26
eq-g HF/6-31G*
H        0.316400      2.019900      0.219600
C       -0.264500      1.122900      0.415700
C       -2.584000      0.114700      0.288200
C       -0.540400     -1.322600     -0.131400
C       -2.013500     -1.081300     -0.478700
C        0.304800     -0.066900     -0.378000
C       -1.736500      1.370100      0.066400
H       -2.607500     -0.118600      1.351600
H       -0.472700     -1.622800      0.911600
H       -2.106800     -0.899100     -1.548300
H        0.196800      0.171500     -1.433500
H       -1.813300      1.675600     -0.976100
H       -0.183100      0.924500      1.482300
H       -3.612100      0.298100     -0.012400
H       -0.136200     -2.138500     -0.721500
H       -2.594400     -1.974700     -0.266500
H       -2.124600      2.194400      0.658600
N        1.729100     -0.333900     -0.188900
C        2.171400     -0.523500      1.175700
H        1.537400     -1.233100      1.690500
H        2.194700      0.398200      1.762100
H        3.176300     -0.932100      1.168600
C        2.596800      0.577200     -0.901200
H        3.616100      0.207400     -0.863300
H        2.600900      1.593200     -0.497500
H        2.304200      0.630300     -1.943600

26
eq-a HF/6-31G*
H       -0.167100      0.048100      2.149400
C        0.174200     -0.457200      1.254300
C       -0.021500     -2.651600      0.000000
C        0.174200     -0.457200     -1.254300
C       -0.416400     -1.870600     -1.250900
C       -0.199400      0.350500      0.000000
C       -0.416400     -1.870600      1.250900
H        1.054400     -2.818400      0.000000
H        1.259400     -0.509900     -1.313900
H       -1.502300     -1.807700     -1.305300
H       -1.289500      0.485800      0.000000
H       -1.502300     -1.807700      1.305300
H        1.259400     -0.509900      1.313900
H       -0.491000     -3.631700      0.000000
H       -0.167100      0.048100     -2.149400
H       -0.093700     -2.396100     -2.145500
H       -0.093700     -2.396100      2.145500
N        0.458700      1.661600      0.000000
C        0.174200      2.448200      1.186200
H        0.589400      1.988200      2.071000
H       -0.897000      2.603900      1.350300
H        0.639100      3.421300      1.087200
C        0.174200      2.448200     -1.186200
H        0.639100      3.421300     -1.087200
H       -0.897000      2.603900     -1.350300
H        0.589400      1.988200     -2.071000

26
ax-a HF/6-31G*
H        0.504500      0.710900      2.155900
C        0.917700      0.310900      1.237800
C        1.556200     -1.797900      0.000000
C        0.917700      0.310900     -1.237800
C        0.917700     -1.220600     -1.267100
C        0.193600      0.869200      0.000000
C        0.917700     -1.220600      1.267100
H        2.620500     -1.565300      0.000000
H        1.944800      0.667600     -1.198200
H       -0.102400     -1.581700     -1.355300
H       -0.102400     -1.581700      1.355300
H        1.944800      0.667600      1.198200
H        1.476400     -2.881800      0.000000
H        0.504500      0.710900     -2.155900
H        1.455400     -1.570100     -2.145000
H        1.455400     -1.570100      2.145000
H        0.312600      1.959200      0.000000
N       -1.235300      0.537700      0.000000
C       -1.927500      1.003500      1.186700
H       -1.573300      0.494900      2.071800
H       -2.983800      0.782300      1.094000
H       -1.823100      2.081400      1.346700
C       -1.927500      1.003500     -1.186700
H       -1.573300      0.494900     -2.071800
H       -1.823100      2.081400     -1.346700
H       -2.983800      0.782300     -1.094000

26
ax-g HF/6-31G*
H       -0.127800     -2.181300     -0.760900
C       -0.643000     -1.229400     -0.833100
C       -2.412800      0.245400      0.222500
C       -0.252500      1.281700     -0.590500
C       -1.358600      1.324700      0.471900
C        0.411300     -0.100800     -0.807500
C       -1.773500     -1.143700      0.201700
H       -2.902600      0.433500     -0.732100
H       -0.696100      1.580100     -1.539100
H       -0.941700      1.194200      1.466000
H       -1.412400     -1.384900      1.196500
H       -1.109100     -1.202100     -1.816600
H       -3.187200      0.291600      0.983600
H        0.507100      2.025900     -0.369700
H       -1.821400      2.308300      0.461700
H       -2.522000     -1.895300     -0.035700
H        0.826300     -0.079700     -1.808800
N        1.572000     -0.417000      0.030000
C        2.772300      0.286000     -0.366100
H        2.943300      0.163900     -1.429400
H        3.624700     -0.136300      0.155300
H        2.752700      1.357300     -0.147500
C        1.410100     -0.390500      1.466400
H        0.560600     -0.983800      1.770000
H        1.292200      0.614500      1.878400
H        2.290100     -0.827900      1.926400

26
eq-g B3LYP/6-31G*
H        0.326600      2.028500      0.248800
C       -0.261900      1.120400      0.432000
C       -2.591400      0.112800      0.298300
C       -0.545300     -1.324500     -0.161600
C       -2.024600     -1.073000     -0.497200
C        0.305200     -0.061600     -0.389100
C       -1.741200      1.376000      0.097000
H       -2.607500     -0.144500      1.368000
H       -0.472100     -1.642100      0.888200
H       -2.122100     -0.865600     -1.573300
H        0.195200      0.201500     -1.452100
H       -1.823500      1.703200     -0.950400
H       -0.170800      0.897000      1.504500
H       -3.632500      0.304000      0.007800
H       -0.138500     -2.141200     -0.769200
H       -2.612600     -1.978900     -0.301900
H       -2.130400      2.199400      0.709600
N        1.742300     -0.337800     -0.214100
C        2.176300     -0.593900      1.152300
H        1.549100     -1.359700      1.617200
H        2.167200      0.299600      1.805600
H        3.204000     -0.975800      1.134000
C        2.604200      0.638200     -0.863300
H        3.638300      0.273400     -0.851200
H        2.602200      1.638400     -0.387500
H        2.303500      0.761300     -1.909800

26
eq-a B3LYP/6-31G*
H        0.039400     -2.164100      0.158000
C       -0.443200     -1.259200     -0.224600
C       -2.653400     -0.000000     -0.221200
C       -0.443200      1.259200     -0.224600
C       -1.908100      1.256800      0.240100
C        0.329400      0.000000      0.222900
C       -1.908100     -1.256800      0.240100
H       -2.725400     -0.000000     -1.318800
H       -0.398700      1.314000     -1.321800
H       -1.940400      1.312100      1.338400
H        0.360900      0.000000      1.335500
H       -1.940400     -1.312100      1.338500
H       -0.398700     -1.313900     -1.321800
H       -3.682000     -0.000000      0.162000
H        0.039400      2.164100      0.158000
H       -2.409100      2.160600     -0.129400
H       -2.409100     -2.160600     -0.129400
N        1.707600      0.000000     -0.312200
C        2.464800     -1.191000      0.065500
H        2.029500     -2.091000     -0.373700
H        2.531800     -1.339000      1.162500
H        3.485000     -1.101800     -0.321700
C        2.464800      1.191000      0.065500
H        3.485000      1.101800     -0.321700
H        2.531800      1.339000      1.162500
H        2.029600      2.091000     -0.373700

26
ax-a B3LYP/6-31G*
H       -0.023600     -2.170200      0.868300
C        0.556600     -1.244600      0.795000
C        2.332100      0.000000     -0.520700
C        0.556600      1.244600      0.795000
C        1.471900      1.271200     -0.439300
C       -0.359000     -0.000000      0.815500
C        1.471900     -1.271200     -0.439300
H        3.051800      0.000000      0.312100
H        1.173000      1.207400      1.704100
H        0.855700      1.351600     -1.343600
H        0.855700     -1.351600     -1.343600
H        1.173000     -1.207400      1.704100
H        2.925400      0.000000     -1.444300
H       -0.023600      2.170200      0.868300
H        2.114300      2.160900     -0.408300
H        2.114300     -2.160900     -0.408300
H       -0.920400     -0.000000      1.774000
N       -1.316800      0.000000     -0.311200
C       -2.159100     -1.192500     -0.334000
H       -1.564900     -2.090400     -0.518700
H       -2.880800     -1.105700     -1.152700
H       -2.729000     -1.343400      0.605100
C       -2.159100      1.192500     -0.334000
H       -1.564900      2.090400     -0.518700
H       -2.729000      1.343400      0.605100
H       -2.880800      1.105700     -1.152700

26
ax-g B3LYP/6-31G*
H       -0.138400     -2.147300     -0.897600
C       -0.655900     -1.181000     -0.910100
C       -2.409900      0.249000      0.253700
C       -0.246700      1.321700     -0.529400
C       -1.341300      1.309400      0.551800
C        0.409800     -0.057700     -0.828700
C       -1.779600     -1.145800      0.142800
H       -2.913200      0.498300     -0.693000
H       -0.702300      1.678500     -1.465100
H       -0.903700      1.112600      1.539000
H       -1.403200     -1.446800      1.128700
H       -1.133200     -1.095400     -1.896900
H       -3.185000      0.256400      1.030800
H        0.530000      2.054800     -0.276700
H       -1.801200      2.304700      0.612500
H       -2.543400     -1.887100     -0.126900
H        0.831800      0.019800     -1.839000
N        1.582500     -0.433800     -0.011400
C        2.766500      0.352700     -0.321700
H        2.942600      0.353100     -1.403200
H        3.639500     -0.102100      0.161800
H        2.717400      1.407200      0.015100
C        1.403100     -0.546400      1.428500
H        0.561100     -1.200800      1.662200
H        1.244300      0.420000      1.944600
H        2.302900     -1.000400      1.861700

26
eq-g B3LYP-D3/6-31G*
H        0.340800      2.019200      0.256000
C       -0.255300      1.115200      0.432700
C       -2.585000      0.117900      0.301900
C       -0.548400     -1.325600     -0.160300
C       -2.025400     -1.067600     -0.499200
C        0.304600     -0.066200     -0.392400
C       -1.731900      1.378300      0.094700
H       -2.589900     -0.140700      1.371300
H       -0.479200     -1.634700      0.892100
H       -2.117900     -0.852000     -1.574000
H        0.189400      0.197300     -1.454800
H       -1.810300      1.697700     -0.955400
H       -0.168800      0.882500      1.503400
H       -3.627900      0.311700      0.020200
H       -0.141900     -2.146700     -0.761900
H       -2.618500     -1.971100     -0.309700
H       -2.118600      2.206400      0.702300
N        1.740700     -0.345300     -0.218800
C        2.166800     -0.593000      1.152300
H        1.534800     -1.353500      1.619100
H        2.153200      0.306600      1.796800
H        3.193900     -0.976700      1.144000
C        2.599500      0.638900     -0.860600
H        3.636400      0.281900     -0.845200
H        2.586400      1.636400     -0.379000
H        2.303000      0.765000     -1.907900

26
eq-a B3LYP-D3/6-31G*
H       -0.040600      2.163600      0.156100
C        0.442700      1.258800     -0.225300
C        2.649300     -0.000000     -0.225200
C        0.442700     -1.258800     -0.225300
C        1.905800     -1.255000      0.243000
C       -0.329600      0.000000      0.221500
C        1.905800      1.255000      0.243000
H        2.708400     -0.000000     -1.323600
H        0.399800     -1.310700     -1.322500
H        1.933500     -1.300100      1.342000
H       -0.361200      0.000000      1.334400
H        1.933500      1.300200      1.342000
H        0.399800      1.310700     -1.322500
H        3.681100     -0.000000      0.148700
H       -0.040600     -2.163600      0.156200
H        2.408000     -2.161100     -0.118600
H        2.408100      2.161100     -0.118600
N       -1.706600      0.000000     -0.315200
C       -2.460600      1.192100      0.066300
H       -2.030800      2.090200     -0.382600
H       -2.511700      1.344000      1.163700
H       -3.485700      1.103100     -0.307400
C       -2.460600     -1.192100      0.066300
H       -3.485700     -1.103100     -0.307400
H       -2.511700     -1.344000      1.163700
H       -2.030800     -2.090200     -0.382600

26
ax-a B3LYP-D3/6-31G*
H       -0.018200     -2.169200      0.899000
C        0.560300     -1.244100      0.809000
C        2.306700      0.000000     -0.539800
C        0.560300      1.244100      0.809000
C        1.447700      1.271500     -0.444900
C       -0.355000     -0.000000      0.830500
C        1.447700     -1.271500     -0.444900
H        3.036500     -0.000000      0.284300
H        1.194600      1.199800      1.705200
H        0.808300      1.344400     -1.333400
H        0.808300     -1.344400     -1.333400
H        1.194500     -1.199800      1.705200
H        2.886500      0.000000     -1.471700
H       -0.018200      2.169200      0.899000
H        2.089000      2.162100     -0.432200
H        2.089000     -2.162100     -0.432200
H       -0.924300     -0.000000      1.784300
N       -1.300300      0.000000     -0.305900
C       -2.137300     -1.195200     -0.338900
H       -1.536600     -2.087900     -0.529200
H       -2.857900     -1.108500     -1.158600
H       -2.706700     -1.355500      0.598800
C       -2.137300      1.195200     -0.338900
H       -1.536600      2.087900     -0.529200
H       -2.706700      1.355500      0.598800
H       -2.857900      1.108500     -1.158600

26
ax-g B3LYP-D3/6-31G*
H       -0.146700     -2.181900     -0.829300
C       -0.659800     -1.214400     -0.871100
C       -2.401600      0.262900      0.241200
C       -0.237300      1.296700     -0.582800
C       -1.327100      1.326700      0.502600
C        0.411400     -0.095400     -0.829300
C       -1.776600     -1.137400      0.185800
H       -2.897200      0.477800     -0.717900
H       -0.696500      1.618500     -1.529100
H       -0.887300      1.156500      1.492900
H       -1.393800     -1.397200      1.180500
H       -1.143300     -1.154800     -1.856900
H       -3.179700      0.304400      1.013900
H        0.543900      2.034200     -0.359600
H       -1.780800      2.326000      0.533400
H       -2.543100     -1.887600     -0.048800
H        0.838300     -0.060500     -1.839600
N        1.574700     -0.444800      0.012400
C        2.768100      0.313500     -0.332900
H        2.955800      0.247900     -1.410500
H        3.633400     -0.115800      0.186300
H        2.720000      1.386400     -0.060000
C        1.379000     -0.455700      1.454800
H        0.515700     -1.067300      1.721200
H        1.241300      0.549200      1.897800
H        2.260600     -0.903200      1.930000

26
eq-g wB97x-D/6-31G*
H        0.347200      2.012400      0.253100
C       -0.249800      1.109800      0.430900
C       -2.574500      0.121700      0.298800
C       -0.547200     -1.322900     -0.154100
C       -2.018400     -1.063900     -0.495300
C        0.304400     -0.069800     -0.390400
C       -1.720300      1.375500      0.091000
H       -2.583200     -0.133800      1.368100
H       -0.481600     -1.628100      0.899400
H       -2.109000     -0.852400     -1.570300
H        0.186300      0.191100     -1.452900
H       -1.796300      1.693400     -0.958800
H       -0.166300      0.878100      1.501900
H       -3.614300      0.317900      0.012300
H       -0.142100     -2.145400     -0.753100
H       -2.612800     -1.964200     -0.301500
H       -2.104700      2.203400      0.697900
N        1.732600     -0.348100     -0.219100
C        2.155900     -0.584700      1.148100
H        1.523600     -1.340900      1.620900
H        2.142000      0.321500      1.782200
H        3.182100     -0.968800      1.143300
C        2.586200      0.632600     -0.859500
H        3.622400      0.276000     -0.845800
H        2.572000      1.627600     -0.375100
H        2.288000      0.759100     -1.905500

26
eq-a wB97x-D/6-31G*
H       -0.043000      2.157800      0.168800
C        0.438000      1.255700     -0.220900
C        2.637100      0.000000     -0.229100
C        0.438000     -1.255700     -0.220900
C        1.897700     -1.250800      0.241600
C       -0.330700      0.000000      0.221600
C        1.897700      1.250800      0.241600
H        2.691900      0.000000     -1.326800
H        0.391300     -1.312800     -1.317300
H        1.929100     -1.294500      1.339700
H       -0.367200      0.000000      1.334200
H        1.929100      1.294500      1.339700
H        0.391300      1.312800     -1.317300
H        3.668500      0.000000      0.142300
H       -0.043000     -2.157800      0.168800
H        2.398300     -2.155600     -0.121900
H        2.398300      2.155600     -0.121900
N       -1.698100      0.000000     -0.316900
C       -2.446600      1.187400      0.065200
H       -2.025900      2.083400     -0.395800
H       -2.481300      1.343300      1.161700
H       -3.475700      1.093800     -0.293800
C       -2.446600     -1.187400      0.065200
H       -3.475700     -1.093800     -0.293800
H       -2.481300     -1.343300      1.161700
H       -2.025900     -2.083400     -0.395800

26
ax-a wB97x-D/6-31G*
H       -0.022400     -2.164200      0.898700
C        0.555600     -1.239500      0.807200
C        2.296100     -0.000000     -0.537700
C        0.555600      1.239500      0.807200
C        1.440300      1.268000     -0.442600
C       -0.356100      0.000000      0.825000
C        1.440300     -1.268000     -0.442600
H        3.026200     -0.000000      0.284800
H        1.189700      1.192900      1.702600
H        0.802500      1.342700     -1.331600
H        0.802500     -1.342700     -1.331600
H        1.189700     -1.192900      1.702600
H        2.872500     -0.000000     -1.470200
H       -0.022400      2.164200      0.898700
H        2.082800      2.156200     -0.426800
H        2.082800     -2.156200     -0.426800
H       -0.928700      0.000000      1.776100
N       -1.291900      0.000000     -0.308300
C       -2.124900     -1.190300     -0.337800
H       -1.526300     -2.081700     -0.540400
H       -2.854600     -1.100100     -1.147900
H       -2.681100     -1.353300      0.606300
C       -2.124900      1.190300     -0.337800
H       -1.526300      2.081700     -0.540400
H       -2.681100      1.353300      0.606300
H       -2.854600      1.100100     -1.147900

26
ax-g wB97x-D/6-31G*
H       -0.141700     -2.208600     -0.731100
C       -0.655800     -1.245700     -0.818500
C       -2.396400      0.271200      0.220500
C       -0.230000      1.266800     -0.620900
C       -1.324700      1.337700      0.451300
C        0.412000     -0.129800     -0.817200
C       -1.776400     -1.126800      0.223400
H       -2.882800      0.451000     -0.749500
H       -0.680400      1.561300     -1.579200
H       -0.894500      1.202500      1.450800
H       -1.404200     -1.351200      1.230100
H       -1.133200     -1.229400     -1.808100
H       -3.178900      0.343200      0.984900
H        0.552500      2.007300     -0.414300
H       -1.775800      2.337200      0.440200
H       -2.542400     -1.881700      0.008800
H        0.837400     -0.132900     -1.828100
N        1.567600     -0.446500      0.033900
C        2.761600      0.279800     -0.350700
H        2.950600      0.151900     -1.421600
H        3.622400     -0.124800      0.193400
H        2.717600      1.365500     -0.137600
C        1.373100     -0.367400      1.468200
H        0.500700     -0.948000      1.772300
H        1.252200      0.665700      1.845300
H        2.247400     -0.798100      1.969700

26
eq-g M06-2X/6-31G*
H        0.362500      2.002600      0.261400
C       -0.242000      1.103600      0.430900
C       -2.567400      0.128000      0.302500
C       -0.550600     -1.323300     -0.151300
C       -2.019300     -1.058000     -0.495300
C        0.302600     -0.074700     -0.394700
C       -1.709800      1.377200      0.087400
H       -2.566300     -0.127500      1.371500
H       -0.486600     -1.618000      0.905200
H       -2.105200     -0.839900     -1.568900
H        0.181700      0.186800     -1.457400
H       -1.781900      1.686100     -0.964900
H       -0.164700      0.861500      1.500300
H       -3.608400      0.327100      0.025000
H       -0.145700     -2.150300     -0.743600
H       -2.619100     -1.955100     -0.306900
H       -2.091200      2.210900      0.687300
N        1.730900     -0.359900     -0.227000
C        2.146000     -0.582900      1.146400
H        1.512000     -1.335500      1.621400
H        2.125300      0.331000      1.767000
H        3.172800     -0.962900      1.149500
C        2.580700      0.634700     -0.853700
H        3.617700      0.283300     -0.838900
H        2.556700      1.620900     -0.355100
H        2.283300      0.770600     -1.897900

26
eq-a M06-2X/6-31G*
H       -0.047900      2.156000      0.166000
C        0.436500      1.255100     -0.220800
C        2.631200      0.000000     -0.233400
C        0.436500     -1.255100     -0.220800
C        1.894600     -1.248700      0.244800
C       -0.330600     -0.000000      0.220200
C        1.894600      1.248700      0.244800
H        2.673100      0.000000     -1.331300
H        0.391500     -1.307400     -1.317700
H        1.922600     -1.282000      1.343000
H       -0.375400     -0.000000      1.332700
H        1.922600      1.282000      1.343000
H        0.391500      1.307400     -1.317700
H        3.665600      0.000000      0.127400
H       -0.047900     -2.156000      0.166000
H        2.396100     -2.155700     -0.109800
H        2.396100      2.155700     -0.109800
N       -1.694200     -0.000000     -0.327200
C       -2.440700      1.185900      0.067400
H       -2.023800      2.083000     -0.392900
H       -2.462300      1.332100      1.164600
H       -3.472300      1.090100     -0.281400
C       -2.440700     -1.185900      0.067400
H       -3.472300     -1.090100     -0.281400
H       -2.462300     -1.332100      1.164600
H       -2.023800     -2.083000     -0.392900

26
ax-a M06-2X/6-31G*
H        0.500200      0.767800      2.162100
C        0.919400      0.355700      1.239400
C        1.569200     -1.740300      0.000000
C        0.919400      0.355700     -1.239400
C        0.919400     -1.175100     -1.267300
C        0.180200      0.884900      0.000000
C        0.919400     -1.175100      1.267300
H        2.636400     -1.475500      0.000000
H        1.953700      0.720100     -1.186900
H       -0.115500     -1.531900     -1.334300
H       -0.115500     -1.531900      1.334300
H        1.953700      0.720100      1.186900
H        1.515400     -2.834600      0.000000
H        0.500200      0.767800     -2.162100
H        1.449100     -1.535500     -2.156200
H        1.449100     -1.535500      2.156200
H        0.231400      1.993700      0.000000
N       -1.227700      0.463200      0.000000
C       -1.929500      0.917900      1.189600
H       -1.550100      0.413800      2.081200
H       -2.989800      0.667800      1.098300
H       -1.846100      2.010600      1.344200
C       -1.929500      0.917900     -1.189600
H       -1.550100      0.413800     -2.081200
H       -1.846100      2.010600     -1.344200
H       -2.989800      0.667800     -1.098300

26
ax-g M06-2X/6-31G*
H       -0.145600     -2.241300     -0.626700
C       -0.658800     -1.283100     -0.758200
C       -2.394900      0.286200      0.191600
C       -0.217600      1.233700     -0.665800
C       -1.317900      1.351300      0.396500
C        0.412200     -0.173000     -0.809400
C       -1.781200     -1.111200      0.273300
H       -2.856000      0.423200     -0.797200
H       -0.662800      1.498100     -1.634800
H       -0.898600      1.243700      1.403800
H       -1.414800     -1.281800      1.292200
H       -1.136600     -1.310500     -1.747200
H       -3.193100      0.398800      0.933400
H        0.571800      1.973400     -0.482800
H       -1.758500      2.353700      0.348200
H       -2.546800     -1.874700      0.094100
H        0.838000     -0.222000     -1.819100
N        1.565700     -0.459300      0.057000
C        2.761500      0.245300     -0.365600
H        2.954600      0.051200     -1.424800
H        3.617400     -0.123700      0.209100
H        2.710800      1.340200     -0.217900
C        1.362900     -0.269200      1.481000
H        0.479800     -0.813400      1.819800
H        1.254800      0.791700      1.772800
H        2.228900     -0.671000      2.018000

26
eq-g wB97x-V/6-31G*
H        0.093627     -2.011177     -0.063138
C       -0.144636     -1.065521      0.444194
C        0.182224      0.276036      2.566986
C        0.018156      1.448774      0.327824
C        0.642663      1.476900      1.729981
C        0.344927      0.133039     -0.393646
C        0.481641     -1.044811      1.846099
H       -0.902710      0.352898      2.742523
H       -1.072639      1.562576      0.425827
H        1.740350      1.455157      1.639093
H        1.444716      0.068088     -0.446874
H        1.572828     -1.169180      1.757338
H       -1.240916     -1.020589      0.540366
H        0.664837      0.290366      3.553934
H        0.377165      2.287099     -0.283209
H        0.387374      2.416964      2.237931
H        0.115153     -1.894926      2.437804
N       -0.108007      0.160987     -1.790671
C       -1.550404      0.095007     -1.970866
H       -2.049480      0.852148     -1.356459
H       -1.985018     -0.893343     -1.725266
H       -1.787996      0.310672     -3.020619
C        0.555834     -0.829699     -2.622043
H        0.304084     -0.645828     -3.674684
H        0.272667     -1.875151     -2.389175
H        1.643559     -0.736488     -2.513252

26
eq-a wB97x-V/6-31G*
H        0.117417     -2.162159     -0.036802
C       -0.265782     -1.256603      0.448167
C       -0.268303     -0.000003      2.650305
C       -0.265804      1.256604      0.448173
C        0.204750      1.252261      1.908635
C        0.179976      0.000006     -0.321664
C        0.204772     -1.252256      1.908630
H       -1.368378     -0.000012      2.703987
H       -1.365195      1.306850      0.406087
H        1.305459      1.292418      1.935328
H        1.294113      0.000013     -0.363628
H        1.305480     -1.292394      1.935323
H       -1.365172     -1.306872      0.406082
H        0.103212     -0.000002      3.684251
H        0.117375      2.162170     -0.036794
H       -0.154686      2.160291      2.411716
H       -0.154649     -2.160295      2.411708
N       -0.367693      0.000008     -1.689143
C        0.022555     -1.188433     -2.440416
H       -0.434467     -2.088503     -2.019066
H        1.121494     -1.336137     -2.474638
H       -0.338132     -1.093578     -3.471047
C        0.022597      1.188431     -2.440421
H       -0.338091      1.093584     -3.471052
H        1.121542      1.336092     -2.474643
H       -0.434390      2.088521     -2.019077

26
ax-a wB97x-V/6-31G*
H        0.902556      2.167851      0.003947
C        0.806384      1.241294      0.583084
C       -0.546162     -0.000007      2.320062
C        0.806395     -1.241283      0.583074
C       -0.451644     -1.269542      1.461395
C        0.824178      0.000009     -0.329690
C       -0.451655      1.269534      1.461405
H        0.278949     -0.000007      3.050890
H        1.699711     -1.191787      1.224253
H       -1.339463     -1.340471      0.817370
H       -1.339474      1.340460      0.817379
H        1.699701      1.191802      1.224262
H       -1.480315     -0.000014      2.898670
H        0.902577     -2.167835      0.003931
H       -0.441551     -2.160783      2.104329
H       -0.441571      2.160771      2.104345
H        1.772613      0.000014     -0.910497
N       -0.319676      0.000009     -1.257955
C       -0.344041      1.191356     -2.097640
H       -0.537872      2.087468     -1.499483
H       -1.159484      1.101649     -2.824692
H        0.600688      1.343381     -2.658374
C       -0.344069     -1.191356     -2.097614
H       -0.537933     -2.087447     -1.499438
H        0.600660     -1.343423     -2.658336
H       -1.159502     -1.101640     -2.824677

26
ax-g wB97x-V/6-31G*
H       -2.256169      0.669399     -0.430198
C       -1.433915      0.840745      0.276596
C       -0.308167      0.012767      2.390407
C        1.120324      0.726818      0.426177
C        0.976407     -0.256289      1.599181
C       -0.107364      0.814304     -0.517918
C       -1.534718     -0.111076      1.480077
H       -0.268473      1.030003      2.812785
H        1.284578      1.730372      0.849484
H        0.964836     -1.293868      1.237463
H       -1.636098     -1.155234      1.153321
H       -1.555751      1.864470      0.663995
H       -0.389084     -0.680525      3.238891
H        2.021568      0.493802     -0.159042
H        1.853626     -0.165311      2.255219
H       -2.450304      0.121905      2.041729
H       -0.045135      1.791999     -1.016780
N       -0.138850     -0.135165     -1.644424
C        0.825836      0.199260     -2.679675
H        0.705139      1.247611     -2.979289
H        0.640618     -0.428138     -3.561282
H        1.881324      0.045346     -2.378469
C       -0.047577     -1.549154     -1.318070
H       -0.798747     -1.823061     -0.572189
H        0.948386     -1.856770     -0.943395
H       -0.252289     -2.134208     -2.224593

26
eq-g MP2/6-31G*
H        0.355800      2.005500      0.259500
C       -0.245100      1.104100      0.431300
C       -2.567600      0.125500      0.301700
C       -0.549500     -1.321100     -0.151500
C       -2.017600     -1.058400     -0.494100
C        0.299800     -0.072200     -0.391900
C       -1.712300      1.374200      0.087900
H       -2.571500     -0.129200      1.370500
H       -0.482300     -1.622500      0.901900
H       -2.106100     -0.844400     -1.568100
H        0.181700      0.188700     -1.455200
H       -1.786200      1.687100     -0.962900
H       -0.166700      0.867000      1.500500
H       -3.609300      0.323800      0.021400
H       -0.142700     -2.144200     -0.749300
H       -2.616000     -1.957600     -0.304000
H       -2.095300      2.207200      0.689900
N        1.731700     -0.365100     -0.228300
C        2.151100     -0.579400      1.150800
H        1.520100     -1.332600      1.626700
H        2.132400      0.334200      1.769400
H        3.178000     -0.958300      1.146400
C        2.580400      0.637000     -0.857700
H        3.616600      0.284600     -0.840700
H        2.553600      1.624400     -0.364200
H        2.280500      0.764100     -1.901800

26
eq-a MP2/6-31G*
H       -0.045000      2.156400      0.158900
C        0.437500      1.251800     -0.221900
C        2.632300      0.000000     -0.229300
C        0.437500     -1.251800     -0.221900
C        1.894300     -1.247000      0.244500
C       -0.329000     -0.000000      0.220500
C        1.894300      1.247000      0.244500
H        2.682900      0.000000     -1.326500
H        0.394000     -1.299700     -1.318400
H        1.923400     -1.286400      1.342200
H       -0.378600     -0.000000      1.332800
H        1.923300      1.286400      1.342200
H        0.394000      1.299700     -1.318400
H        3.665900      0.000000      0.137300
H       -0.045000     -2.156400      0.158900
H        2.395400     -2.154400     -0.113400
H        2.395400      2.154400     -0.113400
N       -1.693200     -0.000000     -0.337700
C       -2.443300      1.186300      0.071200
H       -2.025600      2.086000     -0.380500
H       -2.469300      1.320900      1.168700
H       -3.472300      1.089400     -0.284200
C       -2.443300     -1.186300      0.071300
H       -3.472300     -1.089400     -0.284200
H       -2.469300     -1.320900      1.168800
H       -2.025600     -2.086000     -0.380500

26
ax-a MP2/6-31G*
H       -0.022900     -2.161500      0.910200
C        0.554700     -1.237400      0.810900
C        2.281300      0.000000     -0.539700
C        0.554700      1.237400      0.810900
C        1.427600      1.265900     -0.443900
C       -0.352400      0.000000      0.827200
C        1.427600     -1.265900     -0.443900
H        3.011700      0.000000      0.281900
H        1.196700      1.188100      1.700800
H        0.786600      1.341300     -1.329100
H        0.786600     -1.341300     -1.329100
H        1.196700     -1.188100      1.700800
H        2.858900      0.000000     -1.472200
H       -0.022900      2.161500      0.910200
H        2.072400      2.153600     -0.432200
H        2.072400     -2.153600     -0.432200
H       -0.940900     -0.000000      1.769900
N       -1.267900      0.000000     -0.326400
C       -2.116700     -1.188700     -0.334200
H       -1.525100     -2.085200     -0.523700
H       -2.844100     -1.097000     -1.145000
H       -2.670900     -1.326000      0.612900
C       -2.116700      1.188700     -0.334200
H       -1.525100      2.085200     -0.523700
H       -2.670900      1.326000      0.612900
H       -2.844100      1.097000     -1.145000

26
ax-g MP2/6-31G*
H       -0.145200     -2.223500     -0.691000
C       -0.660200     -1.261500     -0.790000
C       -2.391700      0.276400      0.211000
C       -0.226100      1.246900     -0.646800
C       -1.320500      1.344300      0.420700
C        0.408100     -0.152200     -0.814400
C       -1.772800     -1.118800      0.253400
H       -2.871800      0.431400     -0.765500
H       -0.678100      1.520400     -1.610700
H       -0.896100      1.234000      1.424200
H       -1.397400     -1.315700      1.263400
H       -1.144300     -1.260700     -1.776800
H       -3.179500      0.369600      0.968300
H        0.558400      1.991100     -0.460600
H       -1.770100      2.344600      0.383400
H       -2.539100     -1.880300      0.061500
H        0.837900     -0.180600     -1.824500
N        1.565400     -0.465000      0.045500
C        2.758200      0.265300     -0.362100
H        2.945300      0.099600     -1.426800
H        3.616000     -0.119000      0.198800
H        2.702900      1.354100     -0.183600
C        1.371300     -0.309900      1.480600
H        0.499900     -0.874100      1.810700
H        1.257500      0.739400      1.803700
H        2.248500     -0.719000      1.992600

26
eq-g HF/6-311+G**
H        0.329400      2.009900      0.220700
C       -0.255400      1.115300      0.415800
C       -2.581800      0.124800      0.291800
C       -0.548600     -1.324900     -0.135900
C       -2.021000     -1.073600     -0.476400
C        0.303900     -0.075000     -0.383300
C       -1.725700      1.373000      0.069700
H       -2.605100     -0.109300      1.356000
H       -0.476500     -1.629300      0.906200
H       -2.116500     -0.890100     -1.546400
H        0.195600      0.167900     -1.438300
H       -1.802000      1.680800     -0.972900
H       -0.175000      0.911800      1.482000
H       -3.609200      0.315700     -0.008800
H       -0.159200     -2.144200     -0.733800
H       -2.605500     -1.964500     -0.260900
H       -2.105100      2.199300      0.665800
N        1.732700     -0.348800     -0.197600
C        2.169800     -0.529700      1.174300
H        1.540300     -1.243800      1.689500
H        2.175500      0.397500      1.752700
H        3.181500     -0.922900      1.176100
C        2.593000      0.586800     -0.895600
H        3.618700      0.233700     -0.855400
H        2.575600      1.595400     -0.473500
H        2.303900      0.652600     -1.938800

26
eq-a HF/6-311+G**
H       -0.156700      0.049700      2.148900
C        0.179200     -0.459600      1.253900
C       -0.039000     -2.651700      0.000000
C        0.179200     -0.459600     -1.253900
C       -0.423700     -1.867100     -1.251100
C       -0.189800      0.349100      0.000000
C       -0.423700     -1.867100      1.251100
H        1.035700     -2.831800      0.000000
H        1.264800     -0.523000     -1.312500
H       -1.509700     -1.794600     -1.308400
H       -1.281200      0.488100      0.000000
H       -1.509700     -1.794600      1.308400
H        1.264800     -0.523000      1.312500
H       -0.520400     -3.626600      0.000000
H       -0.156700      0.049700     -2.148900
H       -0.103400     -2.395700     -2.145400
H       -0.103400     -2.395700      2.145400
N        0.464900      1.662100      0.000000
C        0.179200      2.448000      1.186600
H        0.595000      1.990000      2.072600
H       -0.894900      2.598400      1.348400
H        0.639400      3.423800      1.086700
C        0.179200      2.448000     -1.186600
H        0.639400      3.423800     -1.086700
H       -0.894900      2.598400     -1.348400
H        0.595000      1.990000     -2.072600

26
ax-a HF/6-311+G**
H        0.499400      0.697300      2.155800
C        0.915100      0.297800      1.238400
C        1.552000     -1.811300      0.000000
C        0.915100      0.297800     -1.238400
C        0.915100     -1.233400     -1.266800
C        0.196800      0.861300      0.000000
C        0.915100     -1.233400      1.266800
H        2.617600     -1.580600      0.000000
H        1.943100      0.654100     -1.201400
H       -0.105800     -1.594800     -1.355900
H       -0.105800     -1.594800      1.355900
H        1.943100      0.654100      1.201400
H        1.469900     -2.895400      0.000000
H        0.499400      0.697300     -2.155800
H        1.453700     -1.582500     -2.144800
H        1.453700     -1.582500      2.144800
H        0.328800      1.950900      0.000000
N       -1.237700      0.553000      0.000000
C       -1.922500      1.028300      1.187300
H       -1.580600      0.511000      2.073000
H       -2.983600      0.830400      1.091900
H       -1.794500      2.105200      1.349100
C       -1.922500      1.028300     -1.187300
H       -1.580600      0.511000     -2.073000
H       -1.794500      2.105200     -1.349100
H       -2.983600      0.830400     -1.091900

26
ax-g HF/6-311+G**
H       -0.132500     -2.196000     -0.731900
C       -0.644700     -1.242800     -0.814500
C       -2.413200      0.246700      0.220300
C       -0.253200      1.269500     -0.612100
C       -1.360400      1.331600      0.447500
C        0.411000     -0.116400     -0.803800
C       -1.773000     -1.141500      0.220000
H       -2.907000      0.418000     -0.736500
H       -0.695500      1.548700     -1.568000
H       -0.944100      1.221500      1.444900
H       -1.409500     -1.367500      1.218400
H       -1.111600     -1.224900     -1.798900
H       -3.185200      0.305000      0.983500
H        0.505800      2.018700     -0.404900
H       -1.824700      2.314600      0.417000
H       -2.521700     -1.897600     -0.004500
H        0.827900     -0.111600     -1.805000
N        1.571700     -0.417900      0.041700
C        2.774700      0.268900     -0.376500
H        2.947100      0.112700     -1.435700
H        3.626600     -0.137300      0.159700
H        2.755000      1.348000     -0.191600
C        1.411800     -0.348400      1.477900
H        0.558800     -0.927100      1.801300
H        1.299900      0.671400      1.857700
H        2.290600     -0.776200      1.950500

26
eq-g B3LYP/6-311+G**
H        0.323600      2.025300      0.247800
C       -0.262200      1.118900      0.431800
C       -2.591100      0.112900      0.298100
C       -0.545100     -1.323200     -0.164900
C       -2.024500     -1.072300     -0.496000
C        0.304000     -0.061400     -0.389900
C       -1.740700      1.374800      0.098400
H       -2.609900     -0.143600      1.365500
H       -0.467500     -1.644000      0.881000
H       -2.125100     -0.867700     -1.570000
H        0.197000      0.202100     -1.450600
H       -1.824100      1.704400     -0.945700
H       -0.170700      0.895600      1.501800
H       -3.628900      0.304500      0.005900
H       -0.141800     -2.135100     -0.776900
H       -2.609500     -1.976400     -0.298100
H       -2.127600      2.194900      0.712400
N        1.742200     -0.335600     -0.212300
C        2.176100     -0.595600      1.154200
H        1.548700     -1.357300      1.619300
H        2.169400      0.298900      1.802400
H        3.199900     -0.980200      1.135800
C        2.605100      0.638500     -0.864500
H        3.636200      0.273400     -0.855700
H        2.603000      1.634500     -0.384900
H        2.303100      0.763300     -1.907600

26
eq-a B3LYP/6-311+G**
H       -0.041000      2.159900      0.149000
C        0.443800      1.258000     -0.230000
C        2.653200      0.000000     -0.214800
C        0.443800     -1.258000     -0.230000
C        1.906000     -1.256900      0.240000
C       -0.326900     -0.000000      0.216700
C        1.906000      1.256900      0.240000
H        2.734100      0.000000     -1.309500
H        0.404200     -1.310800     -1.325300
H        1.935100     -1.316300      1.335900
H       -0.360300     -0.000000      1.327500
H        1.935100      1.316300      1.335900
H        0.404200      1.310800     -1.325300
H        3.676300      0.000000      0.175600
H       -0.041000     -2.159900      0.149000
H        2.407000     -2.157100     -0.130500
H        2.407000      2.157100     -0.130500
N       -1.708700     -0.000000     -0.309100
C       -2.464600      1.192100      0.068200
H       -2.031700      2.090500     -0.369900
H       -2.524900      1.334500      1.164500
H       -3.483600      1.103100     -0.313900
C       -2.464600     -1.192100      0.068300
H       -3.483600     -1.103100     -0.313900
H       -2.524900     -1.334500      1.164500
H       -2.031700     -2.090500     -0.369900

26
ax-a B3LYP/6-311+G**
H       -0.028300     -2.166500      0.853300
C        0.554300     -1.245000      0.788200
C        2.339500     -0.000000     -0.512600
C        0.554300      1.245000      0.788200
C        1.479600      1.270500     -0.437400
C       -0.358000      0.000000      0.809700
C        1.479600     -1.270500     -0.437400
H        3.052800     -0.000000      0.322700
H        1.162300      1.213700      1.700400
H        0.874700      1.353500     -1.346500
H        0.874700     -1.353500     -1.346500
H        1.162300     -1.213700      1.700400
H        2.936600     -0.000000     -1.430600
H       -0.028300      2.166500      0.853300
H        2.121200      2.157400     -0.398700
H        2.121200     -2.157400     -0.398700
H       -0.916900      0.000000      1.767400
N       -1.324500      0.000000     -0.309300
C       -2.164700     -1.193500     -0.332600
H       -1.573200     -2.089900     -0.518500
H       -2.888000     -1.106600     -1.146200
H       -2.728500     -1.341300      0.608700
C       -2.164700      1.193500     -0.332600
H       -1.573200      2.089900     -0.518500
H       -2.728500      1.341300      0.608700
H       -2.888000      1.106600     -1.146200

26
ax-g B3LYP/6-311+G**
H       -0.139100     -2.147600     -0.891000
C       -0.655200     -1.183500     -0.906400
C       -2.410100      0.247400      0.252000
C       -0.246700      1.318600     -0.531800
C       -1.344500      1.310700      0.544900
C        0.408500     -0.061000     -0.827400
C       -1.777800     -1.145600      0.145700
H       -2.915000      0.491500     -0.692500
H       -0.695700      1.673800     -1.468500
H       -0.911200      1.122800      1.532800
H       -1.401500     -1.442800      1.130100
H       -1.130300     -1.101200     -1.892100
H       -3.181700      0.256300      1.028900
H        0.528900      2.048600     -0.278800
H       -1.805600      2.303200      0.596500
H       -2.539000     -1.886800     -0.121000
H        0.829800      0.013600     -1.835200
N        1.582000     -0.432000     -0.007200
C        2.768800      0.347900     -0.327000
H        2.940900      0.342000     -1.406300
H        3.640000     -0.105100      0.154900
H        2.719500      1.401500      0.005300
C        1.403100     -0.536000      1.434300
H        0.563400     -1.186700      1.674100
H        1.245300      0.435000      1.937400
H        2.301000     -0.985300      1.869300

26
eq-g B3LYP-D3/6-311+G**
H        0.337900      2.015900      0.255600
C       -0.255700      1.113600      0.432800
C       -2.584600      0.117900      0.301800
C       -0.548200     -1.324200     -0.163900
C       -2.025200     -1.066600     -0.498400
C        0.303400     -0.065800     -0.393300
C       -1.731400      1.377000      0.096500
H       -2.591800     -0.140400      1.368900
H       -0.474800     -1.636500      0.884700
H       -2.120500     -0.853200     -1.571100
H        0.190900      0.198300     -1.453300
H       -1.810800      1.698900     -0.950300
H       -0.168600      0.880600      1.500900
H       -3.624300      0.312100      0.018900
H       -0.145100     -2.140600     -0.769700
H       -2.615400     -1.968500     -0.307000
H       -2.115900      2.201800      0.705500
N        1.740500     -0.342800     -0.217100
C        2.166600     -0.595700      1.153700
H        1.534200     -1.352300      1.620000
H        2.155200      0.304400      1.793900
H        3.189700     -0.982000      1.145000
C        2.600400      0.639900     -0.861300
H        3.634200      0.282800     -0.849000
H        2.586700      1.632900     -0.375600
H        2.302700      0.768100     -1.905200

26
eq-a B3LYP-D3/6-311+G**
H       -0.042100      2.159400      0.147700
C        0.443400      1.257600     -0.230300
C        2.649000      0.000000     -0.218800
C        0.443400     -1.257600     -0.230300
C        1.903700     -1.255000      0.243300
C       -0.327100     -0.000000      0.215700
C        1.903700      1.255000      0.243300
H        2.716600      0.000000     -1.314500
H        0.405300     -1.307500     -1.325600
H        1.928300     -1.303800      1.339800
H       -0.360700     -0.000000      1.326600
H        1.928300      1.303800      1.339800
H        0.405300      1.307500     -1.325600
H        3.675600      0.000000      0.161900
H       -0.042100     -2.159400      0.147700
H        2.406000     -2.157700     -0.119100
H        2.406000      2.157700     -0.119100
N       -1.707400     -0.000000     -0.312300
C       -2.460500      1.193300      0.068400
H       -2.032600      2.089600     -0.378900
H       -2.506000      1.339300      1.164900
H       -3.484000      1.104500     -0.301400
C       -2.460500     -1.193300      0.068400
H       -3.484000     -1.104500     -0.301400
H       -2.506000     -1.339300      1.164900
H       -2.032600     -2.089600     -0.378900

26
ax-a B3LYP-D3/6-311+G**
H       -0.021900     -2.165500      0.887800
C        0.558500     -1.244300      0.804100
C        2.311900      0.000000     -0.534000
C        0.558500      1.244300      0.804100
C        1.453300      1.270900     -0.443300
C       -0.353900     -0.000000      0.826400
C        1.453300     -1.270900     -0.443300
H        3.037000      0.000000      0.291200
H        1.186100      1.204400      1.702200
H        0.822600      1.346000     -1.335200
H        0.822600     -1.346000     -1.335200
H        1.186100     -1.204400      1.702200
H        2.893700      0.000000     -1.461600
H       -0.021900      2.165500      0.887800
H        2.094000      2.158700     -0.424500
H        2.094000     -2.158700     -0.424500
H       -0.921300     -0.000000      1.778900
N       -1.306300     -0.000000     -0.303600
C       -2.141200     -1.196200     -0.338500
H       -1.542700     -2.087300     -0.528700
H       -2.861700     -1.109700     -1.154600
H       -2.706300     -1.353500      0.600300
C       -2.141200      1.196200     -0.338500
H       -1.542700      2.087300     -0.528700
H       -2.706300      1.353500      0.600300
H       -2.861700      1.109700     -1.154600

26
ax-g B3LYP-D3/6-311+G**
H       -0.147600     -2.182000     -0.823900
C       -0.659200     -1.216600     -0.867800
C       -2.401100      0.261200      0.240100
C       -0.237300      1.293400     -0.586200
C       -1.329500      1.328000      0.495400
C        0.410100     -0.098900     -0.828300
C       -1.774100     -1.137000      0.189200
H       -2.898700      0.470800     -0.716500
H       -0.690700      1.612700     -1.533300
H       -0.893100      1.166700      1.485800
H       -1.390400     -1.392700      1.181900
H       -1.141200     -1.159700     -1.851900
H       -3.175300      0.304400      1.013000
H        0.542800      2.028200     -0.363500
H       -1.784500      2.324200      0.517400
H       -2.538000     -1.887200     -0.041500
H        0.836700     -0.066900     -1.835900
N        1.573700     -0.442700      0.016700
C        2.770000      0.308600     -0.337000
H        2.954600      0.236500     -1.411900
H        3.633400     -0.118600      0.181300
H        2.721200      1.380400     -0.069000
C        1.377800     -0.445400      1.460100
H        0.516700     -1.053200      1.731300
H        1.240500      0.563000      1.889800
H        2.257300     -0.887700      1.937200

26
eq-g wB97x-D/6-311+G**
H        0.346700      2.008300      0.254100
C       -0.249000      1.107300      0.431000
C       -2.572200      0.122100      0.299800
C       -0.547200     -1.321200     -0.158800
C       -2.017700     -1.061500     -0.495100
C        0.303400     -0.069700     -0.392200
C       -1.718100      1.374000      0.093700
H       -2.581200     -0.134300      1.367200
H       -0.477300     -1.629600      0.891700
H       -2.110800     -0.850100     -1.568200
H        0.187400      0.192900     -1.452800
H       -1.795100      1.694300     -0.953600
H       -0.164600      0.873600      1.499800
H       -3.610200      0.319000      0.014600
H       -0.145500     -2.140200     -0.761500
H       -2.610400     -1.960600     -0.301400
H       -2.100300      2.199800      0.701600
N        1.731900     -0.346300     -0.218800
C        2.153400     -0.589800      1.147600
H        1.521700     -1.345500      1.617300
H        2.138200      0.315000      1.780900
H        3.177400     -0.973500      1.143600
C        2.585100      0.635600     -0.857400
H        3.619900      0.281600     -0.845200
H        2.567500      1.626200     -0.367600
H        2.287400      0.765900     -1.901000

26
eq-a wB97x-D/6-311+G**
H       -0.045400      2.154200      0.156900
C        0.438800      1.254000     -0.227000
C        2.636100     -0.000000     -0.221400
C        0.438800     -1.254000     -0.227000
C        1.894600     -1.250300      0.242400
C       -0.328300      0.000000      0.214700
C        1.894600      1.250300      0.242400
H        2.699700     -0.000000     -1.317100
H        0.398100     -1.307900     -1.322400
H        1.920900     -1.297000      1.338900
H       -0.365700      0.000000      1.326300
H        1.920900      1.297000      1.338900
H        0.398100      1.307900     -1.322400
H        3.662900     -0.000000      0.156700
H       -0.045400     -2.154200      0.156900
H        2.396100     -2.152800     -0.119800
H        2.396100      2.152800     -0.119800
N       -1.698300      0.000000     -0.314400
C       -2.445400      1.187500      0.067600
H       -2.026600      2.083000     -0.390900
H       -2.475300      1.338000      1.163800
H       -3.473700      1.094200     -0.287300
C       -2.445400     -1.187500      0.067600
H       -3.473700     -1.094200     -0.287300
H       -2.475300     -1.338000      1.163800
H       -2.026600     -2.083000     -0.390900

26
ax-a wB97x-D/6-311+G**
H        0.026300      2.160800      0.888100
C       -0.553700      1.239400      0.802300
C       -2.300200      0.000000     -0.531800
C       -0.553700     -1.239400      0.802300
C       -1.445000     -1.266900     -0.441100
C        0.355000     -0.000000      0.820800
C       -1.445000      1.266900     -0.441100
H       -3.025800      0.000000      0.292700
H       -1.181600     -1.196600      1.700100
H       -0.814400     -1.342800     -1.333200
H       -0.814400      1.342800     -1.333200
H       -1.181600      1.196600      1.700100
H       -2.880100      0.000000     -1.459900
H        0.026300     -2.160800      0.888100
H       -2.086600     -2.153400     -0.420900
H       -2.086500      2.153400     -0.420900
H        0.926000     -0.000000      1.771200
N        1.297200     -0.000000     -0.306100
C        2.127500      1.190600     -0.337200
H        1.530900      2.080800     -0.540500
H        2.858600      1.100200     -1.143400
H        2.679600      1.352100      0.608300
C        2.127600     -1.190600     -0.337200
H        1.530900     -2.080800     -0.540500
H        2.679600     -1.352100      0.608300
H        2.858600     -1.100200     -1.143400

26
ax-g wB97x-D/6-311+G**
H       -0.144700     -2.211200     -0.724800
C       -0.656200     -1.249000     -0.813000
C       -2.393700      0.270800      0.220200
C       -0.229400      1.261100     -0.628500
C       -1.324200      1.339400      0.441000
C        0.410800     -0.135900     -0.816100
C       -1.772900     -1.125000      0.229900
H       -2.882800      0.443600     -0.747900
H       -0.676100      1.549400     -1.588400
H       -0.895200      1.214300      1.440200
H       -1.397900     -1.343300      1.235000
H       -1.133800     -1.234600     -1.800900
H       -3.172700      0.346900      0.984800
H        0.552800      2.000200     -0.426800
H       -1.775800      2.336500      0.421100
H       -2.537300     -1.880700      0.022600
H        0.837200     -0.144600     -1.824300
N        1.565200     -0.445200      0.039800
C        2.761200      0.272600     -0.354200
H        2.949500      0.132900     -1.421700
H        3.620200     -0.125400      0.193500
H        2.715500      1.358900     -0.152400
C        1.370000     -0.352100      1.473200
H        0.498700     -0.927100      1.783700
H        1.249600      0.685200      1.834100
H        2.242300     -0.776000      1.979100

26
eq-g M06-2X/6-311+G**
H        0.362000      1.998800      0.256700
C       -0.241600      1.102600      0.428500
C       -2.567700      0.130600      0.301000
C       -0.551900     -1.324200     -0.147300
C       -2.020200     -1.058500     -0.491800
C        0.301300     -0.077600     -0.394600
C       -1.708200      1.377500      0.082400
H       -2.568800     -0.120400      1.368900
H       -0.487100     -1.616500      0.907300
H       -2.106200     -0.845700     -1.564300
H        0.182500      0.179600     -1.455900
H       -1.779100      1.683500     -0.968700
H       -0.167000      0.862500      1.496100
H       -3.605600      0.330000      0.020800
H       -0.150400     -2.150300     -0.739100
H       -2.619000     -1.952500     -0.299000
H       -2.087500      2.211000      0.679600
N        1.730800     -0.361600     -0.222300
C        2.146000     -0.569700      1.154900
H        1.509800     -1.310200      1.640400
H        2.129300      0.353700      1.757300
H        3.168500     -0.954200      1.162900
C        2.582800      0.624100     -0.863300
H        3.617700      0.274300     -0.841300
H        2.554500      1.613400     -0.376000
H        2.288800      0.745300     -1.907900

26
eq-a M06-2X/6-311+G**
H       -0.047300      2.152700      0.164800
C        0.436900      1.254900     -0.222400
C        2.631100     -0.000000     -0.231300
C        0.436900     -1.254900     -0.222400
C        1.894000     -1.248600      0.245400
C       -0.328500      0.000000      0.218000
C        1.894000      1.248600      0.245400
H        2.675500     -0.000000     -1.327000
H        0.394000     -1.307400     -1.317400
H        1.921300     -1.283300      1.341500
H       -0.376800      0.000000      1.328000
H        1.921300      1.283300      1.341500
H        0.394000      1.307400     -1.317400
H        3.662300     -0.000000      0.132000
H       -0.047300     -2.152700      0.164800
H        2.394600     -2.153000     -0.110000
H        2.394600      2.153000     -0.110000
N       -1.694900      0.000000     -0.325000
C       -2.441300      1.187800      0.067200
H       -2.029000      2.082000     -0.397200
H       -2.454600      1.333600      1.162600
H       -3.472500      1.089900     -0.274400
C       -2.441300     -1.187800      0.067200
H       -3.472500     -1.089900     -0.274400
H       -2.454600     -1.333600      1.162600
H       -2.029000     -2.082000     -0.397200

26
ax-a M06-2X/6-311+G**
H        0.498800      0.761800      2.159500
C        0.918700      0.350500      1.239800
C        1.568300     -1.745500      0.000000
C        0.918700      0.350500     -1.239800
C        0.918700     -1.180200     -1.267300
C        0.182700      0.881700      0.000000
C        0.918700     -1.180200      1.267300
H        2.633800     -1.482700      0.000000
H        1.951100      0.713600     -1.188700
H       -0.113700     -1.537800     -1.335000
H       -0.113700     -1.537800      1.335000
H        1.951100      0.713600      1.188700
H        1.511800     -2.837300      0.000000
H        0.498800      0.761800     -2.159500
H        1.449000     -1.538800     -2.153700
H        1.449000     -1.538800      2.153700
H        0.238400      1.987700      0.000000
N       -1.229400      0.472200      0.000000
C       -1.928800      0.927000      1.191500
H       -1.557700      0.415900      2.080000
H       -2.989500      0.690100      1.097800
H       -1.831400      2.016400      1.348600
C       -1.928800      0.927000     -1.191500
H       -1.557700      0.415900     -2.080000
H       -1.831400      2.016400     -1.348600
H       -2.989500      0.690100     -1.097800

26
ax-g M06-2X/6-311+G**
H       -0.147500     -2.259200     -0.560700
C       -0.658800     -1.306700     -0.719400
C       -2.397400      0.287200      0.180700
C       -0.218700      1.210700     -0.700700
C       -1.323000      1.360400      0.353400
C        0.411300     -0.199300     -0.800500
C       -1.781200     -1.105600      0.306100
H       -2.858000      0.392200     -0.809800
H       -0.658700      1.444600     -1.677400
H       -0.908800      1.288200      1.363100
H       -1.416200     -1.245800      1.327400
H       -1.134700     -1.361000     -1.706000
H       -3.193500      0.421100      0.918000
H        0.568600      1.953500     -0.537300
H       -1.765200      2.357300      0.268700
H       -2.544200     -1.873300      0.148600
H        0.837100     -0.278500     -1.805200
N        1.564300     -0.455800      0.078300
C        2.768000      0.215200     -0.380600
H        2.961300     -0.035800     -1.425300
H        3.618500     -0.128100      0.213100
H        2.721200      1.314200     -0.289600
C        1.365400     -0.194200      1.493100
H        0.480400     -0.711100      1.859800
H        1.268000      0.880100      1.725100
H        2.227400     -0.574700      2.046600

26
eq-g wB97x-V/6-311+G**
H        0.094216     -2.006837     -0.063501
C       -0.144228     -1.062873      0.442855
C        0.182237      0.274983      2.565191
C        0.019798      1.448404      0.327875
C        0.641061      1.475345      1.729827
C        0.345850      0.134762     -0.392994
C        0.480846     -1.043581      1.843511
H       -0.901097      0.351304      2.742060
H       -1.069637      1.563174      0.422347
H        1.737534      1.455874      1.640615
H        1.443997      0.069606     -0.447823
H        1.570543     -1.168991      1.755439
H       -1.238969     -1.017378      0.538661
H        0.664913      0.288429      3.550180
H        0.381604      2.285714     -0.279966
H        0.384326      2.413438      2.236851
H        0.113964     -1.892894      2.432887
N       -0.108878      0.160229     -1.790275
C       -1.551993      0.095184     -1.969224
H       -2.050900      0.850224     -1.355433
H       -1.981449     -0.893618     -1.722454
H       -1.791225      0.309827     -3.016721
C        0.556869     -0.830369     -2.621061
H        0.306236     -0.649479     -3.672423
H        0.271637     -1.872922     -2.384115
H        1.642746     -0.737557     -2.512307

26
eq-a wB97x-V/6-311+G**
H        0.106320     -2.158663     -0.039141
C       -0.272530     -1.255187      0.448651
C       -0.261781     -0.000042      2.648881
C       -0.272723      1.255208      0.448703
C        0.204748      1.251783      1.905303
C        0.171944      0.000060     -0.319346
C        0.204970     -1.251743      1.905241
H       -1.360060     -0.000144      2.710794
H       -1.371171      1.303477      0.412695
H        1.304054      1.294832      1.927091
H        1.285214      0.000128     -0.362263
H        1.304283     -1.294591      1.927006
H       -1.370973     -1.303628      0.412668
H        0.116262     -0.000038      3.678616
H        0.105989      2.158766     -0.039047
H       -0.153701      2.157547      2.409327
H       -0.153307     -2.157595      2.409227
N       -0.366120      0.000075     -1.690227
C        0.025124     -1.189165     -2.439495
H       -0.432650     -2.088136     -2.021776
H        1.123768     -1.333383     -2.465022
H       -0.327897     -1.093783     -3.470610
C        0.025514      1.189138     -2.439574
H       -0.327586      1.093839     -3.470671
H        1.124212      1.332945     -2.465155
H       -0.431903      2.088299     -2.021876

26
ax-a wB97x-V/6-311+G**
H        0.891855      2.164876      0.001313
C        0.800441      1.241121      0.581846
C       -0.542032     -0.000046      2.324393
C        0.800508     -1.241053      0.581787
C       -0.451576     -1.268428      1.466269
C        0.819132      0.000054     -0.328182
C       -0.451656      1.268375      1.466315
H        0.284800     -0.000038      3.051202
H        1.695918     -1.194345      1.217459
H       -1.342315     -1.340022      0.828741
H       -1.342387      1.339927      0.828773
H        1.695847      1.194433      1.217524
H       -1.472322     -0.000089      2.905771
H        0.891971     -2.164771      0.001204
H       -0.437299     -2.158122      2.108242
H       -0.437456      2.158044      2.108322
H        1.767361      0.000085     -0.906875
N       -0.317833      0.000058     -1.264151
C       -0.341840      1.192263     -2.101618
H       -0.541449      2.086828     -1.506220
H       -1.149686      1.100929     -2.834035
H        0.606979      1.345031     -2.653488
C       -0.342035     -1.192255     -2.101458
H       -0.541811     -2.086701     -1.505939
H        0.606755     -1.345278     -2.653308
H       -1.149869     -1.100877     -2.833884

26
ax-g wB97x-V/6-311+G**
H       -2.254641      0.682216     -0.427004
C       -1.431292      0.846031      0.277581
C       -0.311612      0.011705      2.388812
C        1.119355      0.720592      0.426107
C        0.972211     -0.258997      1.599914
C       -0.107333      0.812664     -0.516254
C       -1.536064     -0.106915      1.477639
H       -0.270201      1.026529      2.813264
H        1.288098      1.723337      0.845606
H        0.959862     -1.295630      1.240839
H       -1.640600     -1.148446      1.148837
H       -1.545501      1.868727      0.666111
H       -0.394941     -0.682047      3.234357
H        2.017459      0.483815     -0.158911
H        1.847406     -0.168154      2.255732
H       -2.450243      0.127125      2.037669
H       -0.041197      1.787915     -1.015201
N       -0.139302     -0.138931     -1.642126
C        0.817484      0.202427     -2.683251
H        0.687966      1.247446     -2.983740
H        0.635403     -0.426808     -3.561700
H        1.872842      0.056489     -2.382399
C       -0.037234     -1.552632     -1.314383
H       -0.780667     -1.831908     -0.565517
H        0.963083     -1.846845     -0.944526
H       -0.240341     -2.139704     -2.217457

26
eq-g MP2/6-311+G**
H        0.365800      1.998400      0.267200
C       -0.240500      1.100100      0.435400
C       -2.569000      0.133000      0.297900
C       -0.552600     -1.326000     -0.139200
C       -2.020200     -1.058600     -0.492300
C        0.301000     -0.079900     -0.389600
C       -1.705700      1.378400      0.078300
H       -2.572200     -0.116300      1.368400
H       -0.490600     -1.614500      0.918800
H       -2.098500     -0.845600     -1.567600
H        0.179200      0.179200     -1.453000
H       -1.768600      1.680400     -0.976800
H       -0.175300      0.858000      1.505100
H       -3.608400      0.334400      0.012700
H       -0.148300     -2.154900     -0.730900
H       -2.622900     -1.954200     -0.300600
H       -2.087100      2.216900      0.673100
N        1.733300     -0.373000     -0.228700
C        2.149900     -0.563100      1.155300
H        1.512000     -1.300800      1.647100
H        2.131500      0.368800      1.748100
H        3.175600     -0.945200      1.163700
C        2.577400      0.626600     -0.868600
H        3.617000      0.284400     -0.843300
H        2.537300      1.617200     -0.379800
H        2.278700      0.742300     -1.914800

26
eq-a MP2/6-311+G**
H       -0.051100      2.155800      0.146700
C        0.437700      1.253700     -0.231700
C        2.633800      0.000000     -0.223300
C        0.437700     -1.253700     -0.231700
C        1.892300     -1.248800      0.250100
C       -0.329100      0.000000      0.209200
C        1.892300      1.248800      0.250100
H        2.683500      0.000000     -1.321000
H        0.405900     -1.298400     -1.329500
H        1.909800     -1.281600      1.348600
H       -0.383400      0.000000      1.322100
H        1.909800      1.281600      1.348600
H        0.405900      1.298400     -1.329500
H        3.665400      0.000000      0.148000
H       -0.051100     -2.155800      0.146700
H        2.396100     -2.156400     -0.102600
H        2.396100      2.156400     -0.102600
N       -1.695100      0.000000     -0.341100
C       -2.441700      1.185200      0.075500
H       -2.027300      2.088200     -0.373500
H       -2.452200      1.308100      1.176200
H       -3.475000      1.087900     -0.267700
C       -2.441700     -1.185200      0.075500
H       -3.475000     -1.087900     -0.267700
H       -2.452200     -1.308000      1.176200
H       -2.027300     -2.088200     -0.373500

26
ax-a MP2/6-311+G**
H       -0.028500     -2.162100      0.904200
C        0.552200     -1.239900      0.808300
C        2.291300     -0.000000     -0.530300
C        0.552200      1.239900      0.808300
C        1.432700      1.267300     -0.445100
C       -0.354900      0.000000      0.820800
C        1.432700     -1.267300     -0.445100
H        3.009100     -0.000000      0.302800
H        1.190800      1.186400      1.700400
H        0.794600      1.333900     -1.334000
H        0.794600     -1.333900     -1.334000
H        1.190800     -1.186400      1.700400
H        2.877400     -0.000000     -1.457100
H       -0.028500      2.162200      0.904200
H        2.074900      2.156400     -0.431100
H        2.074900     -2.156400     -0.431100
H       -0.949300      0.000000      1.760100
N       -1.272000      0.000000     -0.329500
C       -2.119700     -1.188000     -0.333400
H       -1.530500     -2.086800     -0.524200
H       -2.855000     -1.095500     -1.137300
H       -2.663800     -1.319300      0.622300
C       -2.119700      1.188000     -0.333400
H       -1.530500      2.086800     -0.524200
H       -2.663800      1.319300      0.622300
H       -2.855000      1.095500     -1.137300

26
ax-g MP2/6-311+G**
H       -0.150100     -2.268700     -0.561100
C       -0.662300     -1.312500     -0.714900
C       -2.395900      0.284700      0.185100
C       -0.220500      1.202500     -0.717500
C       -1.323600      1.365500      0.337300
C        0.410100     -0.208400     -0.799100
C       -1.772200     -1.105200      0.323600
H       -2.863100      0.374700     -0.806300
H       -0.664400      1.419500     -1.699800
H       -0.906100      1.312500      1.348600
H       -1.388900     -1.228700      1.342700
H       -1.149000     -1.361500     -1.699700
H       -3.189100      0.425900      0.928700
H        0.567200      1.951600     -0.567900
H       -1.771400      2.361600      0.234500
H       -2.536000     -1.880300      0.186000
H        0.844400     -0.296400     -1.803200
N        1.562200     -0.467500      0.086500
C        2.763900      0.209100     -0.384700
H        2.955400     -0.060700     -1.427200
H        3.616000     -0.119800      0.218700
H        2.707100      1.311200     -0.312000
C        1.367200     -0.165400      1.498900
H        0.484400     -0.676300      1.883500
H        1.269200      0.916200      1.703000
H        2.237700     -0.530000      2.054400
