18
eq HF/6-31G*
C       -0.394500      0.075500      0.000000
C        0.271200      2.137000      1.263000
C        0.271200      2.137000     -1.263000
C        0.930300      2.697500      0.000000
C        0.271200      0.602100     -1.266600
C        0.271200      0.602100      1.266600
H       -0.753400      2.499100      1.327700
H       -0.753400      2.499100     -1.327700
H        1.987300      2.437600      0.000000
H        1.292400      0.234700     -1.310500
H        1.292400      0.234700      1.310500
H       -1.447300      0.317700      0.000000
H        0.783800      2.498100      2.149600
H        0.783800      2.498100     -2.149600
H        0.875400      3.782200      0.000000
H       -0.243300      0.223700     -2.142200
H       -0.243300      0.223700      2.142200
Br      -0.380000     -1.913000      0.000000

18
ax HF/6-31G*
C        0.477700     -0.885500      0.000000
C        1.078800      1.247000      1.265500
C        1.078800      1.247000     -1.265500
C        1.736900      1.804900      0.000000
C        1.078800     -0.283600     -1.268200
C        1.078800     -0.283600      1.268200
H        0.057700      1.609300      1.336100
H        0.057700      1.609300     -1.336100
H        2.795100      1.546800      0.000000
H        2.107900     -0.639800     -1.317000
H        2.107900     -0.639800      1.317000
H        1.600300      1.604800      2.148400
H        1.600300      1.604800     -2.148400
H        1.682000      2.889500      0.000000
H        0.570000     -0.670500     -2.143000
H        0.570000     -0.670500      2.143000
H        0.588600     -1.957900      0.000000
Br      -1.511900     -0.667500      0.000000

18
eq B3LYP/6-31G*
C       -0.393100      0.083500      0.000000
C        0.272000      2.152600      1.267200
C        0.272000      2.152600     -1.267200
C        0.933200      2.715400      0.000000
C        0.272000      0.610300     -1.270300
C        0.272000      0.610300      1.270300
H       -0.763700      2.517000      1.330900
H       -0.763700      2.517000     -1.330900
H        2.000600      2.450600      0.000000
H        1.304800      0.240800     -1.313100
H        1.304800      0.240800      1.313100
H       -1.460000      0.322600      0.000000
H        0.786000      2.517100      2.165200
H        0.786000      2.517100     -2.165200
H        0.881800      3.811300      0.000000
H       -0.244500      0.225700     -2.156000
H       -0.244500      0.225700      2.156000
Br      -0.381600     -1.929500      0.000000

18
ax B3LYP/6-31G*
C        0.488000     -0.896800      0.000000
C        1.089300      1.240700      1.270400
C        1.089300      1.240700     -1.270400
C        1.747900      1.802500      0.000000
C        1.089300     -0.295300     -1.272100
C        1.089300     -0.295300      1.272100
H        0.054700      1.600200      1.337900
H        0.054700      1.600200     -1.337900
H        2.817500      1.543000      0.000000
H        2.129500     -0.656100     -1.319900
H        2.129500     -0.656100      1.319900
H        1.610100      1.605700      2.164200
H        1.610100      1.605700     -2.164200
H        1.693300      2.898200      0.000000
H        0.578300     -0.689600     -2.156500
H        0.578300     -0.689600      2.156500
H        0.581400     -1.983800      0.000000
Br      -1.525600     -0.655900      0.000000

18
eq B3LYP-D3/6-31G*
C        0.393900      0.086100      0.000000
C       -0.276000      2.150700     -1.265900
C       -0.276000      2.150700      1.265900
C       -0.944100      2.708000      0.000000
C       -0.276000      0.609100      1.269200
C       -0.276000      0.609100     -1.269200
H        0.760500      2.514300     -1.320500
H        0.760500      2.514300      1.320500
H       -2.007700      2.428600      0.000000
H       -1.308800      0.239000      1.304000
H       -1.308800      0.239000     -1.304000
H        1.458800      0.336500      0.000000
H       -0.784900      2.516900     -2.165900
H       -0.784900      2.516900      2.165900
H       -0.905000      3.804300      0.000000
H        0.237100      0.221500      2.155400
H        0.237100      0.221500     -2.155400
Br       0.387700     -1.926700      0.000000

18
ax B3LYP-D3/6-31G*
C        0.063600      0.000000      1.027700
C       -1.567900     -1.269300     -0.472400
C       -1.567900      1.269300     -0.472400
C       -2.425300      0.000000     -0.601200
C       -0.766900      1.271200      0.837900
C       -0.766900     -1.271200      0.837900
H       -0.870300     -1.328100     -1.317300
H       -0.870300      1.328100     -1.317300
H       -3.193200      0.000000      0.187300
H       -1.465900      1.310900      1.688700
H       -1.465900     -1.310900      1.688700
H       -2.199300     -2.164900     -0.516400
H       -2.199300      2.164900     -0.516400
H       -2.959200      0.000000     -1.559400
H       -0.126500      2.156100      0.909700
H       -0.126500     -2.156100      0.909700
H        0.564400      0.000000      1.997400
Br       1.631400      0.000000     -0.260000

18
eq wB97x-D/6-31G*
C       -0.390300      0.075700      0.000000
C        0.279700      2.135400      1.262000
C        0.279700      2.135400     -1.262000
C        0.945100      2.691600      0.000000
C        0.279700      0.599700     -1.265600
C        0.279700      0.599700      1.265600
H       -0.756000      2.499300      1.317800
H       -0.756000      2.499300     -1.317800
H        2.008500      2.414200      0.000000
H        1.312400      0.230000     -1.301100
H        1.312400      0.230000      1.301100
H       -1.452500      0.336400      0.000000
H        0.790500      2.501100      2.159700
H        0.790500      2.501100     -2.159700
H        0.902400      3.786600      0.000000
H       -0.234100      0.215300     -2.152200
H       -0.234100      0.215300      2.152200
Br      -0.392100     -1.910100      0.000000

18
ax wB97x-D/6-31G*
C        0.469500     -0.899900      0.000000
C        1.080700      1.226800      1.265200
C        1.080700      1.226800     -1.265200
C        1.742800      1.782300      0.000000
C        1.080700     -0.304200     -1.266900
C        1.080700     -0.304200      1.266900
H        0.046600      1.587900      1.327300
H        0.046600      1.587900     -1.327300
H        2.808700      1.510700      0.000000
H        2.120200     -0.663900     -1.304900
H        2.120200     -0.663900      1.304900
H        1.599500      1.591100      2.158800
H        1.599500      1.591100     -2.158800
H        1.696300      2.877100      0.000000
H        0.574100     -0.698000     -2.153200
H        0.574100     -0.698000      2.153200
H        0.565700     -1.986500      0.000000
Br      -1.513200     -0.640100      0.000000

18
eq M06-2X/6-31G*
C       -0.395500      0.077300      0.000000
C        0.278100      2.132300      1.259900
C        0.278100      2.132300     -1.259900
C        0.949900      2.682800      0.000000
C        0.278100      0.597600     -1.263100
C        0.278100      0.597600      1.263100
H       -0.757800      2.495200      1.306700
H       -0.757800      2.495200     -1.306700
H        2.009200      2.392000      0.000000
H        1.310500      0.226500     -1.288600
H        1.310500      0.226500      1.288600
H       -1.457400      0.339300      0.000000
H        0.782800      2.499700      2.159400
H        0.782800      2.499700     -2.159400
H        0.919800      3.777500      0.000000
H       -0.230800      0.208000     -2.149500
H       -0.230800      0.208000      2.149500
Br      -0.390900     -1.905400      0.000000

18
ax M06-2X/6-31G*
C        0.461600     -0.914800      0.000000
C        1.078300      1.203500      1.262900
C        1.078300      1.203500     -1.262900
C        1.748700      1.751400      0.000000
C        1.078300     -0.326400     -1.265900
C        1.078300     -0.326400      1.265900
H        0.043400      1.563200      1.314500
H        0.043400      1.563200     -1.314500
H        2.809500      1.462500      0.000000
H        2.117600     -0.686200     -1.300200
H        2.117600     -0.686200      1.300200
H        1.590400      1.570100      2.158500
H        1.590400      1.570100     -2.158500
H        1.718700      2.845900      0.000000
H        0.570600     -0.721500     -2.150500
H        0.570600     -0.721500      2.150500
H        0.536100     -2.002800      0.000000
Br      -1.510000     -0.608600      0.000000

18
eq wB97x-V/6-31G*
C        0.388769     -0.000000     -1.359887
C        0.171493      1.263731      0.797141
C        0.171493     -1.263731      0.797140
C       -0.363528      0.000000      1.482952
C       -0.158796     -1.266441     -0.704564
C       -0.158796      1.266441     -0.704564
H        1.263469      1.316589      0.930385
H        1.263470     -1.316589      0.930384
H       -1.463690      0.000000      1.435682
H       -1.248957     -1.296840     -0.846501
H       -1.248957      1.296840     -0.846502
H        1.484135     -0.000000     -1.322805
H       -0.247236      2.164044      1.265906
H       -0.247235     -2.164044      1.265907
H       -0.090576     -0.000000      2.546640
H        0.258123     -2.155116     -1.193937
H        0.258123      2.155115     -1.193937
Br      -0.031303      0.000000     -3.279440

18
ax wB97x-V/6-31G*
C        0.359106      0.000000      1.425665
C       -0.442457      1.266329     -0.638276
C       -0.442457     -1.266329     -0.638276
C       -0.246980     -0.000000     -1.483303
C        0.489315     -1.268587      0.579721
C        0.489315      1.268587      0.579721
H       -1.486017      1.324701     -0.297895
H       -1.486017     -1.324701     -0.297895
H        0.769927     -0.000000     -1.908094
H        1.535710     -1.306455      0.234416
H        1.535710      1.306456      0.234416
H       -0.253712      2.163201     -1.243108
H       -0.253712     -2.163201     -1.243108
H       -0.944050     -0.000000     -2.331864
H        0.323992     -2.155995      1.202450
H        0.323992      2.155995      1.202450
H        1.095215      0.000000      2.234045
Br      -1.366879     -0.000000      2.388935

18
eq MP2/6-31G*
C       -0.392400      0.072800      0.000000
C        0.280000      2.127000      1.259300
C        0.280000      2.127000     -1.259300
C        0.947900      2.679800      0.000000
C        0.280000      0.594300     -1.262100
C        0.280000      0.594300      1.262100
H       -0.755300      2.490800      1.311400
H       -0.755300      2.490800     -1.311400
H        2.009600      2.397900      0.000000
H        1.311700      0.221900     -1.292800
H        1.311700      0.221900      1.292800
H       -1.453600      0.342400      0.000000
H        0.787500      2.495300      2.158800
H        0.787500      2.495300     -2.158800
H        0.911200      3.775600      0.000000
H       -0.230300      0.205700     -2.149700
H       -0.230300      0.205700      2.149700
Br      -0.392800     -1.900400      0.000000

18
ax MP2/6-31G*
C        0.454200     -0.911200      0.000000
C        1.075700      1.203600      1.262600
C        1.075700      1.203600     -1.262600
C        1.740900      1.754600      0.000000
C        1.075700     -0.324700     -1.263700
C        1.075700     -0.324700      1.263700
H        0.042300      1.564500      1.321400
H        0.042300      1.564500     -1.321400
H        2.804300      1.476400      0.000000
H        2.114400     -0.685800     -1.299200
H        2.114400     -0.685800      1.299200
H        1.592400      1.569800      2.157500
H        1.592400      1.569800     -2.157500
H        1.702700      2.850400      0.000000
H        0.568600     -0.718600     -2.150800
H        0.568600     -0.718600      2.150800
H        0.539900     -2.000800      0.000000
Br      -1.504800     -0.611200      0.000000

18
eq HF/6-311+G**
C       -0.393500      0.067600      0.000000
C        0.269400      2.130100      1.262600
C        0.269400      2.130100     -1.262600
C        0.926700      2.691500      0.000000
C        0.269400      0.595600     -1.266000
C        0.269400      0.595600      1.266000
H       -0.755900      2.492400      1.328800
H       -0.755900      2.492400     -1.328800
H        1.985200      2.433700      0.000000
H        1.291500      0.228200     -1.312300
H        1.291500      0.228200      1.312300
H       -1.448300      0.306200      0.000000
H        0.782800      2.490800      2.149500
H        0.782800      2.490800     -2.149500
H        0.870200      3.776700      0.000000
H       -0.246700      0.217400     -2.141600
H       -0.246700      0.217400      2.141600
Br      -0.377600     -1.903900      0.000000

18
ax HF/6-311+G**
C        0.474000     -0.880000      0.000000
C        1.070600      1.253900      1.265100
C        1.070600      1.253900     -1.265100
C        1.727600      1.812100      0.000000
C        1.070600     -0.276300     -1.268000
C        1.070600     -0.276300      1.268000
H        0.049100      1.617100      1.336100
H        0.049100      1.617100     -1.336100
H        2.787100      1.555100      0.000000
H        2.100800     -0.632300     -1.319500
H        2.100800     -0.632300      1.319500
H        1.592400      1.612100      2.148300
H        1.592400      1.612100     -2.148300
H        1.671800      2.897100      0.000000
H        0.560300     -0.663800     -2.142300
H        0.560300     -0.663800      2.142300
H        0.589500     -1.952500      0.000000
Br      -1.501700     -0.676800      0.000000

18
eq B3LYP/6-311+G**
C       -0.393500      0.078100      0.000000
C        0.268200      2.146300      1.266900
C        0.268200      2.146300     -1.266900
C        0.925200      2.710700      0.000000
C        0.268200      0.605100     -1.268500
C        0.268200      0.605100      1.268500
H       -0.764900      2.510300      1.335100
H       -0.764900      2.510300     -1.335100
H        1.991800      2.452900      0.000000
H        1.298800      0.236300     -1.313800
H        1.298800      0.236300      1.313800
H       -1.460300      0.307200      0.000000
H        0.783900      2.508700      2.161500
H        0.783900      2.508700     -2.161500
H        0.868500      3.803900      0.000000
H       -0.248800      0.221900     -2.151600
H       -0.248800      0.221900      2.151600
Br      -0.376100     -1.922000      0.000000

18
ax B3LYP/6-311+G**
C        0.486000     -0.891100      0.000000
C        1.082300      1.245000      1.270100
C        1.082300      1.245000     -1.270100
C        1.737000      1.808200      0.000000
C        1.082300     -0.289800     -1.271000
C        1.082300     -0.289800      1.271000
H        0.050800      1.605600      1.342700
H        0.050800      1.605600     -1.342700
H        2.805600      1.554600      0.000000
H        2.120300     -0.649600     -1.324300
H        2.120300     -0.649600      1.324300
H        1.604800      1.608500      2.160300
H        1.604800      1.608500     -2.160300
H        1.677800      2.901100      0.000000
H        0.569300     -0.682900     -2.151700
H        0.569300     -0.682900      2.151700
H        0.580500     -1.975400      0.000000
Br      -1.516200     -0.663100      0.000000

18
eq B3LYP-D3/6-311+G**
C       -0.393900      0.080300      0.000000
C        0.272600      2.144400      1.265200
C        0.272600      2.144400     -1.265200
C        0.937300      2.703200      0.000000
C        0.272600      0.603800     -1.267400
C        0.272600      0.603800      1.267400
H       -0.761400      2.507500      1.323100
H       -0.761400      2.507500     -1.323100
H        2.000100      2.429600      0.000000
H        1.303500      0.234700     -1.304800
H        1.303500      0.234700      1.304800
H       -1.458500      0.322100      0.000000
H        0.782400      2.508700      2.162200
H        0.782400      2.508700     -2.162200
H        0.893700      3.796700      0.000000
H       -0.241000      0.217700     -2.151000
H       -0.241000      0.217700      2.151000
Br      -0.383000     -1.919000      0.000000

18
ax B3LYP-D3/6-311+G**
C        0.479500     -0.904900      0.000000
C        1.084200      1.225000      1.268200
C        1.084200      1.225000     -1.268200
C        1.746700      1.782600      0.000000
C        1.084200     -0.309400     -1.270000
C        1.084200     -0.309400      1.270000
H        0.051100      1.583000      1.328600
H        0.051100      1.583000     -1.328600
H        2.811600      1.513800      0.000000
H        2.122200     -0.669700     -1.314900
H        2.122200     -0.669700      1.314900
H        1.599400      1.591000      2.161400
H        1.599400      1.591000     -2.161400
H        1.700000      2.875900      0.000000
H        0.573600     -0.703300     -2.151600
H        0.573600     -0.703300      2.151600
H        0.558700     -1.990800      0.000000
Br      -1.518300     -0.635800      0.000000

18
eq wB97x-D/6-311+G**
C       -0.390100      0.066800      0.000000
C        0.276600      2.127000      1.260800
C        0.276600      2.127000     -1.260800
C        0.939400      2.683700      0.000000
C        0.276600      0.593200     -1.263500
C        0.276600      0.593200      1.263500
H       -0.757300      2.490200      1.318200
H       -0.757300      2.490200     -1.318200
H        2.002000      2.409900      0.000000
H        1.308100      0.224300     -1.301100
H        1.308100      0.224300      1.301100
H       -1.451900      0.323300      0.000000
H        0.786800      2.492200      2.156500
H        0.786800      2.492200     -2.156500
H        0.895100      3.776700      0.000000
H       -0.236700      0.209400     -2.148300
H       -0.236700      0.209400      2.148300
Br      -0.388000     -1.899700      0.000000

18
ax wB97x-D/6-311+G**
C        0.463500     -0.893000      0.000000
C        1.071600      1.232300      1.263500
C        1.071600      1.232300     -1.263500
C        1.733100      1.787000      0.000000
C        1.071600     -0.297000     -1.265500
C        1.071600     -0.297000      1.265500
H        0.039600      1.594200      1.325000
H        0.039600      1.594200     -1.325000
H        2.797300      1.515800      0.000000
H        2.109600     -0.655600     -1.308300
H        2.109600     -0.655600      1.308300
H        1.588200      1.596900      2.155800
H        1.588200      1.596900     -2.155800
H        1.687800      2.879800      0.000000
H        0.563700     -0.689600     -2.149200
H        0.563700     -0.689600      2.149200
H        0.565700     -1.977300      0.000000
Br      -1.501500     -0.648500      0.000000

18
eq M06-2X/6-311+G**
C       -0.396800      0.071300      0.000000
C        0.274900      2.125900      1.259700
C        0.274900      2.125900     -1.259700
C        0.946100      2.676600      0.000000
C        0.274900      0.591500     -1.262300
C        0.274900      0.591500      1.262300
H       -0.758700      2.488800      1.307800
H       -0.758700      2.488800     -1.307800
H        2.003800      2.387800      0.000000
H        1.305500      0.220900     -1.289600
H        1.305500      0.220900      1.289600
H       -1.458200      0.326500      0.000000
H        0.780200      2.491800      2.156900
H        0.780200      2.491800     -2.156900
H        0.914200      3.769000      0.000000
H       -0.235000      0.203200     -2.146100
H       -0.235000      0.203200      2.146100
Br      -0.386800     -1.896800      0.000000

18
ax M06-2X/6-311+G**
C        0.457800     -0.912000      0.000000
C        1.071100      1.205700      1.262400
C        1.071100      1.205700     -1.262400
C        1.742000      1.752900      0.000000
C        1.071100     -0.324000     -1.265700
C        1.071100     -0.324000      1.265700
H        0.038900      1.566500      1.313700
H        0.038900      1.566500     -1.313700
H        2.800900      1.464800      0.000000
H        2.108600     -0.682800     -1.304300
H        2.108600     -0.682800      1.304300
H        1.582700      1.571400      2.156000
H        1.582700      1.571400     -2.156000
H        1.711200      2.845300      0.000000
H        0.560700     -0.717400     -2.146800
H        0.560700     -0.717400      2.146800
H        0.531600     -1.997700      0.000000
Br      -1.500900     -0.611800      0.000000

18
eq wB97x-V/6-311+G**
C        0.387642     -0.000002     -1.358794
C        0.170998      1.262359      0.797219
C        0.171003     -1.262358      0.797214
C       -0.363840     -0.000001      1.481773
C       -0.156925     -1.265103     -0.703287
C       -0.156920      1.265101     -0.703285
H        1.261298      1.315855      0.932257
H        1.261305     -1.315844      0.932243
H       -1.462607     -0.000001      1.434228
H       -1.245497     -1.297827     -0.846708
H       -1.245491      1.297839     -0.846712
H        1.481766     -0.000001     -1.329977
H       -0.247807      2.161205      1.264546
H       -0.247789     -2.161204      1.264549
H       -0.092397     -0.000005      2.544057
H        0.261457     -2.151622     -1.191469
H        0.261475      2.151615     -1.191464
Br      -0.037671     -0.000008     -3.276389

18
ax wB97x-V/6-311+G**
C        0.360336      0.000000      1.422307
C       -0.441528      1.264833     -0.638145
C       -0.441533     -1.264832     -0.638140
C       -0.246002     -0.000001     -1.482377
C        0.488961     -1.267689      0.578937
C        0.488955      1.267691      0.578941
H       -1.483654      1.321848     -0.297864
H       -1.483657     -1.321837     -0.297850
H        0.769237     -0.000005     -1.907612
H        1.534264     -1.309012      0.235045
H        1.534262      1.309015      0.235056
H       -0.254628      2.160607     -1.241918
H       -0.254644     -2.160608     -1.241911
H       -0.942300     -0.000001     -2.329249
H        0.321219     -2.152163      1.202051
H        0.321207      2.152166      1.202054
H        1.093092      0.000004      2.231154
Br      -1.363587     -0.000016      2.389522

18
eq MP2/6-311+G**
C       -0.398700      0.067800      0.000000
C        0.275600      2.120700      1.260400
C        0.275600      2.120700     -1.260400
C        0.951500      2.668100      0.000000
C        0.275600      0.584800     -1.263900
C        0.275600      0.584800      1.263900
H       -0.760600      2.483700      1.304800
H       -0.760600      2.483700     -1.304800
H        2.009100      2.370800      0.000000
H        1.307900      0.211100     -1.288000
H        1.307900      0.211100      1.288000
H       -1.463900      0.325900      0.000000
H        0.781500      2.488000      2.160700
H        0.781500      2.488000     -2.160700
H        0.925200      3.763900      0.000000
H       -0.238100      0.193500     -2.148400
H       -0.238100      0.193500      2.148400
Br      -0.388100     -1.888400      0.000000

18
ax MP2/6-311+G**
C        0.445100     -0.924800      0.000000
C        1.064800      1.187500      1.263800
C        1.064800      1.187500     -1.263800
C        1.739200      1.731500      0.000000
C        1.064800     -0.343300     -1.267800
C        1.064800     -0.343300      1.267800
H        0.031000      1.550300      1.313900
H        0.031000      1.550300     -1.313900
H        2.798100      1.435200      0.000000
H        2.104300     -0.704500     -1.303700
H        2.104300     -0.704500      1.303700
H        1.579300      1.554000      2.159500
H        1.579300      1.554000     -2.159500
H        1.713200      2.827200      0.000000
H        0.549500     -0.739300     -2.149200
H        0.549500     -0.739300      2.149200
H        0.503400     -2.016400      0.000000
Br      -1.491500     -0.586800      0.000000
