62
Monomer_ground_state_optimized
C      11.939900    0.502500    0.000200
H      12.126200    1.573700   -0.000400
H      12.377600    0.037800   -0.885500
N      10.493600    0.300300    0.000100
C       9.660300    1.422700   -0.000000
C      10.057400   -1.026200   -0.000000
O      10.116600    2.550900    0.000000
O      10.866000   -1.935600   -0.000100
C       8.591900   -1.256600   -0.000200
C       7.698100   -0.159400   -0.000000
C       8.111900   -2.545800   -0.000300
C       6.300600   -0.393900   -0.000000
C       8.198400    1.163900    0.000000
C       6.723400   -2.782400   -0.000400
C       5.837600   -1.732100   -0.000200
C       5.418100    0.735400    0.000100
C       7.329000    2.230800    0.000200
C       5.941500    2.017600    0.000300
H       8.821000   -3.366800   -0.000400
H       6.354700   -3.802900   -0.000500
H       4.767500   -1.913600   -0.000300
C       4.005100    0.542100    0.000200
H       7.735600    3.236400    0.000200
H       5.265300    2.865600    0.000400
C       2.805400    0.375000    0.000300
C       1.390400    0.186200    0.000200
C       0.526600    1.291700    0.000300
C       0.846000   -1.106800   -0.000100
C      -0.526500   -1.290300   -0.000200
C      -0.845900    1.108200    0.000300
C      -1.390400   -0.184800    0.000000
H       1.510300   -1.964700   -0.000200
H      -0.943900   -2.291600   -0.000400
H       0.944000    2.293000    0.000500
H      -1.510200    1.966000    0.000400
C      -2.805300   -0.373800   -0.000000
C      -4.005000   -0.541200   -0.000100
C      -5.417900   -0.734800   -0.000100
C      -6.300800    0.394100   -0.000200
C      -5.940900   -2.017300    0.000100
C      -7.698200    0.159300   -0.000100
C      -5.838100    1.732500   -0.000400
C      -7.328400   -2.230900    0.000100
C      -8.198100   -1.164200    0.000000
C      -8.592200    1.256200   -0.000200
C      -6.724200    2.782500   -0.000500
C      -8.112700    2.545500   -0.000400
H      -5.264500   -2.865000    0.000200
H      -4.768000    1.914300   -0.000500
H      -7.734700   -3.236600    0.000200
C     -10.057700    1.025300   -0.000100
H      -6.355800    3.803200   -0.000700
H      -8.822000    3.366400   -0.000500
N     -10.493500   -0.301300    0.000300
O     -10.866600    1.934500   -0.000100
C      -9.659900   -1.423400    0.000100
C     -11.939800   -0.503900    0.000600
O     -10.115900   -2.551800    0.000200
H     -12.377600   -0.040200   -0.885700
H     -12.125800   -1.575200    0.001100
H     -12.377400   -0.039400    0.886500
H      12.377400    0.038800    0.886600

62
Monomer_first_excited_state_optimized
C     -11.906000   -0.532000   -0.000200
H     -12.079300   -1.605600   -0.000600
H     -12.349000   -0.072200   -0.886000
N     -10.462400   -0.314000   -0.000200
C      -9.616800   -1.429300   -0.000100
C     -10.040300    1.014900   -0.000200
O     -10.064800   -2.564600    0.000000
O     -10.857200    1.919500   -0.000200
C      -8.579400    1.256800   -0.000100
C      -7.677500    0.168100   -0.000000
C      -8.109800    2.557000   -0.000200
C      -6.278500    0.418900    0.000000
C      -8.165900   -1.157600   -0.000000
C      -6.731500    2.803100   -0.000100
C      -5.831700    1.751400   -0.000000
C      -5.379900   -0.713800    0.000100
C      -7.280000   -2.234000    0.000100
C      -5.911100   -2.020000    0.000200
H      -8.828700    3.369300   -0.000200
H      -6.366700    3.825100   -0.000100
H      -4.763700    1.947400    0.000000
C      -3.998300   -0.528500    0.000200
H      -7.689200   -3.238200    0.000100
H      -5.226200   -2.861100    0.000200
C      -2.780500   -0.363500    0.000300
C      -1.399800   -0.184000    0.000200
C      -0.521600   -1.304900    0.000200
C      -0.837000    1.124100    0.000200
C       0.521400    1.301100    0.000100
C       0.836700   -1.128000    0.000200
C       1.399500    0.180100    0.000100
H      -1.502500    1.980900    0.000200
H       0.946500    2.299000    0.000100
H      -0.946800   -2.302900    0.000300
H       1.502200   -1.984800    0.000200
C       2.780200    0.359800    0.000100
C       3.997900    0.525400    0.000100
C       5.379400    0.711900    0.000000
C       6.279100   -0.419900   -0.000000
C       5.909200    2.018700    0.000000
C       7.677800   -0.167800   -0.000100
C       5.833300   -1.752700   -0.000000
C       7.278000    2.233900    0.000000
C       8.164900    1.158400   -0.000100
C       8.580700   -1.255700   -0.000100
C       6.734100   -2.803600   -0.000100
C       8.112200   -2.556300   -0.000100
H       5.223500    2.859100    0.000100
H       4.765600   -1.949700    0.000000
H       7.686100    3.238600    0.000000
C      10.041300   -1.012300   -0.000200
H       6.370200   -3.825900   -0.000100
H       8.831700   -3.368100   -0.000100
N      10.462100    0.317100   -0.000100
O      10.859100   -1.916100   -0.000100
C       9.615500    1.431500   -0.000100
C      11.905500    0.536400    0.000000
O      10.062300    2.567300    0.000000
H      12.348900    0.077600   -0.886200
H      12.078000    1.610100    0.000400
H      12.348900    0.077000    0.885800
H     -12.349000   -0.072900    0.886000

124
Dimer_A_ground_state_optimized
C     -11.563600    1.442000    1.109900
H     -11.787700    0.601400    1.762400
H     -11.994300    1.287400    0.118800
N     -10.110000    1.542000    0.997100
C      -9.315000    0.614000    1.670400
C      -9.627800    2.575400    0.190000
O      -9.808300   -0.295100    2.315100
O     -10.401100    3.333800   -0.362100
C      -8.155600    2.693800    0.050500
C      -7.300000    1.805900    0.742300
C      -7.634600    3.672700   -0.762700
C      -5.896500    1.934700    0.603900
C      -7.845000    0.785000    1.554700
C      -6.239800    3.796600   -0.912100
C      -5.389600    2.949800   -0.242500
C      -5.052500    1.022800    1.317200
C      -7.013000   -0.082400    2.224800
C      -5.619200    0.039000    2.109500
H      -8.317100    4.338300   -1.280700
H      -5.837200    4.571600   -1.556600
H      -4.314100    3.048100   -0.352000
C      -3.634900    1.134300    1.211800
H      -7.453500   -0.866800    2.830300
H      -4.971800   -0.654200    2.635200
C      -2.433100    1.258400    1.124200
C      -1.018600    1.410400    1.013700
C      -0.150700    0.535600    1.682200
C      -0.480000    2.432700    0.218000
C       0.891000    2.573900    0.090100
C       1.220800    0.677500    1.554900
C       1.759800    1.696800    0.756800
H      -1.148800    3.113100   -0.299200
H       1.304500    3.366000   -0.525400
H      -0.563900   -0.263200    2.288200
H       1.890000   -0.009800    2.061600
C       3.172200    1.842400    0.618700
C       4.368400    1.982300    0.491600
C       5.775400    2.136700    0.324500
C       6.684900    1.303100    1.051000
C       6.264100    3.081800   -0.562300
C       8.074300    1.471100    0.832100
C       6.256700    0.308500    1.963500
C       7.643900    3.230900   -0.769400
C       8.538300    2.438800   -0.087500
C       8.996800    0.650700    1.524900
C       7.168900   -0.473600    2.628500
C       8.549900   -0.304100    2.409000
H       5.565100    3.707200   -1.107200
H       5.191800    0.168700    2.120400
H       8.026400    3.965500   -1.470000
C      10.456900    0.795100    1.293700
H       6.827300   -1.241000    3.314900
H       9.279300   -0.927400    2.915800
N      10.852800    1.754800    0.363500
O      11.272100    0.101900    1.877600
C       9.990600    2.606800   -0.331700
C      12.274000    1.911400    0.071800
O      10.436500    3.446600   -1.088500
H      12.819800    1.186400    0.670900
H      12.443900    1.740800   -0.993200
H      12.593900    2.925900    0.318100
H     -11.962100    2.367600    1.530000
C     -12.282600   -1.871400   -0.182700
H     -12.606300   -2.870800   -0.479900
H     -12.820300   -1.114800   -0.749100
N     -10.858500   -1.709600   -0.457400
C     -10.006500   -2.603900    0.196200
C     -10.450300   -0.704700   -1.333000
O     -10.462900   -3.479000    0.905200
O     -11.256900    0.027200   -1.880500
C      -8.988200   -0.562600   -1.552400
C      -8.075600   -1.425400   -0.899200
C      -8.529300    0.432200   -2.385000
C      -6.683800   -1.258600   -1.103900
C      -8.551700   -2.434400   -0.031500
C      -7.146200    0.600100   -2.590900
C      -6.243500   -0.222800   -1.963100
C      -5.784600   -2.134600   -0.415600
C      -7.667000   -3.266300    0.614600
C      -6.285100   -3.118000    0.421700
H      -9.251200    1.087200   -2.861600
H      -6.795100    1.398700   -3.235600
H      -5.176700   -0.084000   -2.108200
C      -4.375500   -1.984300   -0.567500
H      -8.058800   -4.031800    1.275900
H      -5.593700   -3.775100    0.938300
C      -3.176900   -1.850700   -0.679100
C      -1.762100   -1.714300   -0.799800
C      -0.907600   -2.597700   -0.123100
C      -1.206300   -0.698900   -1.591300
C       0.167600   -0.567600   -1.703200
C       0.465900   -2.466800   -0.235000
C       1.021100   -1.448800   -1.024700
H      -1.864300   -0.007000   -2.106300
H       0.593700    0.227800   -2.304700
H      -1.334000   -3.386900    0.487300
H       1.123600   -3.152200    0.289700
C       2.437800   -1.306000   -1.118700
C       3.641000   -1.187200   -1.193300
C       5.059600   -1.079500   -1.287800
C       5.897200   -1.952700   -0.520700
C       5.633400   -0.137300   -2.124400
C       7.302000   -1.831600   -0.654400
C       5.382900   -2.922400    0.373100
C       7.028200   -0.022200   -2.234500
C       7.854100   -0.854400   -1.514300
C       8.151500   -2.683100    0.088700
C       6.227200   -3.734000    1.092000
C       7.623300   -3.618700    0.947100
H       4.990800    0.527000   -2.691500
H       4.306500   -3.014200    0.479400
H       7.474000    0.728900   -2.877300
C       9.624900   -2.572300   -0.045000
H       5.819100   -4.474400    1.772600
H       8.301100   -4.257100    1.504000
N      10.114200   -1.584800   -0.903700
O      10.393300   -3.299500    0.553900
C       9.325100   -0.692000   -1.629300
C      11.568600   -1.493500   -1.013200
O       9.823900    0.181400   -2.317700
H      11.967400   -2.441100   -1.380900
H      11.798100   -0.689400   -1.708500
H      11.994300   -1.286400   -0.029700
H     -12.459000   -1.751800    0.888200

124
Dimer_A_first_excited_state_optimized
C     -11.720500    1.679000    0.867400
H     -12.058200    0.977900    1.627100
H     -12.072500    1.367800   -0.118300
N     -10.258800    1.684400    0.883700
C      -9.592200    0.726000    1.646200
C      -9.637000    2.642600    0.079900
O     -10.202400   -0.108600    2.293000
O     -10.303200    3.415100   -0.582400
C      -8.153500    2.667800    0.079900
C      -7.425300    1.723500    0.839100
C      -7.496600    3.605700   -0.682400
C      -6.009400    1.736400    0.802200
C      -8.109700    0.763700    1.619900
C      -6.089700    3.627000   -0.715100
C      -5.361900    2.711300    0.007100
C      -5.297100    0.757600    1.572300
C      -7.402500   -0.166300    2.349600
C      -6.000900   -0.169200    2.326700
H      -8.083700    4.316700   -1.254200
H      -5.579100    4.372700   -1.316000
H      -4.276900    2.726500   -0.019000
C      -3.876400    0.739000    1.549100
H      -7.949700   -0.901300    2.930000
H      -5.453900   -0.911400    2.897400
C      -2.663200    0.762400    1.506900
C      -1.252100    0.828900    1.380700
C      -0.394000    0.179700    2.289000
C      -0.690700    1.564000    0.317900
C       0.674400    1.640500    0.161600
C       0.976200    0.257900    2.138000
C       1.539700    0.993100    1.072400
H      -1.349700    2.055400   -0.389900
H       1.102600    2.195800   -0.665900
H      -0.821700   -0.384200    3.111400
H       1.633500   -0.241200    2.842600
C       2.930100    1.097700    0.892600
C       4.124900    1.287000    0.703000
C       5.471600    1.541000    0.432300
C       6.525300    1.060500    1.294800
C       5.800300    2.297500   -0.711900
C       7.868700    1.339400    0.929500
C       6.283600    0.329100    2.467800
C       7.117500    2.559900   -1.043000
C       8.150700    2.064000   -0.250800
C       8.925300    0.866000    1.735900
C       7.333200   -0.118000    3.254400
C       8.656300    0.147400    2.889700
H       4.994000    2.661100   -1.339700
H       5.257800    0.110700    2.748600
H       7.373800    3.130600   -1.928400
C      10.336700    1.125400    1.358200
H       7.127700   -0.687100    4.154900
H       9.489900   -0.213900    3.481700
N      10.549600    1.831700    0.174200
O      11.268700    0.731200    2.039000
C       9.543400    2.352300   -0.640900
C      11.917500    2.079100   -0.271500
O       9.823800    3.011700   -1.626200
H      12.590600    1.575400    0.418200
H      12.032500    1.691300   -1.285400
H      12.118200    3.152700   -0.279300
H     -12.086300    2.684300    1.080700
C     -11.929200   -2.077200    0.118000
H     -12.188800   -3.129600   -0.005200
H     -12.574800   -1.449700   -0.491800
N     -10.552500   -1.857800   -0.315800
C      -9.585000   -2.663100    0.287900
C     -10.291300   -0.839900   -1.230800
O      -9.908600   -3.530700    1.076300
O     -11.191900   -0.187300   -1.730500
C      -8.865200   -0.576900   -1.550200
C      -7.841500   -1.366400   -0.974000
C      -8.548900    0.457600   -2.400400
C      -6.486600   -1.091600   -1.281300
C      -8.171300   -2.409200   -0.079600
C      -7.201800    0.739500   -2.699400
C      -6.193200   -0.016400   -2.153400
C      -5.472400   -1.907200   -0.682200
C      -7.178600   -3.178800    0.484900
C      -5.832800   -2.931800    0.182000
H      -9.352400    1.056700   -2.816200
H      -6.963400    1.569600   -3.355700
H      -5.154500    0.206900   -2.376000
C      -4.097500   -1.674500   -0.956300
H      -7.459300   -3.971700    1.170000
H      -5.056100   -3.543300    0.628400
C      -2.914800   -1.506600   -1.173500
C      -1.514700   -1.358800   -1.343200
C      -0.641700   -1.988900   -0.434700
C      -0.971200   -0.600300   -2.398100
C       0.396000   -0.467300   -2.534900
C       0.721800   -1.856100   -0.566700
C       1.272400   -1.093100   -1.621300
H      -1.639900   -0.120000   -3.104900
H       0.810700    0.117500   -3.349400
H      -1.059500   -2.567800    0.381900
H       1.389300   -2.332400    0.143200
C       2.668400   -0.964500   -1.720600
C       3.890800   -0.919500   -1.766400
C       5.287000   -0.906000   -1.736400
C       5.982200   -1.606200   -0.682200
C       6.028300   -0.219200   -2.720300
C       7.400500   -1.550500   -0.657600
C       5.317100   -2.315500    0.332200
C       7.411900   -0.190400   -2.679800
C       8.107200   -0.824500   -1.649200
C       8.100500   -2.205900    0.375100
C       6.026300   -2.963800    1.329800
C       7.421900   -2.911300    1.354100
H       5.494800    0.288700   -3.516400
H       4.232400   -2.351000    0.321600
H       7.983900    0.347800   -3.428000
C       9.577400   -2.149700    0.428300
H       5.493400   -3.512800    2.099800
H       7.996400   -3.405300    2.129900
N      10.220700   -1.433300   -0.580200
O      10.223300   -2.700900    1.302200
C       9.580600   -0.763500   -1.630200
C      11.680400   -1.425000   -0.525500
O      10.221200   -0.159500   -2.478000
H      12.054000   -2.450000   -0.573800
H      12.040000   -0.850100   -1.375500
H      12.008400   -0.975900    0.414300
H     -12.016900   -1.807600    1.172900

124
Dimer_B_ground_state_optimized
C     -12.531900   -0.930100   -0.797100
H     -12.755700   -0.105700   -1.470000
H     -12.852600   -0.697500    0.220400
N     -11.087900   -1.140000   -0.809000
C     -10.293400   -0.315000   -1.601600
C     -10.615600   -2.173600    0.005900
O     -10.779200    0.554900   -2.304500
O     -11.395900   -2.865400    0.629400
C      -9.147700   -2.378700    0.052000
C      -8.289000   -1.559000   -0.716200
C      -8.630900   -3.369200    0.853900
C      -6.887900   -1.752400   -0.647000
C      -8.826900   -0.538000   -1.535100
C      -7.239100   -3.575300    0.913000
C      -6.386400   -2.783700    0.182200
C      -6.040100   -0.882200   -1.406500
C      -7.990500    0.273300   -2.267700
C      -6.598200    0.103200   -2.202000
H      -9.315600   -3.980300    1.432500
H      -6.841000   -4.363000    1.544600
H      -5.312900   -2.934000    0.234400
C      -4.623900   -1.016700   -1.317300
H      -8.425900    1.056500   -2.879300
H      -5.946900    0.764100   -2.762900
C      -3.423200   -1.133800   -1.209300
C      -2.010300   -1.285100   -1.083100
C      -1.135200   -0.459500   -1.803100
C      -1.478900   -2.266400   -0.232500
C      -0.108900   -2.418000   -0.106400
C       0.235500   -0.610100   -1.675900
C       0.766200   -1.590100   -0.825600
H      -2.152700   -2.909500    0.324400
H       0.299200   -3.177600    0.552200
H      -1.543500    0.307300   -2.452600
H       0.908900    0.040000   -2.224100
C       2.177400   -1.738900   -0.676800
C       3.372000   -1.878300   -0.532900
C       4.775100   -2.075000   -0.373800
C       5.709000   -1.291800   -1.126200
C       5.237500   -3.042300    0.503500
C       7.092700   -1.541600   -0.953600
C       5.310700   -0.273100   -2.024500
C       6.612100   -3.277700    0.659800
C       7.528300   -2.543800   -0.057500
C       8.039600   -0.773000   -1.670800
C       6.247400    0.455900   -2.716300
C       7.622400    0.208700   -2.539100
H       4.521300   -3.630100    1.067700
H       4.251100   -0.073400   -2.149000
H       6.972600   -4.039400    1.343000
C       9.494700   -0.993200   -1.474100
H       5.930700    1.239500   -3.396600
H       8.369800    0.792100   -3.065700
N       9.864600   -2.020800   -0.604700
O      10.331700   -0.308800   -2.036500
C       8.975200   -2.809700    0.127300
C      11.284900   -2.299100   -0.402800
O       9.391200   -3.673500    0.875400
H      11.847400   -1.637200   -1.057300
H      11.545400   -2.119600    0.642000
H      11.489400   -3.343200   -0.647000
H     -13.041300   -1.838200   -1.125300
C     -11.292300    2.251800    0.486000
H     -11.506400    3.281900    0.777100
H     -11.848800    1.556200    1.109900
N      -9.869500    1.977400    0.674900
C      -8.988300    2.799600   -0.029800
C      -9.489400    0.923300    1.507500
O      -9.413100    3.687300   -0.744200
O     -10.319500    0.212700    2.047000
C      -8.032000    0.708700    1.693800
C      -7.093100    1.508800    1.000900
C      -7.604700   -0.298600    2.527100
C      -5.707100    1.263700    1.160800
C      -7.539000    2.537700    0.140800
C      -6.227300   -0.540700    2.692300
C      -5.298300    0.218200    2.022900
C      -4.781600    2.078100    0.431700
C      -6.630600    3.301800   -0.554600
C      -5.253900    3.070800   -0.411300
H      -8.345900   -0.906000    3.035000
H      -5.902700   -1.344600    3.344800
H      -4.236800    0.022300    2.137100
C      -3.376500    1.886400    0.578800
H      -6.998900    4.083700   -1.210300
H      -4.543900    3.682100   -0.958100
C      -2.180100    1.751800    0.712500
C      -0.767100    1.609700    0.850100
C       0.098300    2.442700    0.125000
C      -0.225200    0.631800    1.695600
C       1.147300    0.488000    1.812300
C       1.470000    2.297600    0.240300
C       2.012700    1.318200    1.085900
H      -0.891000   -0.021800    2.248600
H       1.564400   -0.277400    2.457800
H      -0.318600    3.200800   -0.529700
H       2.136300    2.944700   -0.321000
C       3.427200    1.172500    1.200700
C       4.628900    1.058900    1.300300
C       6.045700    0.926600    1.383300
C       6.888800    1.770900    0.590000
C       6.608800   -0.031900    2.207600
C       8.290200    1.579700    0.657100
C       6.382100    2.774600   -0.269500
C       8.001400   -0.200000    2.270200
C       8.833200    0.586400    1.506000
C       9.144100    2.373300   -0.143100
C       7.230400    3.542100   -1.030500
C       8.622500    3.337600   -0.973400
H       5.961100   -0.673000    2.794900
H       5.308300    2.923000   -0.320200
H       8.440600   -0.962500    2.904900
C      10.612200    2.168000   -0.101000
H       6.828400    4.309000   -1.684900
H       9.303600    3.929300   -1.575900
N      11.089600    1.162900    0.745900
O      11.388300    2.836300   -0.754700
C      10.300100    0.365600    1.570900
C      12.532800    0.948100    0.727300
O      10.790100   -0.480200    2.299900
H      13.047900    1.868500    1.008700
H      12.762000    0.153800    1.433700
H      12.841100    0.668900   -0.282400
H     -11.551300    2.118000   -0.566000

124
Dimer_B_first_excited_state_optimized
C     -11.680900   -1.425700   -0.531500
H     -12.041500   -0.861800   -1.388400
H     -12.011000   -0.966800    0.402800
N     -10.221100   -1.431500   -0.585300
C      -9.581300   -0.756600   -1.632300
C      -9.577200   -2.149300    0.421900
O     -10.222300   -0.149400   -2.477400
O     -10.222700   -2.702400    1.294800
C      -8.100400   -2.205300    0.367900
C      -7.400800   -1.546600   -0.663000
C      -7.421400   -2.914000    1.344200
C      -5.982600   -1.602500   -0.688700
C      -8.107900   -0.817100   -1.651900
C      -6.025800   -2.966800    1.318800
C      -5.317000   -2.315500    0.322900
C      -5.287900   -0.899100   -1.741100
C      -7.413100   -0.179400   -2.680500
C      -6.029400   -0.208600   -2.722000
H      -7.995600   -3.410300    2.118700
H      -5.492600   -3.518600    2.086600
H      -4.232400   -2.351300    0.311500
C      -3.891600   -0.913200   -1.772000
H      -7.985300    0.361600   -3.426400
H      -5.496300    0.301900   -3.516700
C      -2.669200   -0.959100   -1.726700
C      -1.273400   -1.089000   -1.627500
C      -0.396200   -0.461100   -2.539000
C      -0.723600   -1.855600   -0.575100
C       0.639700   -1.989700   -0.443000
C       0.970800   -0.595500   -2.402100
C       1.513500   -1.357400   -1.349300
H      -1.391700   -2.333600    0.133200
H       1.056800   -2.571400    0.372000
H      -0.810200    0.126300   -3.351900
H       1.640100   -0.113500   -3.107300
C       2.913400   -1.506300   -1.179200
C       4.095800   -1.675100   -0.960800
C       5.470200   -1.908400   -0.685000
C       6.485600   -1.093600   -1.283100
C       5.829000   -2.932500    0.180400
C       7.839800   -1.368600   -0.973500
C       6.193900   -0.018700   -2.156300
C       7.174100   -3.179600    0.485800
C       8.168000   -2.410700   -0.077700
C       8.864700   -0.579700   -1.548600
C       7.203600    0.736600   -2.701000
C       8.550100    0.454600   -2.399600
H       5.051300   -3.543400    0.626200
H       5.155600    0.204700   -2.380700
H       7.453500   -3.971800    1.172300
C      10.290100   -0.842700   -1.226100
H       6.966400    1.566500   -3.358000
H       9.354400    1.053500   -2.814100
N      10.549900   -1.861400   -0.311900
O      11.191500   -0.188800   -1.722800
C       9.581000   -2.664100    0.293300
C      11.926200   -2.078000    0.125300
O       9.902300   -3.528900    1.085500
H      12.576000   -1.478400   -0.507800
H      12.020300   -1.771200    1.169700
H      12.173800   -3.136500    0.038800
H     -12.051300   -2.452300   -0.567800
C     -11.915600    2.083800   -0.261700
H     -12.108400    3.158500   -0.285100
H     -12.589600    1.594800    0.437600
N     -10.547900    1.834100    0.183300
C      -9.541400    2.355000   -0.631500
C     -10.335200    1.122200    1.364000
O      -9.821600    3.015900   -1.615700
O     -11.267400    0.725300    2.043100
C      -8.923900    0.861000    1.740800
C      -7.867200    1.336800    0.936000
C      -8.655300    0.138300    2.892100
C      -6.523900    1.056300    1.300400
C      -8.148900    2.065300   -0.241900
C      -7.332200   -0.128500    3.256100
C      -6.282500    0.320900    2.471200
C      -5.470000    1.539100    0.439500
C      -7.115500    2.563300   -1.032600
C      -5.798300    2.299600   -0.702100
H      -9.489100   -0.224700    3.482800
H      -7.126900   -0.700600    4.154700
H      -5.256800    0.101400    2.751300
C      -4.123400    1.283500    0.709000
H      -7.371500    3.136800   -1.916100
H      -4.991900    2.664900   -1.328800
C      -2.928600    1.092800    0.897500
C      -1.538100    0.987400    1.075800
C      -0.673500    1.637500    0.166100
C      -0.973700    0.249000    2.138700
C       0.396600    0.170400    2.288400
C       0.691700    1.560700    0.321200
C       1.254100    0.822600    1.381400
H      -1.630400   -0.252300    2.842300
H       0.825000   -0.395900    3.108700
H      -1.102400    2.195100   -0.659300
H       1.350100    2.054300   -0.385600
C       2.665200    0.756300    1.506700
C       3.878400    0.734000    1.548300
C       5.299100    0.754600    1.571200
C       6.009700    1.734200    0.800400
C       6.004600   -0.170600    2.325900
C       7.425600    1.724000    0.837400
C       5.360400    2.707300    0.004500
C       7.406200   -0.165400    2.348600
C       8.111600    0.765800    1.618800
C       8.152200    2.668800    0.077300
C       6.086700    3.623600   -0.718600
C       7.493600    3.604700   -0.686100
H       5.458900   -0.913600    2.897000
H       4.275400    2.720600   -0.021600
H       7.954700   -0.899300    2.929100
C       9.635800    2.646200    0.076900
H       5.574800    4.367900   -1.320200
H       8.079500    4.315900   -1.258800
N      10.259200    1.693800    0.886500
O      10.299900    3.416600   -0.590000
C       9.594200    0.731200    1.644800
C      11.721100    1.689000    0.872500
O      10.206500   -0.104100    2.288800
H      12.082300    2.707100    1.020400
H      12.060200    1.038600    1.675600
H      12.076000    1.316000   -0.091000
H     -12.037200    1.681500   -1.269300

124
Dimer_C_ground_state_optimized
C     -12.532600    0.948500    0.725700
H     -12.762000    0.155000    1.432900
H     -12.840100    0.667900   -0.283900
N     -11.089400    1.163500    0.744900
C     -10.300100    0.366500    1.570400
C     -10.611800    2.168100   -0.102400
O     -10.790400   -0.478900    2.299700
O     -11.387700    2.836100   -0.756700
C      -9.143700    2.373500   -0.144200
C      -8.290000    1.580100    0.656400
C      -8.621800    3.337400   -0.974800
C      -6.888500    1.771100    0.589500
C      -8.833200    0.587100    1.505600
C      -7.229800    3.541800   -1.031700
C      -6.381700    2.774500   -0.270300
C      -6.045600    0.926900    1.383100
C      -8.001600   -0.199100    2.270100
C      -6.609000   -0.031300    2.207600
H      -9.302800    3.928900   -1.577600
H      -6.827600    4.308500   -1.686300
H      -5.307800    2.922800   -0.320900
C      -4.628800    1.059100    1.300300
H      -8.440900   -0.961400    2.905000
H      -5.961400   -0.672400    2.795100
C      -3.427100    1.172700    1.200800
C      -2.012600    1.318500    1.085900
C      -1.147100    0.488500    1.812300
C      -1.470000    2.298000    0.240300
C      -0.098300    2.443100    0.125000
C       0.225300    0.632300    1.695600
C       0.767200    1.610200    0.850000
H      -2.136300    2.944900   -0.321100
H       0.318500    3.201300   -0.529800
H      -1.564200   -0.276900    2.457900
H       0.891200   -0.021200    2.248700
C       2.180200    1.752400    0.712500
C       3.376600    1.886900    0.579000
C       4.781700    2.078300    0.432200
C       5.706900    1.263400    1.161200
C       5.254500    3.071200   -0.410300
C       7.093000    1.508100    1.001600
C       5.297600    0.217700    2.022800
C       6.631300    3.301900   -0.553200
C       7.539300    2.537200    0.142000
C       8.031500    0.707400    1.694300
C       6.226300   -0.541900    2.692000
C       7.603800   -0.300100    2.527100
H       4.544800    3.682900   -0.957000
H       4.236000    0.022000    2.136700
H       6.999900    4.083900   -1.208600
C       9.489000    0.921700    1.508500
H       5.901300   -1.345900    3.344100
H       8.344700   -0.908000    3.034800
N       9.869600    1.976000    0.676400
O      10.318800    0.210700    2.047900
C       8.988700    2.798800   -0.028100
C      11.292500    2.250200    0.488000
O       9.414000    3.686600   -0.742100
H      11.848600    1.554600    1.112200
H      11.551800    2.116200   -0.563900
H      11.506600    3.280300    0.778900
H     -13.047900    1.869200    1.005600
C     -11.284800   -2.300500   -0.401200
H     -11.488700   -3.345000   -0.643700
H     -11.847600   -1.639800   -1.056600
N      -9.864600   -2.021900   -0.603400
C      -8.974900   -2.810100    0.128900
C      -9.495200   -0.994500   -1.473100
O      -9.390600   -3.673700    0.877500
O     -10.332400   -0.310500   -2.035600
C      -8.040100   -0.774000   -1.670200
C      -7.092900   -1.542100   -0.953000
C      -7.623300    0.207500   -2.538900
C      -5.709300   -1.292100   -1.125900
C      -7.528100   -2.544100   -0.056400
C      -6.248400    0.454900   -2.716500
C      -5.311400   -0.273600   -2.024600
C      -4.775100   -2.074700   -0.373400
C      -6.611600   -3.277400    0.661000
C      -5.237000   -3.041800    0.504300
H      -8.370900    0.790600   -3.065600
H      -5.932100    1.238400   -3.397100
H      -4.251800   -0.073800   -2.149500
C      -3.372100   -1.877900   -0.532800
H      -6.971800   -4.038900    1.344600
H      -4.520700   -3.629200    1.068600
C      -2.177500   -1.738300   -0.676900
C      -0.766300   -1.589400   -0.825800
C       0.108900   -2.417200   -0.106400
C      -0.235700   -0.609600   -1.676300
C       1.135100   -0.459000   -1.803500
C       1.478900   -2.265500   -0.232600
C       2.010200   -1.284400   -1.083400
H      -0.909000    0.040300   -2.224500
H       1.543300    0.307700   -2.453100
H      -0.299200   -3.176700    0.552400
H       2.152700   -2.908500    0.324500
C       3.423100   -1.133100   -1.209600
C       4.623800   -1.015900   -1.317500
C       6.040000   -0.881400   -1.406800
C       6.887900   -1.751900   -0.647700
C       6.598100    0.104400   -2.201900
C       8.289000   -1.558400   -0.717000
C       6.386500   -2.783500    0.181100
C       7.990300    0.274500   -2.267600
C       8.826800   -0.537100   -1.535400
C       9.147700   -2.378400    0.050800
C       7.239300   -3.575400    0.911500
C       8.631100   -3.369300    0.852300
H       5.946700    0.765600   -2.762400
H       5.313000   -2.933900    0.233300
H       8.425600    1.058000   -2.878900
C      10.615700   -2.173500    0.004500
H       6.841300   -4.363400    1.542800
H       9.315900   -3.980700    1.430500
N      11.087900   -1.139400   -0.810000
O      11.396100   -2.865700    0.627400
C      10.293300   -0.314100   -1.602100
C      12.532000   -0.929900   -0.798500
O      10.779000    0.556200   -2.304600
H      13.041000   -1.837900   -1.127400
H      12.755700   -0.105200   -1.471200
H      12.853200   -0.697700    0.219000
H     -11.545500   -2.119500    0.643400

124
Dimer_C_first_excited_state_optimized
C     -11.680600   -1.432400   -0.525100
H     -12.041100   -0.872800   -1.384900
H     -12.011400   -0.969300    0.406900
N     -10.220700   -1.437700   -0.578200
C      -9.580900   -0.768100   -1.628600
C      -9.576900   -2.149900    0.433000
O     -10.221800   -0.165600   -2.477100
O     -10.222500   -2.698800    1.308500
C      -8.100000   -2.205200    0.380000
C      -7.400300   -1.551600   -0.654100
C      -7.421100   -2.908000    1.360600
C      -5.982000   -1.606600   -0.678600
C      -8.107400   -0.827900   -1.647200
C      -6.025400   -2.960000    1.336300
C      -5.316500   -2.313600    0.337200
C      -5.287200   -0.908200   -1.734300
C      -7.412500   -0.195400   -2.678900
C      -6.028800   -0.223700   -2.719400
H      -7.995300   -3.400600    2.137500
H      -5.492200   -3.507100    2.107400
H      -4.231900   -2.348600    0.326600
C      -3.891000   -0.921600   -1.764400
H      -7.984700    0.341100   -3.428100
H      -5.495600    0.282900   -3.516600
C      -2.668600   -0.966400   -1.718600
C      -1.272600   -1.095100   -1.619000
C      -0.396100   -0.471200   -2.533800
C      -0.722100   -1.856300   -0.563100
C       0.641300   -1.989500   -0.430900
C       0.971100   -0.604500   -2.396800
C       1.514500   -1.361200   -1.340700
H      -1.389800   -2.331200    0.147700
H       1.058900   -2.567100    0.386600
H      -0.810600    0.112200   -3.349300
H       1.639900   -0.125600   -3.104600
C       2.914600   -1.509200   -1.171100
C       4.097400   -1.676900   -0.954200
C       5.472500   -1.908700   -0.680900
C       6.485800   -1.092800   -1.281100
C       5.834300   -2.932500    0.183700
C       7.841000   -1.366500   -0.974600
C       6.191000   -0.018100   -2.153500
C       7.180400   -3.178500    0.485800
C       8.172300   -2.408500   -0.079900
C       8.863700   -0.576500   -1.552000
C       7.198700    0.738300   -2.700500
C       8.546200    0.457500   -2.402200
H       5.058300   -3.544300    0.631000
H       5.152000    0.204300   -2.375400
H       7.462100   -3.970700    1.171200
C      10.290200   -0.838200   -1.233200
H       6.959200    1.568000   -3.356900
H       9.348900    1.057100   -2.818700
N      10.552900   -1.855800   -0.318400
O      11.189900   -0.184500   -1.733100
C       9.586400   -2.661200    0.286900
C      11.930200   -2.073000    0.114700
O       9.911000   -3.527700    1.076000
H      12.576200   -1.456700   -0.506100
H      12.022100   -1.787400    1.165200
H      12.185400   -3.128000    0.006800
H     -12.050300   -2.459400   -0.556700
C     -11.917500    2.079500   -0.276200
H     -12.112700    3.153800   -0.301200
H     -12.591300    1.590100    0.423100
N     -10.549800    1.833200    0.170500
C      -9.543400    2.351100   -0.646300
C     -10.337000    1.127800    1.355100
O      -9.823700    3.007300   -1.633600
O     -11.269100    0.733600    2.035800
C      -8.925600    0.869800    1.733900
C      -7.869000    1.342100    0.926800
C      -8.656800    0.153500    2.889000
C      -6.525600    1.064200    1.293000
C      -8.150800    2.064200   -0.255000
C      -7.333700   -0.110700    3.254700
C      -6.284000    0.335200    2.467600
C      -5.471800    1.543200    0.429800
C      -7.117500    2.558700   -1.048000
C      -5.800300    2.297300   -0.716000
H      -9.490500   -0.207000    3.481400
H      -7.128200   -0.677900    4.156400
H      -5.258200    0.117700    2.749100
C      -4.125100    1.289900    0.701200
H      -7.373700    3.127400   -1.934600
H      -4.993900    2.659900   -1.344300
C      -2.930300    1.100900    0.891300
C      -1.539900    0.996300    1.071300
C      -0.674500    1.642000    0.159300
C      -0.976600    0.262600    2.138000
C       0.393600    0.184200    2.289000
C       0.690600    1.565400    0.315700
C       1.251900    0.831800    1.379600
H      -1.634000   -0.235200    2.843400
H       0.821300   -0.378500    3.112100
H      -1.102700    2.196100   -0.668900
H       1.349600    2.055500   -0.392900
C       2.662900    0.764900    1.505800
C       3.876100    0.741000    1.548300
C       5.296800    0.758800    1.572000
C       6.010100    1.736800    0.801800
C       5.999600   -0.168200    2.327100
C       7.425900    1.722900    0.839100
C       5.363400    2.711900    0.006200
C       7.401300   -0.166300    2.350400
C       8.109300    0.762900    1.620600
C       8.155100    2.666200    0.079500
C       6.092200    3.626800   -0.716200
C       7.499000    3.604300   -0.683400
H       5.451900   -0.909800    2.897900
H       4.278500    2.728000   -0.020100
H       7.947800   -0.901400    2.931300
C       9.638600    2.639600    0.079700
H       5.582300    4.372800   -1.317500
H       8.086900    4.314400   -1.255500
N      10.259400    1.682800    0.885900
O      10.305300    3.410200   -0.584500
C       9.591800    0.724300    1.647400
C      11.721200    1.675400    0.870900
O      10.201400   -0.110800    2.294100
H      12.086800    2.685500    1.059100
H      12.058100    0.993100    1.647900
H      12.073900    1.339600   -0.106700
H     -12.037100    1.675600   -1.283300

124
Dimer_D_ground_state_optimized
C     -13.653400   -0.333700   -0.770300
H     -13.864200    0.517100   -1.413800
H     -13.985700   -0.134500    0.250400
N     -12.210200   -0.556100   -0.782600
C     -11.413300    0.264500   -1.584600
C     -11.741100   -1.602100    0.018000
O     -11.896600    1.160100   -2.252900
O     -12.524000   -2.275500    0.660700
C     -10.276800   -1.829000    0.040600
C      -9.420000   -1.032200   -0.754400
C      -9.759900   -2.809700    0.853700
C      -8.021600   -1.253500   -0.714500
C      -9.953600   -0.003000   -1.564800
C      -8.370300   -3.032900    0.894500
C      -7.519800   -2.275300    0.127300
C      -7.175300   -0.414700   -1.509900
C      -9.118200    0.791500   -2.316300
C      -7.730500    0.584000   -2.291500
H     -10.440800   -3.396000    1.461200
H      -7.971700   -3.806700    1.542400
H      -6.447500   -2.437400    0.167600
C      -5.761700   -0.590300   -1.471000
H      -9.547500    1.590500   -2.910300
H      -7.078800    1.226600   -2.872900
C      -4.562200   -0.740500   -1.404100
C      -3.151300   -0.918900   -1.299500
C      -2.277200   -0.225400   -2.148700
C      -2.621900   -1.786300   -0.332400
C      -1.253100   -1.963000   -0.223500
C      -0.908600   -0.402800   -2.040100
C      -0.379400   -1.277500   -1.080100
H      -3.297600   -2.314500    0.332400
H      -0.845100   -2.636000    0.523400
H      -2.684700    0.452300   -2.891400
H      -0.234000    0.133900   -2.699000
C       1.030600   -1.464300   -0.970400
C       2.226000   -1.628500   -0.867500
C       3.632500   -1.825900   -0.749700
C       4.542000   -1.005300   -1.492300
C       4.125000   -2.813300    0.086600
C       5.931200   -1.253300   -1.369700
C       4.113300    0.053300   -2.327200
C       5.505700   -3.040000    0.201400
C       6.398700   -2.282100   -0.519900
C       6.851600   -0.457100   -2.089100
C       5.026300    0.825000   -3.006800
C       6.405800    0.566300   -2.892900
H       3.428600   -3.424200    0.650700
H       3.048900    0.248600   -2.414900
H       5.888300   -3.819900    0.851100
C       8.310400   -0.710200   -1.981300
H       4.684700    1.635000   -3.643500
H       7.136700    1.165300   -3.425500
N       8.713100   -1.744400   -1.132100
O       9.130600   -0.059200   -2.601000
C       7.851500   -2.555300   -0.391500
C      10.143400   -2.027200   -1.051400
O       8.283900   -3.443600    0.319800
H      10.688200   -1.096100   -1.199000
H      10.359700   -2.459100   -0.076100
H      10.434800   -2.735000   -1.832700
H     -14.168800   -1.224800   -1.134500
C     -10.143200    2.028400    1.048100
H     -10.436700    2.730000    1.834200
H     -10.688500    1.096300    1.187700
N      -8.713000    1.745900    1.129700
C      -7.850700    2.555100    0.387900
C      -8.310900    0.713500    1.981400
O      -8.282300    3.441900   -0.325700
O      -9.131700    0.064300    2.602200
C      -6.852200    0.459800    2.090000
C      -5.931300    1.254300    1.369500
C      -6.407100   -0.562500    2.895700
C      -4.542200    1.006000    1.493100
C      -6.398000    2.281800    0.517800
C      -5.027800   -0.821700    3.010400
C      -4.114200   -0.051500    2.329900
C      -3.632100    1.825200    0.749800
C      -5.504400    3.038300   -0.204200
C      -4.123800    2.811500   -0.088200
H      -7.138500   -1.160200    3.429100
H      -4.686800   -1.630800    3.648500
H      -3.050000   -0.247100    2.418200
C      -2.225700    1.627500    0.868400
H      -5.886400    3.817300   -0.855400
H      -3.427000    3.421400   -0.652900
C      -1.030400    1.463300    0.971800
C       0.379600    1.276400    1.081800
C       1.253600    1.962300    0.225800
C       0.908700    0.401200    2.041400
C       2.277300    0.223600    2.150100
C       2.622300    1.785500    0.334800
C       3.151500    0.917500    1.301400
H       0.233900   -0.135900    2.699900
H       2.684500   -0.454600    2.892400
H       0.845700    2.635800   -0.520900
H       3.298100    2.314100   -0.329600
C       4.562400    0.739100    1.405900
C       5.762000    0.588800    1.472300
C       7.175500    0.413300    1.510600
C       8.021500    1.253500    0.716300
C       7.731100   -0.586800    2.290100
C       9.420000    1.032000    0.755000
C       7.519400    2.276900   -0.123400
C       9.118800   -0.794400    2.313900
C       9.953900    0.001300    1.563200
C      10.276400    1.830100   -0.039100
C       8.369500    3.035800   -0.889700
C       9.759200    2.812300   -0.850100
H       7.079600   -1.230400    2.870700
H       6.447000    2.439200   -0.162900
H       9.548400   -1.594500    2.906200
C      11.740600    1.602700   -0.018000
H       7.970700    3.810900   -1.536000
H      10.439700    3.399600   -1.457000
N      12.210000    0.555100    0.780200
O      12.523200    2.277100   -0.660100
C      11.413500   -0.266600    1.581500
C      13.653100    0.332200    0.766300
O      11.897100   -1.163600    2.247700
H      14.169100    1.223000    1.130400
H      13.864300   -0.519000    1.409200
H      13.984400    0.133400   -0.254800
H     -10.357100    2.467200    0.075400

124
Dimer_D_first_excited_state
C     -12.817600    0.970200    0.190400
H     -13.188800    0.211900    0.875600
H     -12.956800    0.647400   -0.844400
N     -11.393800    1.152300    0.452500
C     -10.747900    0.237800    1.279200
C     -10.767500    2.187500   -0.242600
O     -11.363700   -0.648300    1.850300
O     -11.412200    2.918100   -0.971000
C      -9.308400    2.352600   -0.037100
C      -8.596000    1.441200    0.772500
C      -8.652100    3.390500   -0.663100
C      -7.191700    1.570000    0.904700
C      -9.281000    0.385300    1.421400
C      -7.265800    3.545700   -0.500000
C      -6.548400    2.647500    0.258700
C      -6.484300    0.577600    1.670400
C      -8.583400   -0.533700    2.180400
C      -7.192700   -0.448000    2.295300
H      -9.228000    4.074000   -1.278100
H      -6.756800    4.371400   -0.987000
H      -5.473900    2.755100    0.366600
C      -5.077500    0.610900    1.723100
H      -9.129100   -1.341200    2.656900
H      -6.649200   -1.197400    2.859800
C      -3.859400    0.657000    1.682200
C      -2.463800    0.758400    1.554300
C      -1.584300   -0.119000    2.230700
C      -1.914500    1.762100    0.720900
C      -0.554200    1.889300    0.579300
C      -0.221200    0.008200    2.089200
C       0.328200    1.018300    1.263900
H      -2.585900    2.431900    0.193700
H      -0.136900    2.658600   -0.061800
H      -2.000100   -0.894500    2.865300
H       0.449100   -0.667900    2.609400
C       1.712300    1.173300    1.098900
C       2.902100    1.374700    0.901400
C       4.247700    1.701700    0.663100
C       5.324900    0.966300    1.270400
C       4.540900    2.785900   -0.173700
C       6.654500    1.406800    1.044500
C       5.118400   -0.173100    2.075200
C       5.853900    3.190000   -0.394600
C       6.905300    2.521000    0.213000
C       7.734200    0.711600    1.636600
C       6.185600   -0.843300    2.633000
C       7.501000   -0.400100    2.417300
H       3.721000    3.324600   -0.636500
H       4.102100   -0.517800    2.242500
H       6.078600    4.037900   -1.032600
C       9.131500    1.156200    1.410800
H       6.013200   -1.726100    3.239900
H       8.348000   -0.924900    2.845600
N       9.307400    2.316900    0.656900
O      10.084500    0.545100    1.865900
C       8.287500    2.993200   -0.012800
C      10.663800    2.820700    0.446600
O       8.546000    3.937100   -0.740300
H      11.323800    2.294800    1.132600
H      10.978600    2.633700   -0.581900
H      10.677200    3.893900    0.640100
H     -13.340300    1.915700    0.339300
C     -10.663700   -2.820700   -0.442600
H     -10.679000   -3.893100   -0.641400
H     -11.325200   -2.290800   -1.124100
N      -9.307500   -2.317200   -0.654300
C      -8.287400   -2.993600    0.015100
C      -9.131800   -1.157400   -1.409500
O      -8.545700   -3.937300    0.742900
O     -10.084700   -0.546600   -1.865000
C      -7.734500   -0.713000   -1.635900
C      -6.654600   -1.407800   -1.043700
C      -7.501500    0.398300   -2.417200
C      -5.325100   -0.967400   -1.270100
C      -6.905200   -2.521600   -0.211400
C      -6.186100    0.841400   -2.633500
C      -5.118800    0.171500   -2.075500
C      -4.247700   -1.702600   -0.662700
C      -5.853700   -3.190300    0.396200
C      -4.540800   -2.786400    0.174800
H      -8.348500    0.922800   -2.845800
H      -6.013800    1.723800   -3.240900
H      -4.102500    0.516100   -2.243200
C      -2.902200   -1.375700   -0.901400
H      -6.078300   -4.037900    1.034700
H      -3.720700   -3.324900    0.637600
C      -1.712400   -1.174400   -1.099100
C      -0.328400   -1.019400   -1.264300
C       0.554100   -1.890300   -0.579700
C       0.220900   -0.009200   -2.089600
C       1.584000    0.118200   -2.231200
C       1.914400   -1.762900   -0.721500
C       2.463500   -0.759100   -1.554800
H      -0.449500    0.666800   -2.609900
H       1.999600    0.893700   -2.865800
H       0.137000   -2.659600    0.061400
H       2.585900   -2.432600   -0.194200
C       3.859200   -0.657400   -1.682600
C       5.077300   -0.610900   -1.723600
C       6.484100   -0.577100   -1.670900
C       7.191900   -1.569400   -0.905600
C       7.192000    0.449000   -2.295600
C       8.596200   -1.440100   -0.773500
C       6.549100   -2.647200   -0.259700
C       8.582600    0.535200   -2.180800
C       9.280700   -0.383700   -1.422300
C       9.309000   -2.351400    0.035800
C       7.267000   -3.545300    0.498800
C       8.653200   -3.389700    0.661700
H       6.648100    1.198300   -2.859800
H       5.474600   -2.755200   -0.367400
H       9.128000    1.343100   -2.657100
C      10.768100   -2.185800    0.241000
H       6.758300   -4.371200    0.985800
H       9.229500   -4.073100    1.276500
N      11.393900   -1.150100   -0.453700
O      11.413400   -2.916600    0.968800
C      10.747600   -0.235700   -1.280200
C      12.817700   -0.967600   -0.191700
O      11.362900    0.650800   -1.851200
H      13.341100   -1.912200   -0.343800
H      13.188000   -0.207000   -0.874800
H      12.957100   -0.647900    0.843900
H     -10.975200   -2.638600    0.587700

124
Dimer_E_ground_state_optimized
C      13.653500    0.329900   -0.771000
H      13.863700   -0.522600   -1.412400
H      13.985900    0.133300    0.250100
N      12.210300    0.552800   -0.783500
C      11.413300   -0.267500   -1.585600
C      11.741600    1.599800    0.015900
O      11.896500   -1.163200   -2.253900
O      12.524800    2.273600    0.658000
C      10.277400    1.827500    0.038200
C       9.420400    1.030200   -0.756100
C       9.760900    2.809200    0.850200
C       8.022000    1.252000   -0.716400
C       9.953600    0.000200   -1.565700
C       8.371400    3.033000    0.890700
C       7.520600    2.275000    0.124300
C       7.175400    0.412800   -1.511000
C       9.117900   -0.794700   -2.316500
C       7.730200   -0.586800   -2.291700
H      10.442000    3.395800    1.457200
H       7.973100    3.807700    1.537900
H       6.448300    2.437500    0.164500
C       5.761900    0.588800   -1.471900
H       9.546900   -1.594200   -2.909900
H       7.078300   -1.229800   -2.872400
C       4.562400    0.739300   -1.404900
C       3.151600    0.918000   -1.300400
C       2.277200    0.224200   -2.149000
C       2.622400    1.786200   -0.333800
C       1.253700    1.963200   -0.224800
C       0.908700    0.402000   -2.040300
C       0.379700    1.277300   -1.080800
H       3.298300    2.314800    0.330500
H       0.846000    2.636800    0.521700
H       2.684400   -0.454100   -2.891300
H       0.233900   -0.135100   -2.698800
C      -1.030300    1.464300   -0.970900
C      -2.225600    1.628500   -0.867600
C      -3.632100    1.826000   -0.749300
C      -4.541900    1.006300   -1.492400
C      -4.124100    2.812700    0.088100
C      -5.931100    1.254400   -1.369100
C      -4.113600   -0.051700   -2.328500
C      -5.504700    3.039400    0.203700
C      -6.398100    2.282400   -0.518100
C      -6.851800    0.459200   -2.089100
C      -5.027000   -0.822400   -3.008500
C      -6.406400   -0.563500   -2.894100
H      -3.427400    3.423000    0.652600
H      -3.049400   -0.247100   -2.416600
H      -5.887000    3.818700    0.854300
C      -8.310500    0.712600   -1.980800
H      -4.685800   -1.631900   -3.646100
H      -7.137600   -1.161800   -3.427100
N      -8.712800    1.745700   -1.130100
O      -9.131100    0.062600   -2.601100
C      -7.850800    2.555600   -0.388700
C     -10.143100    2.028300   -1.048700
O      -8.282700    3.443000    0.324000
H     -10.688200    1.096600   -1.191300
H     -10.357700    2.464400   -0.074900
H     -10.435900    2.732400   -1.832900
H      14.169200    1.219900   -1.137700
C      10.143300   -2.024700    1.052800
H      10.436300   -2.727700    1.837900
H      10.687900   -1.092600    1.194400
N       8.712900   -1.742700    1.133600
C       7.851300   -2.553300    0.392500
C       8.310000   -0.709300    1.983700
O       8.283700   -3.441000   -0.319500
O       9.130200   -0.059000    2.604200
C       6.851200   -0.456100    2.091400
C       5.930900   -1.251900    1.371400
C       6.405200    0.566800    2.895700
C       4.541700   -1.004000    1.494000
C       6.398500   -2.280300    0.521200
C       5.025700    0.825500    3.009500
C       4.112800    0.054200    2.329400
C       3.632300   -1.824400    0.751100
C       5.505500   -3.038000   -0.200500
C       4.124800   -2.811400   -0.085600
H       7.136100    1.165500    3.428800
H       4.684100    1.635100    3.646600
H       3.048500    0.249400    2.417000
C       2.225800   -1.627100    0.868800
H       5.888200   -3.817600   -0.850600
H       3.428500   -3.422200   -0.650000
C       1.030300   -1.463100    0.971800
C      -0.379700   -1.276500    1.081300
C      -1.253300   -1.962000    0.224500
C      -0.909200   -0.401900    2.041200
C      -2.277900   -0.224600    2.149600
C      -2.622100   -1.785400    0.333200
C      -3.151700   -0.918100    1.300200
H      -0.234800    0.134900    2.700300
H      -2.685500    0.453100    2.892200
H      -0.845100   -2.634900   -0.522400
H      -3.297600   -2.313700   -0.331700
C      -4.562600   -0.740000    1.404500
C      -5.762200   -0.589900    1.471200
C      -7.175800   -0.414600    1.509800
C      -8.021800   -1.254200    0.714800
C      -7.731400    0.584700    2.290300
C      -9.420200   -1.033000    0.754000
C      -7.519600   -2.276800   -0.125900
C      -9.119100    0.792200    2.314300
C      -9.954200   -0.003000    1.563100
C     -10.276600   -1.830500   -0.040800
C      -8.369700   -3.035000   -0.892800
C      -9.759400   -2.811800   -0.852800
H      -7.080000    1.228000    2.871300
H      -6.447200   -2.438800   -0.165600
H      -9.548700    1.591700    2.907300
C     -11.740800   -1.603400   -0.019200
H      -7.970800   -3.809400   -1.539900
H     -10.439900   -3.398700   -1.460100
N     -12.210300   -0.556400    0.779800
O     -12.523500   -2.277600   -0.661400
C     -11.413900    0.264500    1.581900
C     -13.653500   -0.333800    0.766400
O     -11.897600    1.160600    2.249300
H     -14.169200   -1.224100    1.132200
H     -13.864400    0.518400    1.408100
H     -13.985300   -0.136700   -0.254800
H      10.358100   -2.461900    0.079700

124
Dimer_E_first_excited_state
C     -12.818400    0.970300    0.192600
H     -13.189400    0.211800    0.877700
H     -12.958300    0.648100   -0.842100
N     -11.394400    1.152100    0.454000
C     -10.748400    0.237400    1.280500
C     -10.768100    2.187000   -0.241500
O     -11.364100   -0.648500    1.851900
O     -11.413000    2.917700   -0.969700
C      -9.308900    2.351900   -0.036500
C      -8.596500    1.440500    0.773000
C      -8.652700    3.389700   -0.662700
C      -7.192100    1.569200    0.904800
C      -9.281400    0.384600    1.422100
C      -7.266400    3.544800   -0.499900
C      -6.548900    2.646600    0.258600
C      -6.484600    0.576700    1.670300
C      -8.583600   -0.534500    2.180800
C      -7.192900   -0.449000    2.295200
H      -9.228700    4.073300   -1.277600
H      -6.757400    4.370400   -0.987200
H      -5.474300    2.754000    0.366200
C      -5.077800    0.610000    1.722800
H      -9.129200   -1.342000    2.657300
H      -6.649300   -1.198400    2.859600
C      -3.859700    0.656200    1.681700
C      -2.464000    0.757900    1.553900
C      -1.584400   -0.119400    2.230300
C      -1.914900    1.761700    0.720700
C      -0.554600    1.889200    0.579100
C      -0.221300    0.008000    2.088900
C       0.327900    1.018300    1.263700
H      -2.586400    2.431400    0.193400
H      -0.137400    2.658500   -0.061900
H      -2.000100   -0.895000    2.864800
H       0.449100   -0.668000    2.609100
C       1.712000    1.173500    1.098700
C       2.901800    1.375000    0.901300
C       4.247400    1.702000    0.663000
C       5.324600    0.966600    1.270400
C       4.540600    2.786000   -0.174000
C       6.654200    1.407100    1.044500
C       5.118100   -0.172600    2.075400
C       5.853600    3.190000   -0.394900
C       6.905000    2.521100    0.212700
C       7.733900    0.712100    1.636800
C       6.185200   -0.842700    2.633500
C       7.500700   -0.399500    2.417600
H       3.720700    3.324600   -0.636900
H       4.101800   -0.517200    2.242800
H       6.078400    4.037800   -1.033100
C       9.131200    1.156500    1.410800
H       6.012800   -1.725300    3.240600
H       8.347600   -0.924200    2.846200
N       9.307100    2.316700    0.656300
O      10.084100    0.545500    1.866200
C       8.287200    2.993300   -0.013200
C      10.663500    2.820300    0.445400
O       8.545800    3.937200   -0.740700
H      11.324300    2.291900    1.128700
H      10.976500    2.636200   -0.584200
H      10.678100    3.893000    0.642100
H     -13.340800    1.915900    0.342300
C     -10.663400   -2.820500   -0.444200
H     -10.677200   -3.893900   -0.637100
H     -11.323700   -2.294900   -1.130100
N      -9.307000   -2.317200   -0.655600
C      -8.286900   -2.993500    0.013900
C      -9.131400   -1.156800   -1.409800
O      -8.545300   -3.937100    0.741800
O     -10.084400   -0.545600   -1.864600
C      -7.734100   -0.712500   -1.636500
C      -6.654200   -1.407500   -1.044500
C      -7.501100    0.399000   -2.417600
C      -5.324700   -0.967100   -1.271000
C      -6.904800   -2.521400   -0.212500
C      -6.185700    0.842100   -2.634000
C      -5.118400    0.172000   -2.076200
C      -4.247300   -1.702300   -0.663700
C      -5.853200   -3.190200    0.394900
C      -4.540300   -2.786300    0.173500
H      -8.348200    0.923700   -2.845900
H      -6.013500    1.724600   -3.241200
H      -4.102100    0.516600   -2.243900
C      -2.901800   -1.375300   -0.902300
H      -6.077800   -4.037900    1.033300
H      -3.720200   -3.324800    0.636300
C      -1.712000   -1.174000   -1.099800
C      -0.327900   -1.018900   -1.264800
C       0.554500   -1.889900   -0.580200
C       0.221500   -0.008600   -2.089900
C       1.584600    0.118800   -2.231200
C       1.914800   -1.762500   -0.721700
C       2.464000   -0.758500   -1.554800
H      -0.448900    0.667500   -2.610100
H       2.000300    0.894400   -2.865600
H       0.137200   -2.659200    0.060800
H       2.586200   -2.432200   -0.194400
C       3.859700   -0.656900   -1.682400
C       5.077800   -0.610600   -1.723300
C       6.484600   -0.576900   -1.670600
C       7.192200   -1.569300   -0.905100
C       7.192700    0.449000   -2.295400
C       8.596600   -1.440200   -0.773000
C       6.549200   -2.647000   -0.259200
C       8.583300    0.535000   -2.180600
C       9.281200   -0.383900   -1.421800
C       9.309200   -2.351500    0.036500
C       7.266900   -3.545200    0.499300
C       8.653200   -3.389600    0.662400
H       6.649000    1.198300   -2.859800
H       5.474800   -2.754800   -0.367000
H       9.128800    1.342700   -2.657000
C      10.768300   -2.186100    0.241800
H       6.758100   -4.370900    0.986300
H       9.229300   -4.073100    1.277200
N      11.394200   -1.150400   -0.452900
O      11.413300   -2.916800    0.969800
C      10.748100   -0.236100   -1.279600
C      12.818000   -0.968000   -0.190800
O      11.363600    0.650200   -1.850700
H      13.341100   -1.913100   -0.340900
H      13.188800   -0.208700   -0.875200
H      12.957200   -0.646400    0.844300
H     -10.977600   -2.632900    0.584300

