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

(1 (Cs), publication, C1, NImag = 0, SCF Done = -338.775197331 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000184 0.000450 YES
 RMS Force            0.000043 0.000300 YES
 Maximum Displacement 0.000677 0.001800 YES
 RMS Displacement     0.000193 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.103436 (Hartree/Particle)
 Thermal correction to Energy=                           0.110027
 Thermal correction to Enthalpy=                         0.110971
 Thermal correction to Gibbs Free Energy=                0.072750
 Sum of electronic and zero-point Energies=           -339.765162
 Sum of electronic and thermal Energies=              -339.758571
 Sum of electronic and thermal Enthalpies=            -339.757627
 Sum of electronic and thermal Free Energies=         -339.795848
 
XYZ coordinates of optimized structure:
O          0.694002    1.888162    0.000000
N         -1.345305    0.677804    0.000000
N          0.518001   -0.473465    0.000000
C         -1.704860   -0.668882    0.000000
C         -0.535142   -1.387097    0.000000
C          1.938162   -0.781898    0.000000
C          0.039219    0.836435    0.000000
H         -2.736610   -1.005898    0.000000
H         -1.969381    1.473838    0.000000
H         -0.373533   -2.461391    0.000000
H          2.474043    0.176585   -0.000001
H          2.210157   -1.355076    0.899257
H          2.210156   -1.355077   -0.899257

(1 (C1), publication, C1, NImag = 0, SCF Done = -338.775195709 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000013 0.000450 YES
 RMS Force            0.000004 0.000300 YES
 Maximum Displacement 0.000216 0.001800 YES
 RMS Displacement     0.000070 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.103434 (Hartree/Particle)
 Thermal correction to Energy=                           0.110024
 Thermal correction to Enthalpy=                         0.110969
 Thermal correction to Gibbs Free Energy=                0.072752
 Sum of electronic and zero-point Energies=           -339.765165
 Sum of electronic and thermal Energies=              -339.758574
 Sum of electronic and thermal Enthalpies=            -339.757630
 Sum of electronic and thermal Free Energies=         -339.795847
 
XYZ coordinates of optimized structure:
O          0.695060    1.887884    0.000002
N         -1.344809    0.678560    0.000006
N          0.517704   -0.473740   -0.000068
C         -1.705284   -0.668049    0.000054
C         -0.536079   -1.386965   -0.000033
C          1.937742   -0.782839    0.000039
C          0.039852    0.836394   -0.000035
H         -2.737207   -1.004710   -0.000090
H         -1.968156    1.475109    0.000126
H         -0.375385   -2.461452    0.000049
H          2.473995    0.175422    0.000102
H          2.209380   -1.356186   -0.899220
H          2.209251   -1.356247    0.899298

(1 dimer (C2h), publication, C2H, NImag = 0, SCF Done = -677.572080486 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000134 0.000450 YES
 RMS Force            0.000029 0.000300 YES
 Maximum Displacement 0.000971 0.001800 YES
 RMS Displacement     0.000323 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.208970 (Hartree/Particle)
 Thermal correction to Energy=                           0.223252
 Thermal correction to Enthalpy=                         0.224196
 Thermal correction to Gibbs Free Energy=                0.165860
 Sum of electronic and zero-point Energies=           -679.564803
 Sum of electronic and thermal Energies=              -679.550521
 Sum of electronic and thermal Enthalpies=            -679.549577
 Sum of electronic and thermal Free Energies=         -679.607913
 
XYZ coordinates of optimized structure:
O         -1.359352    1.297579    0.000000
O          1.359352   -1.297579    0.000000
N         -1.014040   -1.421247    0.000000
N         -0.114378    3.303469    0.000000
N          1.014040    1.421247    0.000000
N          0.114378   -3.303469    0.000000
C         -1.942187   -2.454169    0.000000
C         -1.239726   -3.636552    0.000000
C         -1.239726    4.223883    0.000000
C         -0.265931    1.927137    0.000000
C          1.942187    2.454169    0.000000
C          1.239726   -4.223883    0.000000
C          1.239726    3.636552    0.000000
C          0.265931   -1.927137    0.000000
H         -3.012913   -2.274644    0.000000
H         -2.153739    3.616099    0.000000
H         -1.585284   -4.666334    0.000000
H         -1.218186    4.857711   -0.899103
H         -1.218186    4.857711    0.899103
H         -1.209171   -0.395446    0.000000
H          3.012913    2.274644    0.000000
H          2.153739   -3.616099    0.000000
H          1.585284    4.666334    0.000000
H          1.218186   -4.857711   -0.899103
H          1.218186   -4.857711    0.899103
H          1.209171    0.395446    0.000000

(1 dimer (C2), publication, C2, NImag = 0, SCF Done = -677.572073698 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000006 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000679 0.001800 YES
 RMS Displacement     0.000181 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.208965 (Hartree/Particle)
 Thermal correction to Energy=                           0.223248
 Thermal correction to Enthalpy=                         0.224192
 Thermal correction to Gibbs Free Energy=                0.165843
 Sum of electronic and zero-point Energies=           -679.564808
 Sum of electronic and thermal Energies=              -679.550526
 Sum of electronic and thermal Enthalpies=            -679.549581
 Sum of electronic and thermal Free Energies=         -679.607931
 
XYZ coordinates of optimized structure:
O         -1.185010    1.457943    0.000099
O          1.185010   -1.457943    0.000099
N         -1.185010   -1.281944   -0.000174
N         -0.302463   -3.291250    0.000042
N          1.185010    1.281944   -0.000174
N          0.302463    3.291250    0.000042
C         -2.235788   -2.189840   -0.000200
C         -1.687767   -3.451213   -0.000082
C         -0.697695    4.345981    0.000242
C         -0.021150    1.944823   -0.000002
C          2.235788    2.189840   -0.000200
C          1.687767    3.451213   -0.000082
C          0.697695   -4.345981    0.000242
C          0.021150   -1.944823   -0.000002
H         -3.275360   -1.876801   -0.000335
H         -2.159864   -4.429482   -0.000077
H         -1.681259    3.858649    0.000383
H         -1.249504   -0.239584   -0.000083
H         -0.596916    4.972267   -0.898799
H         -0.596617    4.972201    0.899296
H          3.275360    1.876801   -0.000335
H          2.159864    4.429482   -0.000077
H          1.681259   -3.858649    0.000383
H          1.249504    0.239584   -0.000083
H          0.596916   -4.972267   -0.898799
H          0.596617   -4.972201    0.899296

(1 dimer (Ci), publication, CI, NImag = 0, SCF Done = -677.572069027 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     0.000003 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.208965 (Hartree/Particle)
 Thermal correction to Energy=                           0.223247
 Thermal correction to Enthalpy=                         0.224191
 Thermal correction to Gibbs Free Energy=                0.165194
 Sum of electronic and zero-point Energies=           -679.564808
 Sum of electronic and thermal Energies=              -679.550526
 Sum of electronic and thermal Enthalpies=            -679.549582
 Sum of electronic and thermal Free Energies=         -679.608579
 
XYZ coordinates of optimized structure:
O         -0.873407    1.662411   -0.058490
O          0.873407   -1.662411    0.058490
N         -3.144349    1.017443   -0.037355
N         -1.644958   -0.584058    0.019383
N          3.144349   -1.017443    0.037355
N          1.644958    0.584058   -0.019383
C         -3.836925   -0.192203    0.004410
C         -3.719989    2.351314   -0.084212
C         -2.893295   -1.192055    0.039838
C         -1.779279    0.784836   -0.028430
C          3.836925    0.192203   -0.004410
C          3.719989   -2.351314    0.084212
C          2.893295    1.192055   -0.039838
C          1.779279   -0.784836    0.028430
H         -4.922060   -0.240902    0.005460
H         -4.335922    2.536383    0.808562
H         -4.334847    2.473722   -0.988443
H         -3.014922   -2.270250    0.077362
H         -2.884704    3.063077   -0.108531
H         -0.712220   -1.053545    0.036311
H          4.922060    0.240902   -0.005460
H          4.335922   -2.536383   -0.808562
H          4.334847   -2.473722    0.988443
H          3.014922    2.270250   -0.077362
H          2.884704   -3.063077    0.108531
H          0.712220    1.053545   -0.036311

(2, publication, C1, NImag = 0, SCF Done = -339.958459349 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=                                  0.128174 (Hartree/Particle)
 Thermal correction to Energy=                           0.134835
 Thermal correction to Enthalpy=                         0.135779
 Thermal correction to Gibbs Free Energy=                0.097731
 Sum of electronic and zero-point Energies=           -340.939769
 Sum of electronic and thermal Energies=              -340.933109
 Sum of electronic and thermal Enthalpies=            -340.932165
 Sum of electronic and thermal Free Energies=         -340.970212
 
XYZ coordinates of optimized structure:
O         -0.940081    1.812856   -0.020576
N         -0.525086   -0.485962   -0.241075
N          1.201471    0.876567    0.223512
C         -1.887200   -0.911681    0.039557
C         -0.177942    0.847707   -0.017282
C          1.789893   -0.413810   -0.143952
C          0.597223   -1.346047    0.125597
H         -2.561851   -0.082371   -0.209612
H         -2.137742   -1.786832   -0.578034
H         -2.016152   -1.174851    1.106771
H          2.662199   -0.653887    0.479418
H          2.074407   -0.453025   -1.210865
H          1.664115    1.742745   -0.034620
H          0.620465   -2.259844   -0.486433
H          0.548677   -1.626031    1.197404

(2 dimer (C2), publication, C2, NImag = 0, SCF Done = -679.933400176 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 0.000014 0.001800 YES
 RMS Displacement     0.000006 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.258039 (Hartree/Particle)
 Thermal correction to Energy=                           0.272888
 Thermal correction to Enthalpy=                         0.273832
 Thermal correction to Gibbs Free Energy=                0.214787
 Sum of electronic and zero-point Energies=           -681.905118
 Sum of electronic and thermal Energies=              -681.890269
 Sum of electronic and thermal Enthalpies=            -681.889325
 Sum of electronic and thermal Free Energies=         -681.948371
 
XYZ coordinates of optimized structure:
O         -1.157584   -1.476963   -0.031750
O          1.157584    1.476963   -0.031750
N         -1.157584    1.351488    0.322040
N         -0.267048    3.311647   -0.316075
N          1.157584   -1.351488    0.322040
N          0.267048   -3.311647   -0.316075
C         -2.290516    2.221710    0.010534
C         -1.630815    3.606518    0.124206
C         -0.774669   -4.310943   -0.138795
C         -0.019145   -1.981342   -0.008816
C          2.290516   -2.221710    0.010534
C          1.630815   -3.606518    0.124206
C          0.774669    4.310943   -0.138795
C          0.019145    1.981342   -0.008816
H         -3.113954    2.084742    0.724739
H         -2.663407    2.051014   -1.015595
H         -2.104490    4.365515   -0.515630
H         -1.734886   -3.860916   -0.421388
H         -1.633071    3.961375    1.174995
H         -1.209959    0.326029    0.216727
H         -0.830872   -4.653943    0.912409
H         -0.571659   -5.176288   -0.786788
H          3.113954   -2.084742    0.724739
H          2.663407   -2.051014   -1.015595
H          2.104490   -4.365515   -0.515630
H          1.734886    3.860916   -0.421388
H          1.633071   -3.961375    1.174995
H          1.209959   -0.326029    0.216727
H          0.830872    4.653943    0.912409
H          0.571659    5.176288   -0.786788

(2 dimer (Ci), publication, CI, NImag = 0, SCF Done = -679.933254213 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 0.000002 0.001800 YES
 RMS Displacement     0.000001 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.257961 (Hartree/Particle)
 Thermal correction to Energy=                           0.272838
 Thermal correction to Enthalpy=                         0.273782
 Thermal correction to Gibbs Free Energy=                0.213823
 Sum of electronic and zero-point Energies=           -681.905067
 Sum of electronic and thermal Energies=              -681.890191
 Sum of electronic and thermal Enthalpies=            -681.889247
 Sum of electronic and thermal Free Energies=         -681.949206
 
XYZ coordinates of optimized structure:
O         -0.941874    1.633509   -0.125533
O          0.941874   -1.633509    0.125533
N         -3.176423    1.033584    0.228579
N         -1.686514   -0.588998   -0.202174
N          3.176423   -1.033584   -0.228579
N          1.686514    0.588998    0.202174
C         -3.955962   -0.168772   -0.067354
C         -3.715164    2.339096   -0.118806
C         -2.917002   -1.273221    0.191200
C         -1.833682    0.768044   -0.042428
C          3.955962    0.168772    0.067354
C          3.715164   -2.339096    0.118806
C          2.917002    1.273221   -0.191200
C          1.833682   -0.768044    0.042428
H         -4.839690   -0.244923    0.583058
H         -4.597295    2.552785    0.502586
H         -4.281193   -0.171433   -1.127727
H         -4.007057    2.384918   -1.185860
H         -3.092375   -2.171114   -0.417024
H         -2.941524    3.093115    0.074352
H         -2.902690   -1.552033    1.260397
H         -0.753669   -1.006946   -0.059254
H          4.839690    0.244923   -0.583058
H          4.597295   -2.552785   -0.502586
H          4.281193    0.171433    1.127727
H          4.007057   -2.384918    1.185860
H          3.092375    2.171114    0.417024
H          2.941524   -3.093115   -0.074352
H          2.902690    1.552033   -1.260397
H          0.753669    1.006946    0.059254

(2', publication, C1, NImag = 0, SCF Done = -356.781844669 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=                                  0.124015 (Hartree/Particle)
 Thermal correction to Energy=                           0.130008
 Thermal correction to Enthalpy=                         0.130952
 Thermal correction to Gibbs Free Energy=                0.094050
 Sum of electronic and zero-point Energies=           -357.864420
 Sum of electronic and thermal Energies=              -357.858428
 Sum of electronic and thermal Enthalpies=            -357.857483
 Sum of electronic and thermal Free Energies=         -357.894385
 
XYZ coordinates of optimized structure:
N         -1.344865   -1.210179   -0.018431
N         -0.109014    0.676837    0.057023
N          1.179389   -1.183798   -0.216274
C         -2.169098   -0.083019    0.027117
C         -1.429861    1.101265    0.039426
C         -0.125749   -0.687790   -0.014707
C          2.061009   -0.064146    0.209356
C          1.238340    1.194935   -0.164943
H         -3.252294   -0.183089    0.064810
H         -1.722766    2.146639    0.089982
H          3.024994   -0.103918   -0.315575
H          2.230720   -0.073165    1.301554
H          1.466013    2.056412    0.477541
H          1.372162    1.469866   -1.225148
H          1.354748   -2.060236    0.273120

(2 dimer (C2), publication, C2, NImag = 0, SCF Done = -713.577805117 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000014 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.001026 0.001800 YES
 RMS Displacement     0.000243 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.249399 (Hartree/Particle)
 Thermal correction to Energy=                           0.263083
 Thermal correction to Enthalpy=                         0.264027
 Thermal correction to Gibbs Free Energy=                0.206430
 Sum of electronic and zero-point Energies=           -715.758088
 Sum of electronic and thermal Energies=              -715.744404
 Sum of electronic and thermal Enthalpies=            -715.743460
 Sum of electronic and thermal Free Energies=         -715.801057
 
XYZ coordinates of optimized structure:
N         -1.337848    1.342448   -0.379190
N         -1.127044   -1.534358   -0.902382
N         -0.044547    3.022808    0.372701
N          1.337848   -1.342448   -0.379190
N          1.127044    1.534358   -0.902382
N          0.044547   -3.022808    0.372701
C         -2.112732    2.287053    0.298985
C         -2.096932   -2.370306   -0.149594
C         -1.337848    3.356339    0.746947
C         -1.278505   -3.630242    0.235392
C         -0.104160    1.846806   -0.318877
C          2.112732   -2.287053    0.298985
C          2.096932    2.370306   -0.149594
C          1.337848   -3.356339    0.746947
C          1.278505    3.630242    0.235392
C          0.104160   -1.846806   -0.318877
H         -3.182281    2.142214    0.439870
H         -2.969340   -2.615584   -0.770357
H         -2.431167   -1.855587    0.770877
H         -1.620498   -4.095269    1.169996
H         -1.586746    4.249885    1.312990
H         -1.342637   -0.521894   -0.861825
H         -1.269158   -4.377355   -0.576579
H          3.182281   -2.142214    0.439870
H          2.969340    2.615584   -0.770357
H          2.431167    1.855587    0.770877
H          1.620498    4.095269    1.169996
H          1.586746   -4.249885    1.312990
H          1.342637    0.521894   -0.861825
H          1.269158    4.377355   -0.576579

(2 dimer (Ci), publication, CI, NImag = 0, SCF Done = -713.578327098 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=                                  0.249282 (Hartree/Particle)
 Thermal correction to Energy=                           0.262959
 Thermal correction to Enthalpy=                         0.263903
 Thermal correction to Gibbs Free Energy=                0.206148
 Sum of electronic and zero-point Energies=           -715.757625
 Sum of electronic and thermal Energies=              -715.743948
 Sum of electronic and thermal Enthalpies=            -715.743004
 Sum of electronic and thermal Free Energies=         -715.800759
 
XYZ coordinates of optimized structure:
N         -3.213801   -0.249032    0.032932
N         -1.483612    1.127960   -0.518398
N         -1.311675   -1.388051   -0.353459
N          3.213801    0.249032   -0.032932
N          1.483612   -1.127960    0.518398
N          1.311675    1.388051    0.353459
C         -3.825820    1.074681   -0.074594
C         -3.569915   -1.589218    0.079026
C         -2.557985    1.953842    0.086007
C         -2.372247   -2.271216   -0.129607
C         -1.881965   -0.185300   -0.262482
C          3.825820   -1.074681    0.074594
C          3.569915    1.589218   -0.079026
C          2.557985   -1.953842   -0.086007
C          2.372247    2.271216    0.129607
C          1.881965    0.185300    0.262482
H         -4.576736   -1.934809    0.297294
H         -4.572866    1.251407    0.711097
H         -4.287147    1.198675   -1.069440
H         -2.652574    2.917375   -0.433027
H         -2.368479    2.130331    1.161298
H         -2.213933   -3.347929   -0.113485
H         -0.526573    1.349604   -0.189772
H          4.576736    1.934809   -0.297294
H          4.572866   -1.251407   -0.711097
H          4.287147   -1.198675    1.069440
H          2.652574   -2.917375    0.433027
H          2.368479   -2.130331   -1.161298
H          2.213933    3.347929    0.113485
H          0.526573   -1.349604    0.189772

(2', publication, C1, NImag = 0, SCF Done = -357.954658346 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000010 0.000450 YES
 RMS Force            0.000002 0.000300 YES
 Maximum Displacement 0.000291 0.001800 YES
 RMS Displacement     0.000070 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.147491 (Hartree/Particle)
 Thermal correction to Energy=                           0.153840
 Thermal correction to Enthalpy=                         0.154785
 Thermal correction to Gibbs Free Energy=                0.117279
 Sum of electronic and zero-point Energies=           -359.029716
 Sum of electronic and thermal Energies=              -359.023367
 Sum of electronic and thermal Enthalpies=            -359.022422
 Sum of electronic and thermal Free Energies=         -359.059928
 
XYZ coordinates of optimized structure:
N         -1.210745   -1.288036    0.121757
N         -0.035502    0.665739   -0.330286
N          1.240978   -1.152418    0.190208
C         -2.171257   -0.171774   -0.114687
C         -1.353320    1.127193    0.126349
C         -0.059421   -0.710352   -0.016593
C          2.149881   -0.042037   -0.151105
C          1.250440    1.175290    0.150808
H         -3.034375   -0.261759    0.560163
H         -2.535322   -0.207371   -1.157947
H         -1.712823    1.991673   -0.449806
H         -1.321071    1.380016    1.206669
H          3.053557   -0.065865    0.474179
H          2.437017   -0.046129   -1.217960
H          1.566506    2.080632   -0.386372
H          1.463947   -2.095717   -0.110789
H          1.221510    1.377607    1.241483

(2' dimer (C2), publication, C2, NImag = 0, SCF Done = -715.925906748 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000031 0.000450 YES
 RMS Force            0.000010 0.000300 YES
 Maximum Displacement 0.001770 0.001800 YES
 RMS Displacement     0.000715 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.296369 (Hartree/Particle)
 Thermal correction to Energy=                           0.310598
 Thermal correction to Enthalpy=                         0.311543
 Thermal correction to Gibbs Free Energy=                0.253723
 Sum of electronic and zero-point Energies=           -718.090570
 Sum of electronic and thermal Energies=              -718.076341
 Sum of electronic and thermal Enthalpies=            -718.075396
 Sum of electronic and thermal Free Energies=         -718.133216
 
XYZ coordinates of optimized structure:
N         -1.245460   -1.466291    0.055672
N         -1.167346    1.377207   -0.358097
N         -0.153721    3.290496    0.341389
N          1.245460    1.466291    0.055672
N          1.167346   -1.377207   -0.358097
N          0.153721   -3.290496    0.341389
C         -2.214884    2.393548   -0.186254
C         -2.058420   -2.653686    0.434559
C         -1.398008    3.698084   -0.318387
C         -1.167346   -3.873394    0.078240
C         -0.022434   -1.927806    0.022865
C          2.214884   -2.393548   -0.186254
C          2.058420    2.653686    0.434559
C          1.398008   -3.698084   -0.318387
C          1.167346    3.873394    0.078240
C          0.022434    1.927806    0.022865
H         -3.014772   -2.656816   -0.108799
H         -2.988836    2.300640   -0.961583
H         -2.688595    2.336280    0.811257
H         -2.270517   -2.640413    1.519950
H         -1.871291    4.554506    0.182464
H         -1.361994   -4.759097    0.699924
H         -1.338729    0.361030   -0.219705
H         -1.268487   -4.136484   -0.995564
H         -1.219908    3.939473   -1.386829
H          3.014772    2.656816   -0.108799
H          2.988836   -2.300640   -0.961583
H          2.688595   -2.336280    0.811257
H          2.270517    2.640413    1.519950
H          1.871291   -4.554506    0.182464
H          1.361994    4.759097    0.699924
H          1.338729   -0.361030   -0.219705
H          1.268487    4.136484   -0.995564
H          1.219908   -3.939473   -1.386829

(2' dimer (Ci), publication, CI, NImag = 0, SCF Done = -715.925654528 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     0.000002 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.296271 (Hartree/Particle)
 Thermal correction to Energy=                           0.310519
 Thermal correction to Enthalpy=                         0.311463
 Thermal correction to Gibbs Free Energy=                0.252785
 Sum of electronic and zero-point Energies=           -718.090491
 Sum of electronic and thermal Energies=              -718.076242
 Sum of electronic and thermal Enthalpies=            -718.075298
 Sum of electronic and thermal Free Energies=         -718.133977
 
XYZ coordinates of optimized structure:
N         -3.300454    0.039997   -0.329534
N         -1.453362   -1.276806    0.142188
N         -1.399625    1.172176    0.193084
N          3.300454   -0.039997    0.329534
N          1.453362    1.276806   -0.142188
N          1.399625   -1.172176   -0.193084
C         -3.861934   -1.235681    0.129964
C         -3.722865    1.363273    0.139322
C         -2.631771   -2.152248   -0.104016
C         -2.431351    2.168537   -0.126072
C         -1.933443   -0.068344   -0.000078
C          3.861934    1.235681   -0.129964
C          3.722865   -1.363273   -0.139322
C          2.631771    2.152248    0.104016
C          2.431351   -2.168537    0.126072
C          1.933443    0.068344    0.000078
H         -4.749273   -1.531230   -0.448086
H         -4.589531    1.743699   -0.419595
H         -4.115643   -1.182251    1.209467
H         -3.954289    1.344766    1.224539
H         -2.623269   -2.519531   -1.147341
H         -2.616861   -3.019202    0.572668
H         -2.387138    2.486865   -1.184011
H         -2.344134    3.051715    0.522916
H         -0.382975    1.338998    0.049163
H          4.749273    1.531230    0.448086
H          4.589531   -1.743699    0.419595
H          4.115643    1.182251   -1.209467
H          3.954289   -1.344766   -1.224539
H          2.623269    2.519531    1.147341
H          2.616861    3.019202   -0.572668
H          2.387138   -2.486865    1.184011
H          2.344134   -3.051715   -0.522916
H          0.382975   -1.338998   -0.049163

(BA (Cs), publication, CS, NImag = 0, SCF Done = -418.376317370 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000283 0.000450 YES
 RMS Force            0.000062 0.000300 YES
 Maximum Displacement 0.000989 0.001800 YES
 RMS Displacement     0.000269 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.114698 (Hartree/Particle)
 Thermal correction to Energy=                           0.121957
 Thermal correction to Enthalpy=                         0.122901
 Thermal correction to Gibbs Free Energy=                0.082467
 Sum of electronic and zero-point Energies=           -419.592170
 Sum of electronic and thermal Energies=              -419.584912
 Sum of electronic and thermal Enthalpies=            -419.583968
 Sum of electronic and thermal Free Energies=         -419.624402
 
XYZ coordinates of optimized structure:
O         -1.418856    2.136049   -0.000000
O          0.824132    2.491938   -0.000000
C         -1.137301   -0.609856   -0.000000
C         -0.970476   -2.005439    0.000000
C         -0.118249    1.712357   -0.000000
C         -0.000000    0.225006   -0.000000
C          1.452045   -1.727540    0.000000
C          1.295625   -0.332312    0.000000
C          0.320673   -2.566686    0.000000
H         -2.136558   -0.169514   -0.000000
H         -1.849079   -2.657018    0.000000
H         -1.370436    3.108605   -0.000000
H          2.455566   -2.162686    0.000000
H          2.159569    0.337153    0.000000
H          0.444832   -3.653608    0.000000

(BA dimer (C2h), publication, C2H, NImag = 0, SCF Done = -836.773521905 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000005 0.000450 YES
 RMS Force            0.000001 0.000300 YES
 Maximum Displacement 0.000033 0.001800 YES
 RMS Displacement     0.000013 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.231530 (Hartree/Particle)
 Thermal correction to Energy=                           0.247262
 Thermal correction to Enthalpy=                         0.248206
 Thermal correction to Gibbs Free Energy=                0.186090
 Sum of electronic and zero-point Energies=           -839.211723
 Sum of electronic and thermal Energies=              -839.195991
 Sum of electronic and thermal Enthalpies=            -839.195047
 Sum of electronic and thermal Free Energies=         -839.257163
 
XYZ coordinates of optimized structure:
O         -1.625232    0.247520    0.000000
O         -0.555167   -1.755485    0.000000
O          1.625232   -0.247520    0.000000
O          0.555167    1.755485    0.000000
C         -5.365369   -3.155945    0.000000
C         -5.358767   -1.747293    0.000000
C         -4.148850   -3.865250    0.000000
C         -4.141252   -1.047696    0.000000
C         -2.925540   -3.173719    0.000000
C         -2.925540   -1.762699    0.000000
C         -1.647664   -0.993655    0.000000
C          5.365369    3.155945    0.000000
C          5.358767    1.747293    0.000000
C          4.148850    3.865250    0.000000
C          4.141252    1.047696    0.000000
C          2.925540    3.173719    0.000000
C          2.925540    1.762699    0.000000
C          1.647664    0.993655    0.000000
H         -6.315142   -3.698955    0.000000
H         -6.303529   -1.196133    0.000000
H         -4.154358   -4.959047    0.000000
H         -4.114411    0.044724    0.000000
H         -1.976895   -3.714570    0.000000
H         -0.253974    1.161109    0.000000
H          6.315142    3.698955    0.000000
H          6.303529    1.196133    0.000000
H          4.154358    4.959047    0.000000
H          4.114411   -0.044724    0.000000
H          1.976895    3.714570    0.000000
H          0.253974   -1.161109    0.000000

(IM, publication, C1, NImag = 0, SCF Done = -284.917014140 A.U.)

Convergence after frequencies:
Item Value Threshold Converged?
 Maximum Force        0.000022 0.000450 YES
 RMS Force            0.000004 0.000300 YES
 Maximum Displacement 0.000486 0.001800 YES
 RMS Displacement     0.000120 0.001200 YES

Thermochemistry (T = 298.150 K and P = 1.00000 Atm.):
 Zero-point correction=                                  0.111135 (Hartree/Particle)
 Thermal correction to Energy=                           0.116522
 Thermal correction to Enthalpy=                         0.117466
 Thermal correction to Gibbs Free Energy=                0.082375
 Sum of electronic and zero-point Energies=           -285.739092
 Sum of electronic and thermal Energies=              -285.733705
 Sum of electronic and thermal Enthalpies=            -285.732761
 Sum of electronic and thermal Free Energies=         -285.767851
 
XYZ coordinates of optimized structure:
O          2.132124   -0.010593   -0.037489
N          0.078329   -1.100262   -0.103067
C         -1.409768    0.689985   -0.214851
C         -1.329625   -0.806426    0.159791
C         -0.012426    1.220537    0.152177
C          0.902150    0.003080   -0.009184
H         -2.230458    1.203920    0.305351
H         -1.987428   -1.434731   -0.458434
H         -1.586115   -0.966675    1.223287
H         -1.570466    0.781103   -1.300281
H          0.482928   -2.026761   -0.016579
H          0.342057    2.053882   -0.468872
H          0.042197    1.532785    1.209315

(IM dimer (C2), publication, C2, NImag = 0, SCF Done = -569.850676912 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=                                  0.224505 (Hartree/Particle)
 Thermal correction to Energy=                           0.236548
 Thermal correction to Enthalpy=                         0.237492
 Thermal correction to Gibbs Free Energy=                0.184927
 Sum of electronic and zero-point Energies=           -571.504236
 Sum of electronic and thermal Energies=              -571.492194
 Sum of electronic and thermal Enthalpies=            -571.491249
 Sum of electronic and thermal Free Energies=         -571.543814
 
XYZ coordinates of optimized structure:
O         -1.692372    0.821990    0.047319
O          1.692372   -0.821990    0.047319
N         -1.077879   -1.417253   -0.052068
N          1.077879    1.417253   -0.052068
C         -3.365496   -0.996868    0.157913
C         -3.166287   -2.455748   -0.290366
C         -1.966061   -0.395032    0.040050
C         -1.692372   -2.737662    0.077981
C          3.365496    0.996868    0.157913
C          3.166287    2.455748   -0.290366
C          1.966061    0.395032    0.040050
C          1.692372    2.737662    0.077981
H         -4.086115   -0.423285   -0.440228
H         -3.858456   -3.164906    0.185381
H         -3.668036   -0.929022    1.217386
H         -3.286409   -2.528158   -1.382601
H         -1.599820   -3.114659    1.112840
H         -1.211792   -3.459464   -0.598362
H         -0.056985   -1.249155   -0.021957
H          4.086115    0.423285   -0.440228
H          3.858456    3.164906    0.185381
H          3.668036    0.929022    1.217386
H          3.286409    2.528158   -1.382601
H          1.599820    3.114659    1.112840
H          1.211792    3.459464   -0.598362
H          0.056985    1.249155   -0.021957

(IM dimer (Ci), publication, CI, NImag = 0, SCF Done = -569.850678150 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=                                  0.224511 (Hartree/Particle)
 Thermal correction to Energy=                           0.236548
 Thermal correction to Enthalpy=                         0.237492
 Thermal correction to Gibbs Free Energy=                0.184292
 Sum of electronic and zero-point Energies=           -571.504262
 Sum of electronic and thermal Energies=              -571.492225
 Sum of electronic and thermal Enthalpies=            -571.491281
 Sum of electronic and thermal Free Energies=         -571.544482
 
XYZ coordinates of optimized structure:
O         -1.663399    0.018930    0.880272
O          1.663399   -0.018930   -0.880272
N         -0.507465   -0.122411   -1.703984
N          0.507465    0.122411    1.703984
C         -1.209645   -0.007230   -2.981452
C         -1.183349   -0.048920    3.306048
C         -0.842488    0.039433    1.819293
C         -0.115285   -0.401858   -3.998349
C          1.209645    0.007230    2.981452
C          1.183349    0.048920   -3.306048
C          0.842488   -0.039433   -1.819293
C          0.115285    0.401858    3.998349
H         -2.081816   -0.676541   -3.008412
H         -2.067203    0.560104    3.538365
H         -1.559510    1.028143   -3.146396
H         -1.424712   -1.102820    3.528959
H         -0.974072   -0.067707   -0.781612
H         -0.275781    0.057964   -4.983808
H         -0.111215   -1.496441   -4.118934
H          2.081816    0.676541    3.008412
H          2.067203   -0.560104   -3.538365
H          1.559510   -1.028143    3.146396
H          1.424712    1.102820   -3.528959
H          0.974072    0.067707    0.781612
H          0.275781   -0.057964    4.983808
H          0.111215    1.496441    4.118934

