1Series, CS, NImag = 0, SCF Done = -624.029761905 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000132 0.000450 YES
 RMS Force            0.000033 0.000300 YES
 Maximum Displacement 0.000810 0.001800 YES
 RMS Displacement     0.000154 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.148456 (Hartree/Particle)
 Thermal correction to Energy=                           0.158836
 Thermal correction to Enthalpy=                         0.159780
 Thermal correction to Gibbs Free Energy=                0.112995
 Sum of electronic and zero-point Energies=           -625.849706
 Sum of electronic and thermal Energies=              -625.839326
 Sum of electronic and thermal Enthalpies=            -625.838382
 Sum of electronic and thermal Free Energies=         -625.885167
 
XYZ coordinates of optimized structure:
O         -2.838134   -1.692954    0.000000
O          3.500286   -0.442647    0.000000
O          2.078600    1.846254    0.000000
N         -2.770329    0.596452    0.000000
C         -2.156474   -0.657447    0.000000
C         -2.116536    1.816444    0.000000
C         -0.749533    1.881230    0.000000
C         -0.681458   -0.606879    0.000000
C         -0.000000    0.647483    0.000000
C          2.119080   -0.568687    0.000000
C          1.435820   -1.801294    0.000000
C          1.416882    0.645108    0.000000
C          0.037522   -1.822818    0.000000
H         -3.786761    0.565241    0.000000
H         -2.756617    2.700552    0.000000
H         -0.518348   -2.762902    0.000000
H         -0.242553    2.845845    0.000000
H          3.900479   -1.323883    0.000000
H          3.031173    1.652207    0.000000
H          2.007101   -2.736296    0.000000

(1M, 1Series, CS, NImag = 0, SCF Done = -622.822122147 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000149 0.000450 YES
 RMS Force            0.000037 0.000300 YES
 Maximum Displacement 0.000866 0.001800 YES
 RMS Displacement     0.000178 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124356 (Hartree/Particle)
 Thermal correction to Energy=                           0.134189
 Thermal correction to Enthalpy=                         0.135133
 Thermal correction to Gibbs Free Energy=                0.088384
 Sum of electronic and zero-point Energies=           -624.636974
 Sum of electronic and thermal Energies=              -624.627141
 Sum of electronic and thermal Enthalpies=            -624.626197
 Sum of electronic and thermal Free Energies=         -624.672946
 
XYZ coordinates of optimized structure:
O         -2.651248   -1.808210    0.000000
O          3.560616   -0.422262    0.000000
O          2.060050    1.913118    0.000000
N         -2.729172    0.489871    0.000000
C         -2.168248    1.741415    0.000000
C         -2.035482   -0.731614    0.000000
C         -0.796981    1.882295    0.000000
C         -0.576622   -0.573263    0.000000
C          2.329506   -0.492876    0.000000
C          1.595353   -1.771398    0.000000
C          1.491517    0.821303    0.000000
C          0.230077   -1.794159    0.000000
C          0.000000    0.701565    0.000000
H         -3.743149    0.389387    0.000000
H         -2.863157    2.583005    0.000000
H         -0.328289    2.866519    0.000000
H         -0.320669   -2.739163    0.000000
H          2.189413   -2.689621    0.000000

(1N:FA, 1Series, CS, NImag = 0, SCF Done = -811.654253800 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000007 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160360 (Hartree/Particle)
 Thermal correction to Energy=                           0.174417
 Thermal correction to Enthalpy=                         0.175362
 Thermal correction to Gibbs Free Energy=                0.117708
 Sum of electronic and zero-point Energies=           -813.965174
 Sum of electronic and thermal Energies=              -813.951116
 Sum of electronic and thermal Enthalpies=            -813.950172
 Sum of electronic and thermal Free Energies=         -814.007826
 
XYZ coordinates of optimized structure:
O         -3.181941    2.409950    0.000000
O         -2.775531   -1.435963    0.000000
O         -1.599483    4.056964    0.000000
O          1.754238   -3.802086    0.000000
O          0.200405    2.050723    0.000000
N         -1.270417    0.294380    0.000000
C         -2.847588    3.592916    0.000000
C         -1.600081   -1.072078    0.000000
C         -0.465637   -2.019653    0.000000
C          3.527770   -0.655093    0.000000
C          3.326538   -2.013354    0.000000
C          2.421715    0.286223    0.000000
C          1.965376   -2.579108    0.000000
C          1.119954   -0.157472    0.000000
C          0.833530   -1.582537    0.000000
C          0.000000    0.822127    0.000000
H         -3.578102    4.418324    0.000000
H         -2.053719    0.973006    0.000000
H         -0.965379    3.285803    0.000000
H         -0.701096   -3.087434    0.000000
H          4.548508   -0.260601    0.000000
H          4.160008   -2.721333    0.000000
H          2.611727    1.363050    0.000000

(1N-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.847534530 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000007 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.184334 (Hartree/Particle)
 Thermal correction to Energy=                           0.198711
 Thermal correction to Enthalpy=                         0.199656
 Thermal correction to Gibbs Free Energy=                0.142358
 Sum of electronic and zero-point Energies=           -815.171551
 Sum of electronic and thermal Energies=              -815.157174
 Sum of electronic and thermal Enthalpies=            -815.156230
 Sum of electronic and thermal Free Energies=         -815.213528
 
XYZ coordinates of optimized structure:
O         -3.296935    2.173231    0.000000
O         -2.766924   -1.405555    0.000000
O         -1.810089    3.907726    0.000000
O          1.838977   -3.641258    0.000000
O          0.099236    2.121271    0.000000
N         -1.238004    0.260396    0.000000
C         -3.022241    3.375747    0.000000
C         -1.436489   -1.099467    0.000000
C         -0.388810   -1.984077    0.000000
C          3.562283   -0.340269    0.000000
C          3.378573   -1.745171    0.000000
C          2.461587    0.517908    0.000000
C          2.089517   -2.285897    0.000000
C          1.156032   -0.031579    0.000000
C          0.942828   -1.441824    0.000000
C          0.000000    0.868145    0.000000
H         -3.803860    4.153806    0.000000
H         -2.856834   -2.370307    0.000000
H         -2.064296    0.890823    0.000000
H         -1.110042    3.175027    0.000000
H         -0.558672   -3.061009    0.000000
H          4.577476    0.066095    0.000000
H          4.246747   -2.413899    0.000000
H          2.685834   -4.111535    0.000000
H          2.575867    1.603818    0.000000

(1N-H2, 1Series, CS, NImag = 0, SCF Done = -624.033606347 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000118 0.000450 YES
 RMS Force            0.000037 0.000300 YES
 Maximum Displacement 0.000650 0.001800 YES
 RMS Displacement     0.000167 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.148283 (Hartree/Particle)
 Thermal correction to Energy=                           0.158621
 Thermal correction to Enthalpy=                         0.159566
 Thermal correction to Gibbs Free Energy=                0.112827
 Sum of electronic and zero-point Energies=           -625.851202
 Sum of electronic and thermal Energies=              -625.840864
 Sum of electronic and thermal Enthalpies=            -625.839920
 Sum of electronic and thermal Free Energies=         -625.886658
 
XYZ coordinates of optimized structure:
O         -0.551612   -2.970560    0.000000
O          3.426213   -0.780076    0.000000
O          0.011304    3.036116    0.000000
N          1.373828   -1.735283    0.000000
C         -2.842165    0.645049    0.000000
C         -2.149893   -0.568573    0.000000
C         -2.135615    1.871177    0.000000
C         -0.736620    1.876627    0.000000
C         -0.735535   -0.560730    0.000000
C         -0.021443   -1.853032    0.000000
C          2.076962   -0.552982    0.000000
C          1.442971    0.659701    0.000000
C          0.000000    0.659917    0.000000
H         -3.935632    0.656741    0.000000
H         -2.681156    2.821719    0.000000
H         -2.667707   -1.530335    0.000000
H         -0.594135    3.792248    0.000000
H          3.878357    0.076906    0.000000
H          2.007652    1.592240    0.000000
H          1.896615   -2.609292    0.000000

(1N, 1Series, CS, NImag = 0, SCF Done = -622.843978698 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000147 0.000450 YES
 RMS Force            0.000037 0.000300 YES
 Maximum Displacement 0.000721 0.001800 YES
 RMS Displacement     0.000185 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124296 (Hartree/Particle)
 Thermal correction to Energy=                           0.134114
 Thermal correction to Enthalpy=                         0.135058
 Thermal correction to Gibbs Free Energy=                0.088495
 Sum of electronic and zero-point Energies=           -624.650720
 Sum of electronic and thermal Energies=              -624.640902
 Sum of electronic and thermal Enthalpies=            -624.639957
 Sum of electronic and thermal Free Energies=         -624.686521
 
XYZ coordinates of optimized structure:
O         -0.348085    3.077157    0.000000
O         -0.243860   -2.990264    0.000000
O          3.473181   -0.312129    0.000000
N          1.587363   -1.615740    0.000000
C         -2.840151    0.463057    0.000000
C         -2.311739    1.730085    0.000000
C         -1.999089   -0.721494    0.000000
C         -0.853626    1.943540    0.000000
C         -0.628563   -0.612730    0.000000
C          2.242958   -0.378386    0.000000
C          1.366560    0.812187    0.000000
C          0.210715   -1.847053    0.000000
C          0.000000    0.698759    0.000000
H         -3.926562    0.331212    0.000000
H         -2.944895    2.621721    0.000000
H         -2.446498   -1.719552    0.000000
H          2.184619   -2.442353    0.000000
H          1.849512    1.793249    0.000000

(1O:FA, 1Series, CS, NImag = 0, SCF Done = -811.649490610 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000005 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160464 (Hartree/Particle)
 Thermal correction to Energy=                           0.174477
 Thermal correction to Enthalpy=                         0.175421
 Thermal correction to Gibbs Free Energy=                0.117712
 Sum of electronic and zero-point Energies=           -813.968085
 Sum of electronic and thermal Energies=              -813.954072
 Sum of electronic and thermal Enthalpies=            -813.953127
 Sum of electronic and thermal Free Energies=         -814.010836
 
XYZ coordinates of optimized structure:
O         -3.018527   -1.293869    0.000000
O         -2.168936    1.356357    0.000000
O         -1.561406    3.971422    0.000000
O         -1.136578   -3.346332    0.000000
O          0.640387    3.357571    0.000000
N          0.000000    0.623770    0.000000
C         -1.823692   -1.041230    0.000000
C         -1.344792    0.426118    0.000000
C         -0.762573   -2.175084    0.000000
C         -0.256480    4.204027    0.000000
C          3.353757   -0.952447    0.000000
C          3.030502   -2.325943    0.000000
C          2.340499    0.018841    0.000000
C          1.686757   -2.722391    0.000000
C          0.989297   -0.378934    0.000000
C          0.658829   -1.754531    0.000000
H         -1.742241    2.985076    0.000000
H         -0.044636    5.285317    0.000000
H          4.400187   -0.634638    0.000000
H          3.824743   -3.076793    0.000000
H          2.586565    1.085455    0.000000
H          1.399215   -3.777309    0.000000
H          0.304017    1.614774    0.000000

(1O-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.853583891 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000008 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.185033 (Hartree/Particle)
 Thermal correction to Energy=                           0.199182
 Thermal correction to Enthalpy=                         0.200126
 Thermal correction to Gibbs Free Energy=                0.143411
 Sum of electronic and zero-point Energies=           -815.179145
 Sum of electronic and thermal Energies=              -815.164995
 Sum of electronic and thermal Enthalpies=            -815.164051
 Sum of electronic and thermal Free Energies=         -815.220767
 
XYZ coordinates of optimized structure:
O         -2.725591   -1.709286    0.000000
O         -2.302310    0.972525    0.000000
O         -2.233346    3.590483    0.000000
O         -0.531167   -3.434930    0.000000
O          0.050028    3.481991    0.000000
N          0.000000    0.682696    0.000000
C         -1.450201   -1.216717    0.000000
C         -1.280022    0.216216    0.000000
C         -1.015338    4.105827    0.000000
C         -0.373919   -2.077562    0.000000
C          3.538936   -0.388168    0.000000
C          3.388731   -1.797821    0.000000
C          2.414445    0.441404    0.000000
C          2.117188   -2.375418    0.000000
C          1.121959   -0.132492    0.000000
C          0.963104   -1.547686    0.000000
H         -3.304057   -0.920653    0.000000
H         -2.198125    2.576619    0.000000
H         -1.486651   -3.618313    0.000000
H         -1.045289    5.207988    0.000000
H          4.537870    0.056494    0.000000
H          4.275169   -2.438160    0.000000
H          2.514352    1.531558    0.000000
H          1.988579   -3.460283    0.000000
H          0.107940    1.714109    0.000000

(1O-H2, 1Series, CS, NImag = 0, SCF Done = -624.038158705 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000137 0.000450 YES
 RMS Force            0.000031 0.000300 YES
 Maximum Displacement 0.000670 0.001800 YES
 RMS Displacement     0.000140 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.149038 (Hartree/Particle)
 Thermal correction to Energy=                           0.159117
 Thermal correction to Enthalpy=                         0.160061
 Thermal correction to Gibbs Free Energy=                0.113899
 Sum of electronic and zero-point Energies=           -625.857077
 Sum of electronic and thermal Energies=              -625.846998
 Sum of electronic and thermal Enthalpies=            -625.846053
 Sum of electronic and thermal Free Energies=         -625.892215
 
XYZ coordinates of optimized structure:
O         -2.525951   -1.813499    0.000000
O         -2.406198    0.983740   -0.000000
O         -0.205788   -3.235755    0.000000
N          1.063541   -1.295805    0.000000
C         -1.324961   -1.161239    0.000000
C         -1.275634    0.212390    0.000000
C         -0.130271   -1.988778    0.000000
C          2.548411    2.104180   -0.000000
C          2.450757    0.708366   -0.000000
C          1.378235    2.900023   -0.000000
C          1.180952    0.090479   -0.000000
C          0.116225    2.298845   -0.000000
C          0.000000    0.885002   -0.000000
H         -3.169317    0.380378    0.000000
H         -2.291012   -2.764425    0.000000
H         -0.795580    2.900561   -0.000000
H          3.534852    2.575936   -0.000000
H          3.352634    0.087199   -0.000000
H          1.903626   -1.870795    0.000000
H          1.461226    3.990285   -0.000000

(1O, 1Series, CS, NImag = 0, SCF Done = -622.835545251 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000114 0.000450 YES
 RMS Force            0.000028 0.000300 YES
 Maximum Displacement 0.000371 0.001800 YES
 RMS Displacement     0.000120 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124118 (Hartree/Particle)
 Thermal correction to Energy=                           0.134040
 Thermal correction to Enthalpy=                         0.134984
 Thermal correction to Gibbs Free Energy=                0.087800
 Sum of electronic and zero-point Energies=           -624.648986
 Sum of electronic and thermal Energies=              -624.639064
 Sum of electronic and thermal Enthalpies=            -624.638119
 Sum of electronic and thermal Free Energies=         -624.685304
 
XYZ coordinates of optimized structure:
O         -2.684135   -1.653504    0.000000
O         -2.388631    1.112417    0.000000
O         -0.399469   -3.282720    0.000000
N          0.892614   -1.390961    0.000000
C         -1.571536   -1.150791    0.000000
C         -1.392483    0.391721    0.000000
C         -0.317579   -2.058828    0.000000
C          2.632183    1.890453    0.000000
C          2.407603    0.505766    0.000000
C          1.546817    2.791808    0.000000
C          1.091466    0.001397    0.000000
C          0.237924    2.294921    0.000000
C          0.000000    0.902767    0.000000
H         -0.629171    2.960978    0.000000
H          3.659363    2.265945    0.000000
H          3.253894   -0.188835    0.000000
H          1.727188    3.869690    0.000000
H          1.711946   -1.995880    0.000000

(1P:FA, 1Series, CS, NImag = 0, SCF Done = -811.623498812 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000008 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.159735 (Hartree/Particle)
 Thermal correction to Energy=                           0.173786
 Thermal correction to Enthalpy=                         0.174730
 Thermal correction to Gibbs Free Energy=                0.117320
 Sum of electronic and zero-point Energies=           -813.942507
 Sum of electronic and thermal Energies=              -813.928457
 Sum of electronic and thermal Enthalpies=            -813.927513
 Sum of electronic and thermal Free Energies=         -813.984923
 
XYZ coordinates of optimized structure:
O         -1.128321    3.268148   -0.000000
O         -0.384197   -4.120662    0.000000
O          3.327182   -0.631504    0.000000
O          1.998462    1.821010   -0.000000
O          0.928818    4.264540   -0.000000
N         -0.000000    0.707618   -0.000000
C         -2.954323   -1.595436   -0.000000
C         -2.397428   -2.847526    0.000000
C         -2.153208   -0.382371   -0.000000
C         -0.934930   -3.010129    0.000000
C         -0.777331   -0.450233   -0.000000
C         -0.395050    4.260917   -0.000000
C         -0.109664   -1.738916    0.000000
C          2.092436   -0.600304    0.000000
C          1.364266    0.750066    0.000000
C          1.262438   -1.814259    0.000000
H         -4.043345   -1.488403   -0.000000
H         -3.004475   -3.756104    0.000000
H         -2.645511    0.595127   -0.000000
H         -0.797781    5.286584   -0.000000
H         -0.476544    1.630002   -0.000000
H          1.762396   -2.788299    0.000000
H          1.286475    3.324659   -0.000000

(1P-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.848657989 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000016 0.001800 YES
 RMS Displacement     0.000003 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.184777 (Hartree/Particle)
 Thermal correction to Energy=                           0.198948
 Thermal correction to Enthalpy=                         0.199893
 Thermal correction to Gibbs Free Energy=                0.143100
 Sum of electronic and zero-point Energies=           -815.175566
 Sum of electronic and thermal Energies=              -815.161394
 Sum of electronic and thermal Enthalpies=            -815.160450
 Sum of electronic and thermal Free Energies=         -815.217242
 
XYZ coordinates of optimized structure:
O         -3.250347   -0.844659    0.000000
O         -2.140650    1.594222    0.000000
O         -1.397611    4.113282    0.000000
O          0.776138    3.406559    0.000000
O          0.701859   -4.017907    0.000000
N          0.000000    0.715286    0.000000
C         -1.897678   -0.756278    0.000000
C         -1.353231    0.598094    0.000000
C         -1.074437   -1.860205    0.000000
C         -0.086445    4.289542    0.000000
C          3.149050   -1.209329    0.000000
C          2.644233   -2.533225    0.000000
C          2.281067   -0.116146    0.000000
C          1.266847   -2.758911    0.000000
C          0.887117   -0.353064    0.000000
C          0.349925   -1.669795    0.000000
H         -3.566141    0.081986    0.000000
H         -1.627774    3.126939    0.000000
H         -1.499166   -2.866166    0.000000
H          4.230039   -1.046583    0.000000
H          3.335424   -3.382784    0.000000
H          2.656553    0.911284    0.000000
H          1.414313   -4.673920    0.000000
H          0.368118    1.685572    0.000000
H          0.174832    5.360598    0.000000

(1P-H2, 1Series, CS, NImag = 0, SCF Done = -624.033936408 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000192 0.000450 YES
 RMS Force            0.000049 0.000300 YES
 Maximum Displacement 0.001464 0.001800 YES
 RMS Displacement     0.000279 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.148776 (Hartree/Particle)
 Thermal correction to Energy=                           0.158856
 Thermal correction to Enthalpy=                         0.159800
 Thermal correction to Gibbs Free Energy=                0.113597
 Sum of electronic and zero-point Energies=           -625.854002
 Sum of electronic and thermal Energies=              -625.843922
 Sum of electronic and thermal Enthalpies=            -625.842978
 Sum of electronic and thermal Free Energies=         -625.889181
 
XYZ coordinates of optimized structure:
O         -2.980182   -1.491072   -0.000000
O         -0.986353   -3.288671   -0.000000
O         -0.617529    2.989305    0.000000
N          0.622544   -1.628391    0.000000
C         -1.706402   -1.030098   -0.000000
C         -1.387249    0.306405   -0.000000
C         -0.677170   -2.079474   -0.000000
C          2.748205    1.403415    0.000000
C          2.387958    0.053006    0.000000
C          1.756562    2.411602    0.000000
C          1.018869   -0.292931    0.000000
C          0.403774    2.061362    0.000000
C          0.000000    0.697688    0.000000
H         -2.889665   -2.467659   -0.000000
H         -2.173431    1.064027   -0.000000
H         -0.226625    3.875464    0.000000
H          3.804388    1.685258    0.000000
H          3.151073   -0.731264    0.000000
H          2.047203    3.467493    0.000000
H          1.334486   -2.356928    0.000000

(1P, 1Series, CS, NImag = 0, SCF Done = -622.809669726 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000293 0.000450 YES
 RMS Force            0.000051 0.000300 YES
 Maximum Displacement 0.000595 0.001800 YES
 RMS Displacement     0.000148 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.123472 (Hartree/Particle)
 Thermal correction to Energy=                           0.133463
 Thermal correction to Enthalpy=                         0.134407
 Thermal correction to Gibbs Free Energy=                0.087436
 Sum of electronic and zero-point Energies=           -624.622289
 Sum of electronic and thermal Energies=              -624.612298
 Sum of electronic and thermal Enthalpies=            -624.611354
 Sum of electronic and thermal Free Energies=         -624.658324
 
XYZ coordinates of optimized structure:
O         -3.122622   -1.112765   -0.000000
O         -1.277484   -3.239450   -0.000000
O         -0.268407    3.082573    0.000000
N          0.423107   -1.707020   -0.000000
C         -1.909661   -0.887595   -0.000000
C         -1.354462    0.476115   -0.000000
C         -0.917807   -2.065764   -0.000000
C         -0.000000    0.699754    0.000000
C          2.800806    1.199619    0.000000
C          2.293741   -0.162547    0.000000
C          1.979394    2.295941    0.000000
C          0.939821   -0.411412    0.000000
C          0.519514    2.125762    0.000000
H         -2.050383    1.321462   -0.000000
H          3.886333    1.338742    0.000000
H          3.002183   -0.996704    0.000000
H          2.368577    3.316869    0.000000
H          1.071572   -2.493337    0.000000

(1Q:FA, 1Series, CS, NImag = 0, SCF Done = -811.632119005 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000005 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.159851 (Hartree/Particle)
 Thermal correction to Energy=                           0.173899
 Thermal correction to Enthalpy=                         0.174843
 Thermal correction to Gibbs Free Energy=                0.117417
 Sum of electronic and zero-point Energies=           -813.948040
 Sum of electronic and thermal Energies=              -813.933993
 Sum of electronic and thermal Enthalpies=            -813.933048
 Sum of electronic and thermal Free Energies=         -813.990475
 
XYZ coordinates of optimized structure:
O         -3.019044   -3.111537    0.000000
O         -2.032617    2.509537   -0.000000
O         -0.546156    4.245370   -0.000000
O          3.587194    0.664771   -0.000000
O          1.402481    2.395329   -0.000000
N         -0.000000    0.588168   -0.000000
C         -1.849332   -2.686923    0.000000
C         -1.760046    3.712092   -0.000000
C         -1.558292   -1.243118    0.000000
C         -0.694352   -3.618671    0.000000
C         -0.264536   -0.781636    0.000000
C          2.440594    0.208166   -0.000000
C          2.153485   -1.232130    0.000000
C          1.238647    1.164312   -0.000000
C          0.863619   -1.712705    0.000000
C          0.585125   -3.147481    0.000000
H         -2.538622    4.491563   -0.000000
H         -2.407611   -0.552106    0.000000
H         -0.921066   -4.688421    0.000000
H         -0.800755    1.249465   -0.000000
H          3.012595   -1.911382    0.000000
H          1.440886   -3.830141    0.000000
H          0.150234    3.524662   -0.000000

(1Q-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.848850950 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000000 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000003 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.184549 (Hartree/Particle)
 Thermal correction to Energy=                           0.198754
 Thermal correction to Enthalpy=                         0.199698
 Thermal correction to Gibbs Free Energy=                0.142813
 Sum of electronic and zero-point Energies=           -815.175211
 Sum of electronic and thermal Energies=              -815.161006
 Sum of electronic and thermal Enthalpies=            -815.160062
 Sum of electronic and thermal Free Energies=         -815.216947
 
XYZ coordinates of optimized structure:
O         -3.131463   -3.152425    0.000000
O         -1.976076    2.545099    0.000000
O         -0.400451    4.201373    0.000000
O          3.605114    0.735852    0.000000
O          1.462772    2.357754    0.000000
N          0.000000    0.565674    0.000000
C         -1.859395   -2.620396    0.000000
C         -1.636390    3.732661    0.000000
C         -1.608632   -1.246740    0.000000
C         -0.790315   -3.550753    0.000000
C         -0.268895   -0.795247    0.000000
C          2.369080    0.174061    0.000000
C          2.164017   -1.187989    0.000000
C          1.248119    1.105393    0.000000
C          0.823336   -1.706217    0.000000
C          0.527202   -3.097694    0.000000
H         -3.774721   -2.428193    0.000000
H         -2.425850   -0.516291    0.000000
H         -2.376320    4.549911    0.000000
H         -1.023997   -4.618365    0.000000
H         -0.783981    1.245647    0.000000
H          3.446396    1.701443    0.000000
H          3.021045   -1.867962    0.000000
H          1.352970   -3.815460    0.000000
H          0.276532    3.445853    0.000000

(1Q-H2, 1Series, CS, NImag = 0, SCF Done = -624.033452828 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000189 0.000450 YES
 RMS Force            0.000047 0.000300 YES
 Maximum Displacement 0.001396 0.001800 YES
 RMS Displacement     0.000283 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.148505 (Hartree/Particle)
 Thermal correction to Energy=                           0.158663
 Thermal correction to Enthalpy=                         0.159608
 Thermal correction to Gibbs Free Energy=                0.113207
 Sum of electronic and zero-point Energies=           -625.852755
 Sum of electronic and thermal Energies=              -625.842597
 Sum of electronic and thermal Enthalpies=            -625.841653
 Sum of electronic and thermal Free Energies=         -625.888053
 
XYZ coordinates of optimized structure:
O         -2.886817    2.958694    0.000000
O          3.435739   -0.458936    0.000000
O          2.265858   -2.881354    0.000000
N          1.392244    0.621375    0.000000
C         -2.809016    0.584337    0.000000
C         -2.113772    1.815648    0.000000
C         -2.094924   -0.613780    0.000000
C         -0.715391    1.842743    0.000000
C         -0.674408   -0.626130    0.000000
C          2.188199   -0.503349    0.000000
C          1.469118   -1.783266    0.000000
C          0.096696   -1.844644    0.000000
C          0.000000    0.625076    0.000000
H         -3.901702    0.595997    0.000000
H         -2.630626   -1.567791    0.000000
H         -2.305537    3.733241    0.000000
H         -0.407998   -2.815238    0.000000
H         -0.173696    2.795940    0.000000
H          3.178963   -2.524546    0.000000
H          1.897630    1.505725    0.000000

(1Q, 1Series, CS, NImag = 0, SCF Done = -622.818811866 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000307 0.000450 YES
 RMS Force            0.000049 0.000300 YES
 Maximum Displacement 0.000437 0.001800 YES
 RMS Displacement     0.000144 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.123580 (Hartree/Particle)
 Thermal correction to Energy=                           0.133527
 Thermal correction to Enthalpy=                         0.134472
 Thermal correction to Gibbs Free Energy=                0.087634
 Sum of electronic and zero-point Energies=           -624.629243
 Sum of electronic and thermal Energies=              -624.619296
 Sum of electronic and thermal Enthalpies=            -624.618352
 Sum of electronic and thermal Free Energies=         -624.665190
 
XYZ coordinates of optimized structure:
O         -2.929704    2.775980    0.000000
O          3.488503   -0.197616    0.000000
O          2.311073   -2.753973    0.000000
N          1.392821    0.723451    0.000000
C         -2.860116    0.397221    0.000000
C         -2.235919    1.742892    0.000000
C         -2.092380   -0.729336    0.000000
C         -0.765822    1.806884    0.000000
C         -0.632719   -0.654515    0.000000
C          2.272223   -0.351795    0.000000
C          1.607286   -1.741297    0.000000
C          0.138066   -1.794354    0.000000
C          0.000000    0.666779    0.000000
H         -3.952896    0.357229    0.000000
H         -2.547220   -1.724985    0.000000
H         -0.323020   -2.787893    0.000000
H         -0.310003    2.802360    0.000000
H          1.840710    1.639125    0.000000

(1R:FA, 1Series, CS, NImag = 0, SCF Done = -811.645298872 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000009 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160432 (Hartree/Particle)
 Thermal correction to Energy=                           0.174249
 Thermal correction to Enthalpy=                         0.175193
 Thermal correction to Gibbs Free Energy=                0.118301
 Sum of electronic and zero-point Energies=           -813.961024
 Sum of electronic and thermal Energies=              -813.947208
 Sum of electronic and thermal Enthalpies=            -813.946264
 Sum of electronic and thermal Free Energies=         -814.003156
 
XYZ coordinates of optimized structure:
O         -2.908833    2.582007   -0.000000
O         -0.857062    4.459185    0.000000
O         -0.096267   -3.134445   -0.000000
O          3.004917   -1.668614    0.000000
O          2.416177   -3.875752   -0.000000
N          0.356351   -0.884318   -0.000000
C         -2.324453   -0.266429   -0.000000
C         -1.934045   -1.591353   -0.000000
C         -1.736169    2.206044   -0.000000
C         -1.350970    0.777752   -0.000000
C         -0.585396    3.257076    0.000000
C         -0.533092   -1.954940   -0.000000
C          3.276415   -2.875529    0.000000
C          1.078892    1.425112    0.000000
C          0.810878    2.762227    0.000000
C          0.000000    0.432639    0.000000
H         -3.382557    0.010563   -0.000000
H         -2.658543   -2.408092   -0.000000
H          4.317936   -3.235156    0.000000
H          2.110381    1.055527    0.000000
H          1.607826    3.510900    0.000000
H          1.459975   -3.534900   -0.000000
H          1.366717   -1.143252    0.000000

(1R-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.843358532 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000008 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.184078 (Hartree/Particle)
 Thermal correction to Energy=                           0.198578
 Thermal correction to Enthalpy=                         0.199522
 Thermal correction to Gibbs Free Energy=                0.142055
 Sum of electronic and zero-point Energies=           -815.168421
 Sum of electronic and thermal Energies=              -815.153921
 Sum of electronic and thermal Enthalpies=            -815.152977
 Sum of electronic and thermal Free Energies=         -815.210445
 
XYZ coordinates of optimized structure:
O         -3.500696    1.586601   -0.000000
O         -2.212800    3.965980    0.000000
O          3.485603   -0.926269    0.000000
O          3.396880   -3.210301    0.000000
O          0.803235   -3.084422   -0.000000
N          0.683481   -0.792877   -0.000000
C         -2.127889    1.616751   -0.000000
C         -2.086256   -0.889993   -0.000000
C         -1.422991    2.826350    0.000000
C         -1.422105    0.388227   -0.000000
C         -1.355212   -2.053170   -0.000000
C         -0.012522    2.838409    0.000000
C          4.014214   -2.043448    0.000000
C          0.705790    1.636829    0.000000
C          0.101964   -2.033824   -0.000000
C          0.000000    0.413936    0.000000
H         -3.808437    2.508579   -0.000000
H         -3.179119   -0.917900   -0.000000
H         -1.832487   -3.035284   -0.000000
H         -1.645142    4.749397    0.000000
H          5.110285   -2.166499    0.000000
H          2.382846   -3.092087   -0.000000
H          1.799353    1.636258    0.000000
H          1.720339   -0.780795    0.000000
H          0.520267    3.795358    0.000000

(1R-H2, 1Series, CS, NImag = 0, SCF Done = -624.026932774 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000150 0.000450 YES
 RMS Force            0.000033 0.000300 YES
 Maximum Displacement 0.000864 0.001800 YES
 RMS Displacement     0.000161 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.147975 (Hartree/Particle)
 Thermal correction to Energy=                           0.158494
 Thermal correction to Enthalpy=                         0.159438
 Thermal correction to Gibbs Free Energy=                0.112323
 Sum of electronic and zero-point Energies=           -625.844978
 Sum of electronic and thermal Energies=              -625.834460
 Sum of electronic and thermal Enthalpies=            -625.833516
 Sum of electronic and thermal Free Energies=         -625.880631
 
XYZ coordinates of optimized structure:
O         -3.647269    0.125434    0.000000
O         -1.792960    2.090539    0.000000
O          4.004255   -0.499886    0.000000
N          1.793863   -1.110168    0.000000
C         -2.317237   -0.269620    0.000000
C         -1.884402   -1.609097    0.000000
C         -1.387221    0.778702    0.000000
C         -0.514567   -1.908750    0.000000
C          2.811760   -0.157887    0.000000
C          2.334685    1.230347    0.000000
C          0.999807    1.541258    0.000000
C          0.426592   -0.858387    0.000000
C          0.000000    0.497802    0.000000
H         -4.214409   -0.658384    0.000000
H         -2.765049    2.090629    0.000000
H         -2.622063   -2.418604    0.000000
H         -0.179465   -2.949939    0.000000
H          3.105907    2.004056    0.000000
H          2.119325   -2.075053    0.000000
H          0.670007    2.583566    0.000000

(1R, 1Series, CS, NImag = 0, SCF Done = -622.826586336 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000136 0.000450 YES
 RMS Force            0.000034 0.000300 YES
 Maximum Displacement 0.000619 0.001800 YES
 RMS Displacement     0.000120 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124187 (Hartree/Particle)
 Thermal correction to Energy=                           0.134035
 Thermal correction to Enthalpy=                         0.134979
 Thermal correction to Gibbs Free Energy=                0.088290
 Sum of electronic and zero-point Energies=           -624.636781
 Sum of electronic and thermal Energies=              -624.626933
 Sum of electronic and thermal Enthalpies=            -624.625989
 Sum of electronic and thermal Free Energies=         -624.672678
 
XYZ coordinates of optimized structure:
O         -3.697367    0.227119    0.000000
O         -1.742346    2.204367    0.000000
O          3.871468   -0.810095    0.000000
N          1.605267   -1.175976    0.000000
C         -2.506286   -0.088734    0.000000
C         -2.066959   -1.504044    0.000000
C         -1.409190    1.017652    0.000000
C         -0.740522   -1.818784    0.000000
C          2.736193   -0.321852    0.000000
C          2.390398    1.095459    0.000000
C          1.080917    1.520906    0.000000
C          0.295173   -0.782023    0.000000
C          0.000000    0.578791    0.000000
H         -2.844491   -2.272826    0.000000
H         -0.420525   -2.866971    0.000000
H          3.225388    1.799501    0.000000
H          1.836356   -2.169593    0.000000
H          0.834016    2.586372    0.000000

(1S:FA, 1Series, CS, NImag = 0, SCF Done = -811.653593371 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000006 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.160347 (Hartree/Particle)
 Thermal correction to Energy=                           0.174286
 Thermal correction to Enthalpy=                         0.175230
 Thermal correction to Gibbs Free Energy=                0.117890
 Sum of electronic and zero-point Energies=           -813.969602
 Sum of electronic and thermal Energies=              -813.955663
 Sum of electronic and thermal Enthalpies=            -813.954719
 Sum of electronic and thermal Free Energies=         -814.012059
 
XYZ coordinates of optimized structure:
O         -2.423583   -0.647762    0.000000
O         -2.170419    2.471896    0.000000
O         -0.859168    4.341505    0.000000
O          2.074366   -3.636078    0.000000
O          1.169377    2.653291    0.000000
N          0.000000    0.663105    0.000000
C         -2.017383    3.694201    0.000000
C         -1.438000   -2.820919    0.000000
C         -1.395752   -1.337653    0.000000
C         -0.298856   -3.565570    0.000000
C         -0.045724   -0.699250    0.000000
C          2.403825    0.610954    0.000000
C          2.376982   -0.767952    0.000000
C          1.182988    1.400111    0.000000
C          1.123713   -1.453431    0.000000
C          1.051150   -2.936468    0.000000
H         -2.869126    4.394425    0.000000
H         -2.433775   -3.273764    0.000000
H         -0.890939    1.207473    0.000000
H         -0.319262   -4.659550    0.000000
H         -0.110163    3.669473    0.000000
H          3.342386    1.169418    0.000000
H          3.298637   -1.356167    0.000000

(1S-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.838227379 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000063 0.000450 YES
 RMS Force            0.000016 0.000300 YES
 Maximum Displacement 0.000870 0.001800 YES
 RMS Displacement     0.000192 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.183913 (Hartree/Particle)
 Thermal correction to Energy=                           0.198532
 Thermal correction to Enthalpy=                         0.199476
 Thermal correction to Gibbs Free Energy=                0.141487
 Sum of electronic and zero-point Energies=           -815.163805
 Sum of electronic and thermal Energies=              -815.149185
 Sum of electronic and thermal Enthalpies=            -815.148241
 Sum of electronic and thermal Free Energies=         -815.206231
 
XYZ coordinates of optimized structure:
O         -2.452633   -0.431034    0.000000
O         -2.136909    2.609637    0.000000
O         -0.704743    4.388807    0.000000
O          2.133385   -3.611813    0.000000
O          1.233207    2.639290    0.000000
N          0.000000    0.693970    0.000000
C         -1.901283    3.819263    0.000000
C         -1.480737   -2.690000    0.000000
C         -1.384536   -1.297475    0.000000
C         -0.313199   -3.494623    0.000000
C         -0.105341   -0.686769    0.000000
C          2.400013    0.562909    0.000000
C          2.341242   -0.808758    0.000000
C          1.194053    1.381443    0.000000
C          1.069386   -1.482949    0.000000
C          0.947673   -2.899999    0.000000
H         -3.276931   -0.938779    0.000000
H         -2.705069    4.575271    0.000000
H         -2.467006   -3.165539    0.000000
H         -0.860958    1.272369    0.000000
H         -0.410055   -4.585201    0.000000
H          3.350530    1.100430    0.000000
H          3.255837   -1.406973    0.000000
H          1.922691   -4.556743    0.000000
H          0.008884    3.670041    0.000000

(1S-H2, 1Series, CS, NImag = 0, SCF Done = -624.025982066 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000126 0.000450 YES
 RMS Force            0.000032 0.000300 YES
 Maximum Displacement 0.000767 0.001800 YES
 RMS Displacement     0.000161 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.147934 (Hartree/Particle)
 Thermal correction to Energy=                           0.158438
 Thermal correction to Enthalpy=                         0.159383
 Thermal correction to Gibbs Free Energy=                0.112359
 Sum of electronic and zero-point Energies=           -625.844539
 Sum of electronic and thermal Energies=              -625.834034
 Sum of electronic and thermal Enthalpies=            -625.833090
 Sum of electronic and thermal Free Energies=         -625.880114
 
XYZ coordinates of optimized structure:
O         -1.605494   -2.746784    0.000000
O         -0.819243    2.780591    0.000000
O          3.568379    0.902201    0.000000
N          1.280497    1.084542    0.000000
C         -2.598569   -0.508979    0.000000
C         -2.406553    0.895277    0.000000
C         -1.498336   -1.368132    0.000000
C         -1.117687    1.430177    0.000000
C         -0.178228   -0.842746    0.000000
C          2.463038    0.341624    0.000000
C          2.255330   -1.111489    0.000000
C          1.003809   -1.673109    0.000000
C          0.000000    0.562834    0.000000
H         -3.615665   -0.913895    0.000000
H         -3.274900    1.562265    0.000000
H         -2.545123   -2.980451    0.000000
H         -1.644759    3.286220    0.000000
H          3.159179   -1.725224    0.000000
H          1.390646    2.097734    0.000000
H          0.881180   -2.759240    0.000000

(1S, 1Series, CS, NImag = 0, SCF Done = -622.841893148 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000150 0.000450 YES
 RMS Force            0.000031 0.000300 YES
 Maximum Displacement 0.000974 0.001800 YES
 RMS Displacement     0.000207 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.124541 (Hartree/Particle)
 Thermal correction to Energy=                           0.134272
 Thermal correction to Enthalpy=                         0.135216
 Thermal correction to Gibbs Free Energy=                0.089054
 Sum of electronic and zero-point Energies=           -624.651794
 Sum of electronic and thermal Energies=              -624.642063
 Sum of electronic and thermal Enthalpies=            -624.641119
 Sum of electronic and thermal Free Energies=         -624.687280
 
XYZ coordinates of optimized structure:
O         -1.730125   -2.646762    0.000000
O         -0.958629    2.698230    0.000000
O          3.542080    0.941076    0.000000
N          1.244717    1.077007    0.000000
C         -2.682549   -0.472457    0.000000
C         -2.508714    0.877655    0.000000
C         -1.530804   -1.422640    0.000000
C         -1.151652    1.472783    0.000000
C         -0.164752   -0.851982    0.000000
C          2.456409    0.351857    0.000000
C          2.260401   -1.099669    0.000000
C          1.008675   -1.675938    0.000000
C          0.000000    0.527372    0.000000
H         -3.677202   -0.928578    0.000000
H         -3.349103    1.577768    0.000000
H          3.169180   -1.706249    0.000000
H          1.310399    2.098210    0.000000
H          0.885018   -2.762446    0.000000

(1T:FA, 1Series, CS, NImag = 0, SCF Done = -811.627375170 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000120 0.000450 YES
 RMS Force            0.000017 0.000300 YES
 Maximum Displacement 0.001776 0.001800 YES
 RMS Displacement     0.000362 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.159761 (Hartree/Particle)
 Thermal correction to Energy=                           0.173871
 Thermal correction to Enthalpy=                         0.174815
 Thermal correction to Gibbs Free Energy=                0.117001
 Sum of electronic and zero-point Energies=           -813.941038
 Sum of electronic and thermal Energies=              -813.926929
 Sum of electronic and thermal Enthalpies=            -813.925984
 Sum of electronic and thermal Free Energies=         -813.983799
 
XYZ coordinates of optimized structure:
O         -2.685814    2.853537    0.000000
O         -1.840412   -2.798295    0.000000
O         -0.472458    4.551307    0.000000
O         -0.390358   -4.563429    0.000000
O          1.597388   -2.756656    0.000000
N          0.239935   -0.917795    0.000000
C         -1.594415   -4.005817    0.000000
C         -1.546610    2.374232    0.000000
C         -1.287251    0.934732    0.000000
C         -0.315515    3.326551    0.000000
C          2.651103   -0.621829    0.000000
C          2.503145    0.732487    0.000000
C          1.475338   -1.513417    0.000000
C          1.179985    1.344222    0.000000
C          1.024397    2.710551    0.000000
C          0.000000    0.452588    0.000000
H         -2.388487   -4.769607    0.000000
H         -2.144340    0.253918    0.000000
H         -0.569649   -1.565963    0.000000
H          3.628818   -1.107720    0.000000
H          3.376560    1.392265    0.000000
H          1.892112    3.378315    0.000000
H          0.317615   -3.854150    0.000000

(1T-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.843932006 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000071 0.000450 YES
 RMS Force            0.000019 0.000300 YES
 Maximum Displacement 0.001271 0.001800 YES
 RMS Displacement     0.000313 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.184035 (Hartree/Particle)
 Thermal correction to Energy=                           0.198448
 Thermal correction to Enthalpy=                         0.199393
 Thermal correction to Gibbs Free Energy=                0.142073
 Sum of electronic and zero-point Energies=           -815.168959
 Sum of electronic and thermal Energies=              -815.154546
 Sum of electronic and thermal Enthalpies=            -815.153602
 Sum of electronic and thermal Free Energies=         -815.210922
 
XYZ coordinates of optimized structure:
O         -2.213399   -2.442424    0.000000
O         -0.679194   -4.537577    0.000000
O          3.240450    2.109461    0.000000
O          1.611390    4.238537    0.000000
O          1.148871   -3.165531    0.000000
N         -0.506663   -0.906845    0.000000
C         -2.767237   -0.114969    0.000000
C         -2.314217    1.184209    0.000000
C         -1.839686   -1.235107    0.000000
C         -0.906734    1.477246    0.000000
C         -0.386768    2.800834    0.000000
C          1.887464    1.898284    0.000000
C          1.397473    0.593908    0.000000
C          0.989797    3.002491    0.000000
C          0.615752   -4.280496    0.000000
C          0.000000    0.382030    0.000000
H         -3.831981   -0.356726    0.000000
H         -3.029216    2.014153    0.000000
H         -1.226056   -3.675657    0.000000
H         -1.074495    3.653812    0.000000
H          3.387239    3.070154    0.000000
H          2.094991   -0.248825    0.000000
H          1.211997   -5.208340    0.000000
H          0.940487    4.936163    0.000000
H          0.153668   -1.707121    0.000000

(1T-H2, 1Series, CS, NImag = 0, SCF Done = -624.027770709 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000165 0.000450 YES
 RMS Force            0.000035 0.000300 YES
 Maximum Displacement 0.000795 0.001800 YES
 RMS Displacement     0.000203 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.147909 (Hartree/Particle)
 Thermal correction to Energy=                           0.158362
 Thermal correction to Enthalpy=                         0.159306
 Thermal correction to Gibbs Free Energy=                0.112315
 Sum of electronic and zero-point Energies=           -625.845708
 Sum of electronic and thermal Energies=              -625.835255
 Sum of electronic and thermal Enthalpies=            -625.834311
 Sum of electronic and thermal Free Energies=         -625.881302
 
XYZ coordinates of optimized structure:
O         -2.574827    3.181328    0.000000
O          3.439069   -0.622070    0.000000
O          2.097752   -2.950180    0.000000
N         -0.684717    1.881480    0.000000
C         -2.822935    0.789287    0.000000
C         -2.193967   -0.430291    0.000000
C         -2.070921    2.047295    0.000000
C         -0.754819   -0.529938    0.000000
C         -0.068307   -1.773478    0.000000
C          2.068752   -0.593321    0.000000
C          1.411371    0.637212    0.000000
C          1.323800   -1.801758    0.000000
C          0.000000    0.673625    0.000000
H         -3.911718    0.877251    0.000000
H         -2.785526   -1.352459    0.000000
H         -0.642464   -2.706834    0.000000
H         -0.157133    2.752644    0.000000
H          3.711530   -1.555128    0.000000
H          2.004781    1.556251    0.000000
H          1.519756   -3.726508    0.000000

(1T, 1Series, CS, NImag = 0, SCF Done = -622.814043408 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000180 0.000450 YES
 RMS Force            0.000042 0.000300 YES
 Maximum Displacement 0.000527 0.001800 YES
 RMS Displacement     0.000144 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.123494 (Hartree/Particle)
 Thermal correction to Energy=                           0.133496
 Thermal correction to Enthalpy=                         0.134440
 Thermal correction to Gibbs Free Energy=                0.087326
 Sum of electronic and zero-point Energies=           -624.622745
 Sum of electronic and thermal Energies=              -624.612744
 Sum of electronic and thermal Enthalpies=            -624.611800
 Sum of electronic and thermal Free Energies=         -624.658913
 
XYZ coordinates of optimized structure:
O         -3.013600    2.607596    0.000000
O          3.535325   -0.048167    0.000000
O          2.488103   -2.635680    0.000000
N         -0.913768    1.703594    0.000000
C         -2.841387    0.220629    0.000000
C         -2.305261    1.598527    0.000000
C         -2.015188   -0.862197    0.000000
C         -0.565184   -0.710520    0.000000
C          2.310514   -0.215103    0.000000
C          1.732756   -1.659276    0.000000
C          1.354961    0.890324    0.000000
C          0.265267   -1.805918    0.000000
C          0.000000    0.658082    0.000000
H         -3.929664    0.129204    0.000000
H         -2.423407   -1.877910    0.000000
H         -0.562524    2.659879    0.000000
H         -0.142277   -2.822168    0.000000
H          1.756755    1.908556    0.000000

(1U:FA, 1Series, CS, NImag = 0, SCF Done = -811.632351282 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000012 0.001800 YES
 RMS Displacement     0.000003 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.159818 (Hartree/Particle)
 Thermal correction to Energy=                           0.173826
 Thermal correction to Enthalpy=                         0.174771
 Thermal correction to Gibbs Free Energy=                0.117084
 Sum of electronic and zero-point Energies=           -813.955213
 Sum of electronic and thermal Energies=              -813.941205
 Sum of electronic and thermal Enthalpies=            -813.940260
 Sum of electronic and thermal Free Energies=         -813.997947
 
XYZ coordinates of optimized structure:
O         -0.321571    3.012484    0.000000
O          2.687268    1.551302    0.000000
O          2.199945    3.782432    0.000000
O          1.730968   -1.452008    0.000000
O          0.747199   -4.063112    0.000000
N          0.000000    0.724138    0.000000
C         -2.733279    0.297875    0.000000
C         -2.335604   -2.203862    0.000000
C         -2.235758    1.587076    0.000000
C         -1.844966   -0.821461    0.000000
C         -1.508681   -3.289310    0.000000
C         -0.808768    1.855846    0.000000
C         -0.473587   -0.556543    0.000000
C         -0.042822   -3.117667    0.000000
C          3.018000    2.738155    0.000000
C          0.518960   -1.663648    0.000000
H         -3.814857    0.128317    0.000000
H         -3.421690   -2.345772    0.000000
H         -2.895892    2.457249    0.000000
H         -1.893858   -4.312385    0.000000
H          4.074309    3.054039    0.000000
H          1.248343    3.452843    0.000000
H          1.032204    0.889194    0.000000

(1U-H2:FA, 1Series, CS, NImag = 0, SCF Done = -812.841053663 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000001 0.000450 YES
 RMS Force            0.000000 0.000300 YES
 Maximum Displacement 0.000009 0.001800 YES
 RMS Displacement     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.183749 (Hartree/Particle)
 Thermal correction to Energy=                           0.198404
 Thermal correction to Enthalpy=                         0.199349
 Thermal correction to Gibbs Free Energy=                0.141285
 Sum of electronic and zero-point Energies=           -815.167013
 Sum of electronic and thermal Energies=              -815.152358
 Sum of electronic and thermal Enthalpies=            -815.151413
 Sum of electronic and thermal Free Energies=         -815.209477
 
XYZ coordinates of optimized structure:
O         -2.334643   -1.970379   -0.000000
O         -1.051018   -4.244723   -0.000000
O          3.326759    2.253325    0.000000
O          2.181458   -0.209081    0.000000
O          0.873473   -3.014127    0.000000
N         -0.540301   -0.527488   -0.000000
C         -2.771815    0.371059   -0.000000
C         -2.271031    1.649599   -0.000000
C         -1.892588   -0.791843   -0.000000
C         -0.851115    1.886949   -0.000000
C         -0.280905    3.186578   -0.000000
C          1.941702    2.207263    0.000000
C          1.402536    0.913907    0.000000
C          1.107263    3.345438    0.000000
C          0.264651   -4.085597    0.000000
C          0.000000    0.747982   -0.000000
H         -3.844658    0.168039   -0.000000
H         -2.950131    2.508879   -0.000000
H         -1.499771   -3.336678   -0.000000
H         -0.938147    4.060446   -0.000000
H          3.614974    3.177129    0.000000
H          3.111556    0.072690    0.000000
H          1.554175    4.345183    0.000000
H          0.786090   -5.058037    0.000000
H          0.087604   -1.353363    0.000000

(1U-H2, 1Series, CS, NImag = 0, SCF Done = -624.029136789 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000115 0.000450 YES
 RMS Force            0.000029 0.000300 YES
 Maximum Displacement 0.000584 0.001800 YES
 RMS Displacement     0.000146 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.147879 (Hartree/Particle)
 Thermal correction to Energy=                           0.158400
 Thermal correction to Enthalpy=                         0.159345
 Thermal correction to Gibbs Free Energy=                0.112276
 Sum of electronic and zero-point Energies=           -625.847570
 Sum of electronic and thermal Energies=              -625.837049
 Sum of electronic and thermal Enthalpies=            -625.836105
 Sum of electronic and thermal Free Energies=         -625.883174
 
XYZ coordinates of optimized structure:
O         -2.232763    3.035106    0.000000
O          3.289052   -1.351744    0.000000
O          2.203730    1.141713    0.000000
N         -0.509771    1.518925    0.000000
C         -2.768383    0.692098    0.000000
C         -2.299715   -0.597035    0.000000
C         -1.866644    1.851024    0.000000
C         -0.882705   -0.878732    0.000000
C         -0.344700   -2.190508    0.000000
C          1.904727   -1.273126    0.000000
C          1.395142    0.031263    0.000000
C          1.040349   -2.387879    0.000000
C          0.000000    0.232958    0.000000
H         -3.837501    0.916602    0.000000
H         -3.001484   -1.438169    0.000000
H         -1.023123   -3.048164    0.000000
H          3.555056   -2.282284    0.000000
H          3.125804    0.834721    0.000000
H          1.459884   -3.399351    0.000000
H          0.141190    2.303192    0.000000

(1U, 1Series, CS, NImag = 0, SCF Done = -622.820584420 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000214 0.000450 YES
 RMS Force            0.000042 0.000300 YES
 Maximum Displacement 0.000849 0.001800 YES
 RMS Displacement     0.000188 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.123978 (Hartree/Particle)
 Thermal correction to Energy=                           0.133804
 Thermal correction to Enthalpy=                         0.134748
 Thermal correction to Gibbs Free Energy=                0.088226
 Sum of electronic and zero-point Energies=           -624.637162
 Sum of electronic and thermal Energies=              -624.627336
 Sum of electronic and thermal Enthalpies=            -624.626392
 Sum of electronic and thermal Free Energies=         -624.672914
 
XYZ coordinates of optimized structure:
O         -2.702189    2.604702    0.000000
O          3.521508   -0.891020    0.000000
O          2.039466    1.480795    0.000000
N         -0.723743    1.423382    0.000000
C         -2.780106    0.197286    0.000000
C         -2.129848    1.508653    0.000000
C         -2.065724   -0.984180    0.000000
C         -0.631820   -0.975579    0.000000
C         -0.000000    0.266943    0.000000
C          2.290173   -0.945324    0.000000
C          1.531911   -2.210843    0.000000
C          1.476349    0.383416    0.000000
C          0.165906   -2.205359    0.000000
H         -3.872857    0.202198    0.000000
H         -2.596355   -1.941994    0.000000
H         -0.380696   -3.154585    0.000000
H         -0.203304    2.304519    0.000000
H          2.108089   -3.139705    0.000000

(FA, 1Series, CS, NImag = 0, SCF Done = -188.794751366 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000309 0.000450 YES
 RMS Force            0.000107 0.000300 YES
 Maximum Displacement 0.000530 0.001800 YES
 RMS Displacement     0.000280 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.033675 (Hartree/Particle)
 Thermal correction to Energy=                           0.036856
 Thermal correction to Enthalpy=                         0.037800
 Thermal correction to Gibbs Free Energy=                0.009562
 Sum of electronic and zero-point Energies=           -189.292998
 Sum of electronic and thermal Energies=              -189.289817
 Sum of electronic and thermal Enthalpies=            -189.288873
 Sum of electronic and thermal Free Energies=         -189.317110
 
XYZ coordinates of optimized structure:
O         -1.044071   -0.443415    0.000000
O          1.173670    0.108914   -0.000000
C          0.000000    0.425556   -0.000000
H         -0.656152   -1.337942    0.000000
H         -0.380641    1.460610   -0.000000

(H2, 1Series, D*H, NImag = 0, SCF Done = -1.12879427717 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000048 0.000450 YES
 RMS Force            0.000048 0.000300 YES
 Maximum Displacement 0.000063 0.001800 YES
 RMS Displacement     0.000090 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.010171 (Hartree/Particle)
 Thermal correction to Energy=                           0.012532
 Thermal correction to Enthalpy=                         0.013476
 Thermal correction to Gibbs Free Energy=        -0.001347
 Sum of electronic and zero-point Energies=             -1.146045
 Sum of electronic and thermal Energies=                -1.143685
 Sum of electronic and thermal Enthalpies=              -1.142741
 Sum of electronic and thermal Free Energies=           -1.157563
 
XYZ coordinates of optimized structure:
H          0.000000    0.000000   -0.377432
H          0.000000    0.000000    0.377432

