22
eq-CH HF/6-31G*
C        0.390500      0.569300      0.000000
C       -0.274600     -1.537800      1.263000
C       -0.274600     -1.537800     -1.263000
C       -0.931200     -2.100600      0.000000
C       -0.274600     -0.006400     -1.262500
C       -0.274600     -0.006400      1.262500
H        0.751600     -1.896800      1.324600
H        0.751600     -1.896800     -1.324600
H       -1.989400     -1.843100      0.000000
H       -1.301600      0.353000     -1.318900
H       -1.301600      0.353000      1.318900
H        1.435400      0.262500      0.000000
H       -0.785100     -1.907100      2.148400
H       -0.785100     -1.907100     -2.148400
H       -0.875800     -3.185800      0.000000
H        0.234500      0.370000     -2.145100
H        0.234500      0.370000      2.145100
C        0.344100      2.075100      0.000000
H       -0.644600      2.511200      0.000000
C        1.393000      2.874400      0.000000
H        1.288300      3.945100      0.000000
H        2.399600      2.491200      0.000000

22
eq-CC HF/6-31G*
C        0.623400     -0.214100      0.455700
C       -1.362700      1.349300      0.263900
C       -1.713200     -1.143400      0.058700
C       -2.194000      0.240200     -0.385500
C       -0.215500     -1.326400     -0.201700
C        0.134300      1.164100     -0.003600
H       -1.539500      1.349100      1.338300
H       -1.910700     -1.268400      1.122200
H       -2.112700      0.317800     -1.468600
H       -0.027600     -1.319600     -1.273900
H        0.322600      1.275700     -1.069700
H        0.454200     -0.281100      1.532300
H       -1.684100      2.320800     -0.101700
H       -2.275200     -1.919300     -0.454000
H       -3.245400      0.368200     -0.142700
H        0.108400     -2.297700      0.164100
H        0.697800      1.945000      0.498800
C        2.095600     -0.466800      0.232200
H        2.440500     -1.424400      0.593900
C        2.974100      0.330400     -0.345400
H        4.003100      0.035200     -0.451700
H        2.717000      1.299700     -0.732800

22
ax-CH HF/6-31G*
C        0.029700     -0.963300      0.000000
C       -0.616300      1.175800     -1.264600
C       -0.616300      1.175800      1.264600
C       -1.273400      1.736200      0.000000
C       -0.616300     -0.357000      1.263000
C       -0.616300     -0.357000     -1.263000
H        0.403000      1.548500     -1.338100
H        0.403000      1.548500      1.338100
H       -2.330400      1.474100      0.000000
H       -1.646900     -0.703800      1.317500
H       -1.646900     -0.703800     -1.317500
H       -1.136300      1.537800     -2.147400
H       -1.136300      1.537800      2.147400
H       -1.222800      2.821700      0.000000
H       -0.113300     -0.734800      2.148300
H       -0.113300     -0.734800     -2.148300
C        1.532600     -0.809400      0.000000
H        1.923300      0.195600      0.000000
C        2.389500     -1.812500      0.000000
H        3.452700     -1.647800      0.000000
H        2.064500     -2.839600      0.000000
H       -0.179500     -2.029900      0.000000

22
ax-CC HF/6-31G*
C        0.630900     -0.441300      0.821500
C       -1.342200     -0.961600     -0.718500
C       -0.820600      1.443000     -0.145600
C       -1.924300      0.432200     -0.469300
C        0.052100      0.969200      1.023600
C       -0.502200     -1.427700      0.473600
H       -0.726600     -0.941300     -1.615100
H       -0.208500      1.594000     -1.029500
H       -2.626200      0.383700      0.362200
H       -0.558400      0.949200      1.924300
H       -1.149700     -1.530400      1.342400
H       -2.141600     -1.673900     -0.905000
H       -1.258400      2.407500      0.098200
H       -2.491300      0.763600     -1.335100
H        0.848400      1.681500      1.216300
H       -0.088200     -2.414200      0.280700
C        1.764900     -0.542600     -0.178300
H        2.057700     -1.557700     -0.404400
C        2.442600      0.431300     -0.755700
H        3.255600      0.215500     -1.426400
H        2.230000      1.472000     -0.590600
H        1.050500     -0.764200      1.774400

22
eq-CH B3LYP/6-31G*
C        0.390700      0.575000      0.000000
C       -0.276300     -1.544300      1.267300
C       -0.276300     -1.544300     -1.267300
C       -0.934000     -2.110000      0.000000
C       -0.276300     -0.007800     -1.267700
C       -0.276300     -0.007800      1.267700
H        0.761200     -1.905500      1.328000
H        0.761200     -1.905500     -1.328000
H       -2.002900     -1.848800      0.000000
H       -1.314000      0.355600     -1.322200
H       -1.314000      0.355600      1.322200
H        1.446800      0.263900      0.000000
H       -0.788300     -1.918900      2.162900
H       -0.788300     -1.918900     -2.162900
H       -0.880700     -3.206300      0.000000
H        0.234400      0.375300     -2.160000
H        0.234400      0.375300      2.160000
C        0.343500      2.080200      0.000000
H       -0.657800      2.517600      0.000000
C        1.403100      2.890100      0.000000
H        1.298900      3.972000      0.000000
H        2.419800      2.501100      0.000000

22
eq-CC B3LYP/6-31G*
C        0.627400     -0.220600      0.454900
C       -1.360900      1.357900      0.264300
C       -1.724000     -1.142800      0.059000
C       -2.200300      0.247900     -0.385600
C       -0.222700     -1.334500     -0.203800
C        0.140400      1.164400     -0.002400
H       -1.538800      1.357100      1.350000
H       -1.921200     -1.266200      1.134400
H       -2.116400      0.325500     -1.479800
H       -0.033300     -1.325400     -1.287100
H        0.333300      1.274900     -1.079700
H        0.449700     -0.291900      1.542800
H       -1.682000      2.341500     -0.101700
H       -2.297700     -1.925100     -0.454500
H       -3.262400      0.382300     -0.143500
H        0.104000     -2.317500      0.160900
H        0.717200      1.950200      0.501600
C        2.098500     -0.477500      0.232600
H        2.442600     -1.452800      0.584100
C        2.985100      0.335900     -0.343800
H        4.025400      0.043500     -0.459700
H        2.718600      1.320100     -0.719000

22
ax-CH B3LYP/6-31G*
C       -0.705900      0.000000      0.663200
C        1.270100      1.269300     -0.398300
C        1.270100     -1.269300     -0.398300
C        2.133800      0.000000     -0.335200
C        0.187200     -1.267800      0.693200
C        0.187200      1.267800      0.693200
H        0.801100      1.341700     -1.389800
H        0.801100     -1.341700     -1.389800
H        2.704400      0.000000      0.605800
H        0.678700     -1.316100      1.676200
H        0.678700      1.316100      1.676200
H        1.899500      2.162200     -0.292500
H        1.899500     -2.162200     -0.292500
H        2.872100      0.000000     -1.147400
H       -0.440500     -2.163600      0.611000
H       -0.440500      2.163600      0.611000
C       -1.656600      0.000000     -0.510100
H       -1.211700      0.000000     -1.505700
C       -2.986800      0.000000     -0.409200
H       -3.629800      0.000000     -1.285800
H       -3.487000      0.000000      0.557900
H       -1.319500      0.000000      1.574600

22
ax-CC B3LYP/6-31G*
C       -0.631100      0.454400      0.822300
C        1.351700      0.954500     -0.725800
C        0.809000     -1.451200     -0.137900
C        1.924400     -0.447600     -0.469100
C       -0.061400     -0.964500      1.034400
C        0.514000      1.436800      0.467700
H        0.723600      0.931100     -1.627500
H        0.184800     -1.596800     -1.028400
H        2.632800     -0.399100      0.371900
H        0.554700     -0.946300      1.944800
H        1.167900      1.541500      1.345300
H        2.162400      1.667100     -0.925400
H        1.240300     -2.430800      0.106300
H        2.497200     -0.791800     -1.339800
H       -0.873400     -1.675300      1.231500
H        0.100300      2.434200      0.267200
C       -1.763600      0.554400     -0.179300
H       -2.056700      1.580600     -0.413600
C       -2.442800     -0.435700     -0.760800
H       -3.263600     -0.229400     -1.442800
H       -2.221100     -1.484500     -0.583000
H       -1.051100      0.792900      1.783900

22
eq-CH B3LYP-D3/6-31G*
C       -0.672300      0.000000     -0.171400
C        1.543100      1.266200     -0.272100
C        1.543200     -1.266100     -0.272400
C        2.298900     -0.000000      0.157300
C        0.101900     -1.266600      0.259000
C        0.101900      1.266500      0.259300
H        1.521800      1.318100     -1.370800
H        1.521800     -1.317800     -1.371100
H        2.408900     -0.000100      1.252000
H        0.120500     -1.313400      1.358800
H        0.120400      1.313100      1.359000
H       -0.736200      0.000100     -1.270600
H        2.071800      2.163700      0.073500
H        2.071900     -2.163700      0.073100
H        3.313500      0.000000     -0.261000
H       -0.435300     -2.159600     -0.083500
H       -0.435300      2.159600     -0.083100
C       -2.068600     -0.000000      0.389100
H       -2.132000     -0.000200      1.479900
C       -3.192400      0.000000     -0.328500
H       -4.173700     -0.000000      0.139000
H       -3.172900      0.000100     -1.417000

22
eq-CC B3LYP-D3/6-31G*
C        0.626100     -0.219100      0.459400
C       -1.361800      1.355000      0.267800
C       -1.720400     -1.143400      0.058600
C       -2.195900      0.246100     -0.390600
C       -0.219200     -1.332100     -0.205600
C        0.138900      1.164300     -0.000900
H       -1.538900      1.343100      1.353600
H       -1.914100     -1.260500      1.135300
H       -2.098800      0.323700     -1.483700
H       -0.029900     -1.312800     -1.288700
H        0.328600      1.268600     -1.079300
H        0.443400     -0.290900      1.546200
H       -1.685300      2.340200     -0.091000
H       -2.294200     -1.928000     -0.450800
H       -3.260200      0.379400     -0.158700
H        0.110100     -2.316500      0.152700
H        0.717500      1.951300      0.498900
C        2.096700     -0.474800      0.238800
H        2.442600     -1.446800      0.597600
C        2.978000      0.335500     -0.349500
H        4.018800      0.045900     -0.467900
H        2.706000      1.315200     -0.732800

22
ax-CH B3LYP-D3/6-31G*
C       -0.703700     -0.000000      0.671700
C        1.260500      1.268400     -0.402500
C        1.260500     -1.268400     -0.402600
C        2.125600      0.000000     -0.341600
C        0.189400     -1.266800      0.700400
C        0.189300      1.266800      0.700500
H        0.779700      1.333700     -1.388600
H        0.779700     -1.333600     -1.388700
H        2.695300      0.000000      0.599900
H        0.692100     -1.308900      1.677900
H        0.692100      1.308900      1.678000
H        1.889000      2.162900     -0.307200
H        1.889100     -2.162800     -0.307300
H        2.862600      0.000100     -1.154800
H       -0.438700     -2.163100      0.627400
H       -0.438800      2.163000      0.627500
C       -1.645300     -0.000000     -0.507800
H       -1.189600     -0.000100     -1.498100
C       -2.976000      0.000000     -0.417400
H       -3.612600      0.000000     -1.298600
H       -3.482500      0.000100      0.546500
H       -1.319400     -0.000100      1.581800

22
ax-CC B3LYP-D3/6-31G*
C       -0.627900      0.463100      0.829100
C        1.336800      0.946600     -0.737700
C        0.792900     -1.451500     -0.130800
C        1.909900     -0.454500     -0.475800
C       -0.058700     -0.954100      1.050700
C        0.519900      1.438600      0.466000
H        0.690300      0.913600     -1.625900
H        0.156500     -1.589900     -1.013300
H        2.621600     -0.400900      0.362000
H        0.572500     -0.925800      1.950200
H        1.185300      1.534400      1.335900
H        2.144600      1.655800     -0.958500
H        1.219500     -2.433900      0.109200
H        2.476400     -0.805900     -1.347600
H       -0.869300     -1.660800      1.267200
H        0.112700      2.439700      0.270800
C       -1.752900      0.555600     -0.180600
H       -2.047500      1.579800     -0.421500
C       -2.418200     -0.441100     -0.766500
H       -3.232800     -0.244100     -1.458500
H       -2.189400     -1.487100     -0.582000
H       -1.051600      0.809400      1.786100

22
eq-CH wB97x-D/6-31G*
C        0.668200      0.000000     -0.170800
C       -1.537800     -1.262400     -0.271300
C       -1.537800      1.262400     -0.271300
C       -2.291000      0.000000      0.156900
C       -0.101200      1.262300      0.258500
C       -0.101200     -1.262300      0.258500
H       -1.516900     -1.314800     -1.369100
H       -1.516900      1.314800     -1.369100
H       -2.401600      0.000000      1.250800
H       -0.119800      1.309400      1.357700
H       -0.119900     -1.309400      1.357700
H        0.735100      0.000000     -1.269200
H       -2.065800     -2.158000      0.076300
H       -2.065800      2.158000      0.076300
H       -3.303600      0.000000     -0.263100
H        0.435700      2.153800     -0.085800
H        0.435700     -2.153800     -0.085800
C        2.062400     -0.000000      0.389700
H        2.129300     -0.000000      1.479700
C        3.181000      0.000000     -0.329600
H        4.161900      0.000000      0.136900
H        3.156700      0.000000     -1.417400

22
eq-CC wB97x-D/6-31G*
C        0.622400     -0.220700      0.460300
C       -1.355300      1.351000      0.267700
C       -1.715600     -1.138800      0.057000
C       -2.187200      0.247100     -0.390700
C       -0.219000     -1.328100     -0.204000
C        0.140700      1.159300      0.001200
H       -1.533700      1.339000      1.352400
H       -1.911700     -1.256900      1.132400
H       -2.089100      0.325400     -1.482800
H       -0.027900     -1.309000     -1.286300
H        0.331300      1.264100     -1.076600
H        0.443000     -0.291800      1.546400
H       -1.676400      2.335200     -0.092500
H       -2.288000     -1.920700     -0.455500
H       -3.250000      0.381300     -0.158000
H        0.107500     -2.311800      0.156200
H        0.717800      1.944500      0.504100
C        2.090000     -0.476200      0.236400
H        2.439400     -1.447400      0.591000
C        2.964900      0.336800     -0.349900
H        4.005100      0.048900     -0.471400
H        2.687100      1.316700     -0.728400

22
ax-CH wB97x-D/6-31G*
C        0.699200      0.000000      0.670600
C       -1.255400     -1.264400     -0.401300
C       -1.255400      1.264400     -0.401300
C       -2.117700      0.000000     -0.340400
C       -0.187900      1.262800      0.698500
C       -0.187900     -1.262800      0.698500
H       -0.775900     -1.330800     -1.387400
H       -0.775900      1.330800     -1.387400
H       -2.687300      0.000000      0.600100
H       -0.690400      1.307800      1.675200
H       -0.690400     -1.307800      1.675200
H       -1.884200     -2.157000     -0.303800
H       -1.884200      2.157000     -0.303800
H       -2.852200      0.000000     -1.154200
H        0.441500      2.156800      0.622500
H        0.441500     -2.156800      0.622500
C        1.638000      0.000000     -0.508200
H        1.185200      0.000000     -1.499800
C        2.965000      0.000000     -0.415100
H        3.601000      0.000000     -1.295800
H        3.467800      0.000000      0.550200
H        1.316700      0.000000      1.578300

22
ax-CC wB97x-D/6-31G*
C        0.623000     -0.464200      0.829000
C       -1.330500     -0.941600     -0.736200
C       -0.784600      1.448100     -0.130200
C       -1.899200      0.456400     -0.476900
C        0.061000      0.949900      1.048800
C       -0.521600     -1.433200      0.466900
H       -0.682700     -0.911000     -1.622900
H       -0.147400      1.587300     -1.011700
H       -2.613000      0.404600      0.358100
H       -0.571000      0.924400      1.947100
H       -1.189700     -1.526600      1.334000
H       -2.139700     -1.647500     -0.956700
H       -1.211100      2.428900      0.111400
H       -2.460100      0.808400     -1.350500
H        0.873300      1.653600      1.265400
H       -0.116100     -2.434200      0.272800
C        1.741200     -0.557600     -0.183900
H        2.029500     -1.580300     -0.434900
C        2.407200      0.438400     -0.762400
H        3.216700      0.241200     -1.459100
H        2.183300      1.483700     -0.567100
H        1.049000     -0.810000      1.783200

22
eq-CH M06-2X/6-31G*
C       -0.667000      0.000000     -0.171900
C        1.535600      1.260300     -0.274300
C        1.535600     -1.260300     -0.274300
C        2.287400      0.000000      0.159600
C        0.101600     -1.259900      0.260200
C        0.101600      1.259900      0.260200
H        1.510000      1.303600     -1.372100
H        1.510000     -1.303600     -1.372100
H        2.387500      0.000000      1.254100
H        0.124000     -1.297300      1.359700
H        0.124000      1.297300      1.359700
H       -0.735500      0.000000     -1.270500
H        2.064400      2.157800      0.065100
H        2.064400     -2.157800      0.065100
H        3.302700      0.000000     -0.252000
H       -0.438200     -2.152200     -0.075600
H       -0.438200      2.152200     -0.075600
C       -2.059400      0.000000      0.390500
H       -2.124700     -0.000000      1.480800
C       -3.176500      0.000000     -0.330400
H       -4.158100      0.000000      0.132900
H       -3.146800      0.000000     -1.417500

22
eq-CC M06-2X/6-31G*
C        0.620000     -0.226000      0.464300
C       -1.347900      1.351000      0.270500
C       -1.716400     -1.133900      0.058200
C       -2.179500      0.252300     -0.395300
C       -0.221700     -1.327800     -0.204900
C        0.146300      1.154000      0.002800
H       -1.525700      1.329900      1.354800
H       -1.909100     -1.243500      1.134700
H       -2.068100      0.328900     -1.485900
H       -0.030300     -1.299600     -1.286900
H        0.336800      1.250400     -1.075900
H        0.437400     -0.298200      1.550000
H       -1.666500      2.337800     -0.082500
H       -2.293700     -1.915200     -0.448200
H       -3.243300      0.391300     -0.173900
H        0.105200     -2.313200      0.148700
H        0.730500      1.936700      0.500800
C        2.085700     -0.482100      0.234500
H        2.437900     -1.457200      0.575300
C        2.952300      0.340900     -0.349400
H        3.991800      0.059300     -0.483600
H        2.664400      1.323200     -0.712300

22
ax-CH M06-2X/6-31G*
C        0.696700     -0.000000      0.674600
C       -1.247000     -1.261900     -0.405600
C       -1.247000      1.261900     -0.405600
C       -2.111200      0.000000     -0.341400
C       -0.189800      1.261200      0.703000
C       -0.189800     -1.261200      0.703000
H       -0.758600     -1.318200     -1.387500
H       -0.758600      1.318200     -1.387500
H       -2.673800      0.000000      0.603000
H       -0.701300      1.300900      1.674900
H       -0.701300     -1.300900      1.674900
H       -1.873000     -2.156900     -0.319700
H       -1.873000      2.156900     -0.319700
H       -2.849800      0.000000     -1.150600
H        0.440000      2.155100      0.634700
H        0.440000     -2.155100      0.634700
C        1.628100     -0.000000     -0.509300
H        1.172700     -0.000000     -1.499800
C        2.955000      0.000000     -0.416700
H        3.591500      0.000000     -1.296100
H        3.454300      0.000000      0.549700
H        1.321500     -0.000000      1.577200

22
ax-CC M06-2X/6-31G*
C        0.617300     -0.477100      0.830200
C       -1.328600     -0.927700     -0.742000
C       -0.761500      1.449600     -0.128300
C       -1.887600      0.471300     -0.472300
C        0.071600      0.940900      1.054200
C       -0.534800     -1.432800      0.464400
H       -0.670000     -0.890900     -1.620500
H       -0.121000      1.573900     -1.009300
H       -2.593600      0.419200      0.368900
H       -0.566900      0.919200      1.947600
H       -1.209200     -1.518000      1.327100
H       -2.139200     -1.625700     -0.978100
H       -1.173700      2.436900      0.108400
H       -2.452400      0.832400     -1.338800
H        0.891900      1.632700      1.277700
H       -0.137300     -2.436800      0.271600
C        1.724700     -0.568100     -0.193700
H        2.000600     -1.588500     -0.467500
C        2.391800      0.435600     -0.757000
H        3.193600      0.249600     -1.464600
H        2.173300      1.476500     -0.535000
H        1.045900     -0.831700      1.779800

22
eq-CH wB97x-V/6-31G*
C       -0.167935      0.000003     -0.745488
C       -0.266980     -1.263810      1.462106
C       -0.266977      1.263810      1.462110
C        0.166580     -0.000001      2.215776
C        0.265718      1.263254      0.023384
C        0.265716     -1.263251      0.023381
H       -1.367312     -1.312319      1.440148
H       -1.367309      1.312323      1.440152
H        1.263264     -0.000002      2.320954
H        1.367407      1.306245      0.042759
H        1.367405     -1.306245      0.042756
H       -1.268733      0.000004     -0.812654
H        0.078046     -2.162575      1.991499
H        0.078051      2.162573      1.991505
H       -0.249409     -0.000002      3.232639
H       -0.075966      2.157552     -0.515643
H       -0.075971     -2.157547     -0.515649
C        0.392916      0.000004     -2.144463
H        1.485112      0.000014     -2.214328
C       -0.332154     -0.000007     -3.261810
H        0.130612     -0.000006     -4.247021
H       -1.422081     -0.000017     -3.232114

22
eq-CC wB97x-V/6-31G*
C       -0.332334      0.082310     -0.812845
C       -0.495119     -1.128167      1.409032
C       -0.474404      1.398809      1.361494
C       -0.072273      0.146401      2.150480
C        0.093615      1.361431     -0.062933
C        0.078418     -1.161715     -0.014008
H       -1.594802     -1.169385      1.357857
H       -1.573380      1.457704      1.311007
H        1.021036      0.139973      2.285458
H        1.194110      1.393249     -0.023719
H        1.178108     -1.205845      0.039369
H       -1.436043      0.094491     -0.871593
H       -0.171855     -2.018491      1.965641
H       -0.132463      2.304702      1.880635
H       -0.515997      0.168854      3.155300
H       -0.228384      2.249655     -0.625688
H       -0.252917     -2.070301     -0.536002
C        0.191969      0.111354     -2.229626
H       -0.118296      0.983531     -2.812183
C        0.986552     -0.789619     -2.806512
H        1.319394     -0.669302     -3.835770
H        1.335065     -1.679639     -2.285395

22
ax-CH wB97x-V/6-31G*
C        0.671049      0.000008      0.768376
C       -0.399933      1.265718     -1.188101
C       -0.399931     -1.265720     -1.188090
C       -0.332656     -0.000005     -2.053116
C        0.702485     -1.264417     -0.119066
C        0.702483      1.264427     -0.119076
H       -1.388497      1.328194     -0.708036
H       -1.388494     -1.328192     -0.708022
H        0.613983     -0.000007     -2.617050
H        1.681213     -1.308878     -0.622740
H        1.681211      1.308888     -0.622749
H       -0.304629      2.161552     -1.816992
H       -0.304626     -2.161560     -1.816972
H       -1.143174     -0.000009     -2.794900
H        0.626766     -2.160307      0.512290
H        0.626759      2.160322      0.512272
C       -0.516989      0.000014      1.702919
H       -1.509431      0.000052      1.246417
C       -0.425694     -0.000021      3.032289
H       -1.308791     -0.000012      3.668854
H        0.541197     -0.000059      3.536712
H        1.575700      0.000011      1.394780

22
ax-CC wB97x-V/6-31G*
C        0.757162      0.089015      0.920164
C       -0.252583      1.395650     -1.022449
C       -0.232443     -1.130280     -1.105850
C       -0.142674      0.162282     -1.928076
C        0.821067     -1.153233      0.012982
C        0.831536      1.370628      0.062409
H       -1.245594      1.411058     -0.547093
H       -1.239369     -1.206819     -0.672557
H        0.821937      0.190704     -2.460310
H        1.821154     -1.184770     -0.446487
H        1.821516      1.418033     -0.417265
H       -0.168311      2.315969     -1.616700
H       -0.098599     -2.005409     -1.756932
H       -0.928828      0.179084     -2.695418
H        0.729053     -2.069205      0.612809
H        0.750441      2.257068      0.708381
C       -0.441985      0.137678      1.846465
H       -0.569492      1.093119      2.364547
C       -1.309927     -0.838794      2.109684
H       -2.120007     -0.693223      2.822005
H       -1.251305     -1.818532      1.638101
H        1.647249      0.079976      1.571591

22
eq-CH MP2/6-31G*
C        0.665900      0.000000     -0.165200
C       -1.533700     -1.259200     -0.274600
C       -1.533700      1.259200     -0.274600
C       -2.286100      0.000000      0.154800
C       -0.102000      1.258800      0.262300
C       -0.102000     -1.258800      0.262300
H       -1.507000     -1.307000     -1.371900
H       -1.507000      1.307000     -1.371900
H       -2.395300      0.000000      1.248100
H       -0.125200      1.302300      1.361000
H       -0.125200     -1.302300      1.361000
H        0.736900      0.000000     -1.264200
H       -2.064300     -2.156800      0.065600
H       -2.064300      2.156800      0.065600
H       -3.300200      0.000000     -0.263000
H        0.438900      2.150600     -0.077200
H        0.438900     -2.150600     -0.077200
C        2.055600     -0.000000      0.396200
H        2.130800     -0.000000      1.485700
C        3.176100      0.000000     -0.337400
H        4.160500      0.000000      0.119700
H        3.141600      0.000000     -1.423700

22
eq-CC MP2/6-31G*
C        0.618000     -0.221000      0.468800
C       -1.353000      1.345800      0.271600
C       -1.711000     -1.137200      0.051500
C       -2.178700      0.247000     -0.396600
C       -0.215400     -1.323100     -0.205200
C        0.141300      1.155900      0.007400
H       -1.534500      1.326500      1.355000
H       -1.910000     -1.256200      1.125500
H       -2.071300      0.328200     -1.487000
H       -0.019000     -1.293500     -1.286100
H        0.333100      1.257800     -1.069800
H        0.429700     -0.292000      1.553600
H       -1.674900      2.332800     -0.082300
H       -2.282700     -1.919300     -0.462800
H       -3.244300      0.381000     -0.173900
H        0.113300     -2.309100      0.148000
H        0.719500      1.941600      0.508900
C        2.083600     -0.475500      0.248800
H        2.444200     -1.438100      0.616800
C        2.954100      0.337900     -0.363600
H        3.994200      0.052900     -0.486600
H        2.669500      1.308200     -0.756200

22
ax-CH MP2/6-31G*
C       -0.694800     -0.000000      0.670900
C        1.246400      1.262000     -0.403200
C        1.246400     -1.262000     -0.403200
C        2.107700      0.000000     -0.343000
C        0.189400     -1.259700      0.702800
C        0.189400      1.259700      0.702800
H        0.762100      1.327400     -1.385900
H        0.762100     -1.327400     -1.385900
H        2.677300      0.000000      0.596800
H        0.698300     -1.302600      1.676400
H        0.698300      1.302600      1.676400
H        1.876400      2.155100     -0.311300
H        1.876400     -2.155100     -0.311300
H        2.843500      0.000000     -1.156400
H       -0.442500     -2.153500      0.634600
H       -0.442500      2.153500      0.634600
C       -1.621100      0.000000     -0.512100
H       -1.172300     -0.000000     -1.504800
C       -2.957400      0.000000     -0.414400
H       -3.596100      0.000000     -1.292200
H       -3.456000      0.000000      0.551600
H       -1.321900     -0.000000      1.574000

22
ax-CC MP2/6-31G*
C        0.612800     -0.476800      0.829400
C       -1.334400     -0.925300     -0.737000
C       -0.755200      1.451000     -0.132200
C       -1.882400      0.478300     -0.479900
C        0.072000      0.941500      1.051200
C       -0.544000     -1.425900      0.471200
H       -0.682100     -0.905600     -1.619800
H       -0.111600      1.577800     -1.009500
H       -2.598000      0.437200      0.353300
H       -0.567000      0.923500      1.944600
H       -1.219400     -1.503400      1.334500
H       -2.153500     -1.618900     -0.963300
H       -1.167200      2.439900      0.104100
H       -2.437900      0.839000     -1.354100
H        0.893300      1.632300      1.276700
H       -0.153200     -2.435000      0.286500
C        1.710700     -0.576800     -0.200500
H        1.967300     -1.597500     -0.492600
C        2.412300      0.425100     -0.747500
H        3.207300      0.225900     -1.459400
H        2.229300      1.467500     -0.509200
H        1.042600     -0.829200      1.780800

22
eq-CH HF/6-311+G**
C        0.390600      0.569600      0.000000
C       -0.272700     -1.538000      1.262400
C       -0.272700     -1.538000     -1.262400
C       -0.927500     -2.102000      0.000000
C       -0.272700     -0.007400     -1.262300
C       -0.272700     -0.007400      1.262300
H        0.754400     -1.896900      1.325500
H        0.754400     -1.896900     -1.325500
H       -1.987200     -1.847200      0.000000
H       -1.300500      0.352700     -1.319900
H       -1.300500      0.352700      1.319900
H        1.437300      0.267400      0.000000
H       -0.784000     -1.906700      2.148000
H       -0.784000     -1.906700     -2.148000
H       -0.869100     -3.187600      0.000000
H        0.237400      0.368100     -2.145300
H        0.237400      0.368100      2.145300
C        0.339300      2.074400      0.000000
H       -0.650400      2.510400      0.000000
C        1.386200      2.878400      0.000000
H        1.273500      3.948700      0.000000
H        2.394200      2.496600      0.000000

22
eq-CC HF/6-311+G**
C        0.623100     -0.213200      0.449100
C       -1.362000      1.349700      0.262200
C       -1.713800     -1.142500      0.062000
C       -2.196000      0.240100     -0.380900
C       -0.217800     -1.326300     -0.202400
C        0.133800      1.164400     -0.008600
H       -1.535600      1.352400      1.338100
H       -1.908600     -1.267400      1.127000
H       -2.120300      0.316500     -1.465500
H       -0.033500     -1.322600     -1.276200
H        0.319900      1.277100     -1.076000
H        0.459300     -0.279600      1.527300
H       -1.684100      2.320900     -0.105000
H       -2.277300     -1.918800     -0.449400
H       -3.246700      0.368600     -0.132800
H        0.107600     -2.296900      0.165000
H        0.697600      1.945800      0.493500
C        2.094000     -0.469500      0.226900
H        2.435400     -1.433100      0.578400
C        2.980400      0.330900     -0.336800
H        4.008200      0.028600     -0.439200
H        2.727600      1.306100     -0.713800

22
ax-CH HF/6-311+G**
C       -0.029300     -0.962900      0.000000
C        0.616200      1.176300      1.264400
C        0.616200      1.176300     -1.264400
C        1.270700      1.738200      0.000000
C        0.616200     -0.355800     -1.262600
C        0.616200     -0.355800      1.262600
H       -0.403900      1.548800      1.340100
H       -0.403900      1.548800     -1.340100
H        2.329500      1.479300      0.000000
H        1.647500     -0.703400     -1.314900
H        1.647500     -0.703400      1.314900
H        1.137600      1.537700      2.147100
H        1.137600      1.537700     -2.147100
H        1.216700      2.824000      0.000000
H        0.114300     -0.734000     -2.148800
H        0.114300     -0.734000      2.148800
C       -1.531900     -0.811200      0.000000
H       -1.927300      0.192700      0.000000
C       -2.387800     -1.816900      0.000000
H       -3.451200     -1.650200      0.000000
H       -2.058100     -2.843100      0.000000
H        0.180600     -2.029400      0.000000

22
ax-CC HF/6-311+G**
C        0.632100     -0.435600      0.818300
C       -1.345000     -0.965900     -0.715100
C       -0.830900      1.441000     -0.147900
C       -1.931200      0.425400     -0.465400
C        0.049800      0.973200      1.017100
C       -0.496200     -1.427600      0.472000
H       -0.734600     -0.944100     -1.616200
H       -0.224200      1.594100     -1.036100
H       -2.630300      0.375400      0.369600
H       -0.556600      0.953200      1.921500
H       -1.139300     -1.534700      1.344300
H       -2.142500     -1.682400     -0.895600
H       -1.271900      2.404100      0.097600
H       -2.502900      0.753300     -1.330000
H        0.844400      1.689400      1.204400
H       -0.076700     -2.411600      0.276300
C        1.772800     -0.539000     -0.173400
H        2.074500     -1.554600     -0.388700
C        2.450300      0.433100     -0.755400
H        3.269900      0.211100     -1.416800
H        2.228000      1.474300     -0.603000
H        1.051900     -0.755500      1.772200

22
eq-CH B3LYP/6-311+G**
C        0.389900      0.575100      0.000000
C       -0.275100     -1.542900      1.266900
C       -0.275100     -1.542900     -1.266900
C       -0.929800     -2.109700      0.000000
C       -0.275100     -0.007600     -1.267300
C       -0.275100     -0.007600      1.267300
H        0.759700     -1.903700      1.331400
H        0.759700     -1.903700     -1.331400
H       -1.997500     -1.853800      0.000000
H       -1.310100      0.355900     -1.323700
H       -1.310100      0.355900      1.323700
H        1.444700      0.268100      0.000000
H       -0.788700     -1.915500      2.159400
H       -0.788700     -1.915500     -2.159400
H       -0.872300     -3.203200      0.000000
H        0.237100      0.373500     -2.156500
H        0.237100      0.373500      2.156500
C        0.340600      2.078100      0.000000
H       -0.658400      2.515400      0.000000
C        1.397300      2.888400      0.000000
H        1.288700      3.967400      0.000000
H        2.411700      2.499700      0.000000

22
eq-CC B3LYP/6-311+G**
C        0.627400     -0.217300      0.451200
C       -1.362100      1.356200      0.263600
C       -1.721200     -1.143800      0.059700
C       -2.200900      0.245200     -0.382500
C       -0.221000     -1.333000     -0.203800
C        0.138200      1.165500     -0.005100
H       -1.538000      1.357600      1.347400
H       -1.918100     -1.269900      1.132400
H       -2.122800      0.323000     -1.474900
H       -0.032800     -1.325700     -1.285200
H        0.328900      1.277500     -1.080200
H        0.454600     -0.288200      1.537400
H       -1.684500      2.336400     -0.102900
H       -2.291900     -1.924300     -0.454400
H       -3.259600      0.377100     -0.136000
H        0.107200     -2.311900      0.162600
H        0.711300      1.950700      0.498700
C        2.096900     -0.475200      0.231700
H        2.439800     -1.448000      0.584200
C        2.986000      0.334500     -0.341300
H        4.022900      0.036900     -0.451600
H        2.722900      1.316600     -0.718000

22
ax-CH B3LYP/6-311+G**
C       -0.032500     -0.966300      0.000000
C        0.619000      1.179200      1.268900
C        0.619000      1.179200     -1.268900
C        1.274100      1.743500      0.000000
C        0.619000     -0.357200     -1.267600
C        0.619000     -0.357200      1.267600
H       -0.409300      1.553100      1.345400
H       -0.409300      1.553100     -1.345400
H        2.340700      1.482300      0.000000
H        1.657400     -0.708900     -1.317800
H        1.657400     -0.708900      1.317800
H        1.141900      1.545300      2.158600
H        1.141900      1.545300     -2.158600
H        1.222200      2.837300      0.000000
H        0.114800     -0.740200     -2.160300
H        0.114800     -0.740200      2.160300
C       -1.532600     -0.810900      0.000000
H       -1.923600      0.204500      0.000000
C       -2.399700     -1.822000      0.000000
H       -3.471300     -1.654500      0.000000
H       -2.067300     -2.856500      0.000000
H        0.178000     -2.042100      0.000000

22
ax-CC B3LYP/6-311+G**
C        0.633100     -0.449000      0.816900
C       -1.357400     -0.957900     -0.719400
C       -0.816600      1.449100     -0.141700
C       -1.931400      0.442800     -0.463100
C        0.061700      0.968200      1.025600
C       -0.508800     -1.435600      0.467000
H       -0.741300     -0.936400     -1.626600
H       -0.202000      1.595200     -1.035900
H       -2.634000      0.395900      0.379800
H       -0.547500      0.952500      1.937600
H       -1.154700     -1.544300      1.346900
H       -2.166200     -1.671800     -0.907500
H       -1.248100      2.425400      0.103200
H       -2.507800      0.782000     -1.330100
H        0.870800      1.680300      1.215300
H       -0.091100     -2.427800      0.263700
C        1.769000     -0.551500     -0.177900
H        2.064700     -1.575800     -0.406700
C        2.451000      0.434600     -0.757300
H        3.273900      0.222400     -1.430900
H        2.226800      1.481700     -0.586400
H        1.053400     -0.783000      1.776800

22
eq-CH B3LYP-D3/6-311+G**
C       -0.672000     -0.000000     -0.172100
C        1.541900      1.265500     -0.270700
C        1.541900     -1.265500     -0.270700
C        2.297400      0.000000      0.157000
C        0.101100     -1.265900      0.258300
C        0.101100      1.265900      0.258300
H        1.522400      1.319900     -1.367000
H        1.522400     -1.319900     -1.367000
H        2.409900      0.000000      1.249200
H        0.117200     -1.313400      1.355700
H        0.117200      1.313400      1.355700
H       -0.737200      0.000000     -1.268800
H        2.068500      2.160200      0.076900
H        2.068500     -2.160200      0.076900
H        3.308600      0.000000     -0.262600
H       -0.434100     -2.156200     -0.086200
H       -0.434100      2.156200     -0.086200
C       -2.066400     -0.000000      0.387800
H       -2.131400     -0.000000      1.476300
C       -3.188900      0.000000     -0.328100
H       -4.166200      0.000000      0.141900
H       -3.168100      0.000000     -1.414200

22
eq-CC B3LYP-D3/6-311+G**
C        0.626400     -0.216900      0.454700
C       -1.362000      1.353800      0.267000
C       -1.718700     -1.143500      0.060100
C       -2.196700      0.244500     -0.387100
C       -0.218900     -1.331100     -0.205600
C        0.137600      1.164900     -0.003900
H       -1.536900      1.344800      1.350800
H       -1.911500     -1.262300      1.134400
H       -2.105200      0.321800     -1.478500
H       -0.031500     -1.314200     -1.286800
H        0.325000      1.270700     -1.080200
H        0.449400     -0.288300      1.540100
H       -1.685800      2.335700     -0.092900
H       -2.290300     -1.926300     -0.449100
H       -3.257600      0.376400     -0.150800
H        0.111000     -2.311500      0.154700
H        0.713000      1.950800      0.495600
C        2.095100     -0.474000      0.236000
H        2.439200     -1.444700      0.593100
C        2.979400      0.334600     -0.345400
H        4.016900      0.040200     -0.458500
H        2.710900      1.313400     -0.726900

22
ax-CH B3LYP-D3/6-311+G**
C       -0.703900     -0.000000      0.669900
C        1.261300      1.267700     -0.401300
C        1.261300     -1.267700     -0.401300
C        2.125500      0.000000     -0.339400
C        0.187800     -1.266500      0.697700
C        0.187700      1.266500      0.697700
H        0.785400      1.335200     -1.386900
H        0.785500     -1.335200     -1.386900
H        2.694100      0.000000      0.600100
H        0.685600     -1.310200      1.674800
H        0.685600      1.310200      1.674800
H        1.888700      2.159500     -0.302600
H        1.888700     -2.159400     -0.302600
H        2.860600      0.000000     -1.150700
H       -0.439900     -2.159800      0.621900
H       -0.439900      2.159800      0.621900
C       -1.645500     -0.000000     -0.506900
H       -1.193100     -0.000000     -1.496100
C       -2.974200      0.000000     -0.415900
H       -3.606800      0.000000     -1.296800
H       -3.477300      0.000000      0.547200
H       -1.317400     -0.000000      1.578300

22
ax-CC B3LYP-D3/6-311+G**
C       -0.629800      0.457500      0.824400
C        1.340700      0.950300     -0.732200
C        0.800800     -1.449200     -0.134200
C        1.916000     -0.448700     -0.470400
C       -0.058800     -0.958100      1.042900
C        0.514100      1.437600      0.465600
H        0.704200      0.918000     -1.624900
H        0.172900     -1.588900     -1.019700
H        2.622200     -0.395600      0.369000
H        0.565700     -0.931600      1.944200
H        1.172700      1.537000      1.337200
H        2.146300      1.661000     -0.943700
H        1.228600     -2.428000      0.106300
H        2.485900     -0.795400     -1.338500
H       -0.866300     -1.666300      1.252300
H        0.103000      2.433700      0.268600
C       -1.758200      0.552300     -0.178400
H       -2.057900      1.574400     -0.411500
C       -2.423700     -0.440700     -0.764500
H       -3.241000     -0.238700     -1.447900
H       -2.189200     -1.484700     -0.589200
H       -1.054100      0.799300      1.779500

22
eq-CH wB97x-D/6-311+G**
C        0.667700      0.000000     -0.172000
C       -1.536300     -1.261100     -0.270100
C       -1.536300      1.261100     -0.270100
C       -2.288500      0.000000      0.157300
C       -0.100500      1.261200      0.256900
C       -0.100500     -1.261200      0.256900
H       -1.517000     -1.315100     -1.366300
H       -1.517000      1.315100     -1.366300
H       -2.399800      0.000000      1.249400
H       -0.116600      1.308500      1.354500
H       -0.116600     -1.308500      1.354500
H        0.736600      0.000000     -1.268700
H       -2.062500     -2.155100      0.078200
H       -2.062500      2.155100      0.078200
H       -3.299300      0.000000     -0.262000
H        0.435000      2.150800     -0.088300
H        0.435000     -2.150800     -0.088300
C        2.059200      0.000000      0.388800
H        2.126500     -0.000000      1.477500
C        3.177200      0.000000     -0.327600
H        4.154500      0.000000      0.142400
H        3.151900      0.000000     -1.414000

22
eq-CC wB97x-D/6-311+G**
C        0.622200     -0.218700      0.456100
C       -1.354700      1.349500      0.266700
C       -1.713500     -1.138400      0.058500
C       -2.186700      0.245700     -0.387800
C       -0.218800     -1.326600     -0.203800
C        0.139600      1.159300     -0.001500
H       -1.531100      1.339500      1.350200
H       -1.908400     -1.257400      1.132300
H       -2.092700      0.323400     -1.478700
H       -0.029100     -1.309300     -1.284900
H        0.328300      1.265000     -1.078100
H        0.447600     -0.289600      1.541400
H       -1.676500      2.331300     -0.093300
H       -2.284600     -1.919400     -0.452800
H       -3.247100      0.379000     -0.152800
H        0.109100     -2.307200      0.157200
H        0.714800      1.944100      0.500100
C        2.087500     -0.475600      0.234000
H        2.435500     -1.446700      0.586300
C        2.964800      0.336200     -0.345900
H        4.002500      0.044100     -0.463200
H        2.688600      1.315800     -0.721600

22
qx-CH wB97x-D/6-311+G**
C       -0.033800     -0.967700      0.000000
C        0.620200      1.161400      1.263100
C        0.620200      1.161400     -1.263100
C        1.279900      1.718400      0.000000
C        0.620200     -0.369600     -1.261900
C        0.620200     -0.369600      1.261900
H       -0.408800      1.534700      1.330700
H       -0.408800      1.534700     -1.330700
H        2.342900      1.443000      0.000000
H        1.658900     -0.720900     -1.307100
H        1.658900     -0.720900      1.307100
H        1.138500      1.528400      2.154100
H        1.138500      1.528400     -2.154100
H        1.238700      2.811900      0.000000
H        0.116200     -0.753200     -2.154100
H        0.116200     -0.753200      2.154100
C       -1.526500     -0.776800      0.000000
H       -1.893200      0.248200      0.000000
C       -2.412600     -1.766300      0.000000
H       -3.480100     -1.574400      0.000000
H       -2.098900     -2.806900      0.000000
H        0.155100     -2.047100      0.000000

22
qx-CC wB97x-D/6-311+G**
C       -0.624700      0.458300      0.825200
C        1.330900      0.945400     -0.732200
C        0.794000     -1.445000     -0.132400
C        1.904500     -0.448600     -0.471700
C       -0.060000     -0.953400      1.041700
C        0.514200      1.432500      0.465600
H        0.690000      0.912300     -1.621800
H        0.164800     -1.587300     -1.017200
H        2.613200     -0.394800      0.365500
H        0.565500     -0.929400      1.942400
H        1.177200      1.530600      1.334000
H        2.136000      1.654500     -0.947600
H        1.222900     -2.422200      0.110100
H        2.470500     -0.796200     -1.341200
H       -0.869400     -1.659400      1.251400
H        0.103500      2.428800      0.270200
C       -1.747000      0.553000     -0.180000
H       -2.044500      1.574200     -0.420100
C       -2.408900     -0.440200     -0.762200
H       -3.222700     -0.239400     -1.450200
H       -2.174100     -1.483500     -0.578300
H       -1.050900      0.800000      1.778400

22
eq-CH M06-2X/6-311+G**
C       -0.666500      0.000000     -0.174900
C        1.535000      1.259900     -0.273500
C        1.535000     -1.259900     -0.273500
C        2.286100      0.000000      0.161300
C        0.100600     -1.259800      0.258600
C        0.100600      1.259800      0.258600
H        1.511600      1.304300     -1.369200
H        1.511600     -1.304300     -1.369200
H        2.385500      0.000000      1.253700
H        0.120200     -1.297500      1.355900
H        0.120200      1.297500      1.355900
H       -0.736600      0.000000     -1.270900
H        2.061600      2.155200      0.067800
H        2.061600     -2.155200      0.067800
H        3.299200      0.000000     -0.249700
H       -0.437300     -2.149600     -0.079800
H       -0.437300      2.149600     -0.079800
C       -2.056500      0.000000      0.389600
H       -2.121100      0.000000      1.478000
C       -3.174600      0.000000     -0.327600
H       -4.151700      0.000000      0.140700
H       -3.145900      0.000000     -1.413000

22
eq-CC M06-2X/6-311+G**
C        0.619700     -0.222500      0.462500
C       -1.349700      1.349500      0.270200
C       -1.714000     -1.135600      0.059300
C       -2.180100      0.249300     -0.393900
C       -0.219400     -1.326700     -0.204900
C        0.144400      1.155900      0.000400
H       -1.526000      1.329700      1.352600
H       -1.906100     -1.246500      1.133500
H       -2.071600      0.325900     -1.482700
H       -0.029000     -1.299300     -1.285100
H        0.331900      1.252900     -1.076600
H        0.441400     -0.294800      1.546300
H       -1.669600      2.333100     -0.083600
H       -2.287800     -1.915900     -0.447800
H       -3.241400      0.386000     -0.169900
H        0.109000     -2.308200      0.150400
H        0.724600      1.938400      0.498300
C        2.084400     -0.479600      0.234800
H        2.436200     -1.451500      0.579200
C        2.953200      0.339400     -0.348800
H        3.990200      0.052700     -0.477500
H        2.667200      1.318900     -0.715100

22
ax-CH M06-2X/6-311+G**
C        0.697000     -0.000000      0.675100
C       -1.246700     -1.261600     -0.405400
C       -1.246700      1.261600     -0.405400
C       -2.110700      0.000000     -0.340700
C       -0.188900      1.261400      0.702100
C       -0.188900     -1.261400      0.702100
H       -0.760900     -1.319500     -1.386000
H       -0.760900      1.319500     -1.386000
H       -2.672800      0.000000      0.601600
H       -0.697900      1.301200      1.672800
H       -0.697900     -1.301200      1.672800
H       -1.871700     -2.154200     -0.317000
H       -1.871700      2.154200     -0.317000
H       -2.846500      0.000000     -1.149200
H        0.440700      2.152500      0.632400
H        0.440700     -2.152500      0.632400
C        1.627100     -0.000000     -0.508100
H        1.173000     -0.000000     -1.496900
C        2.952900      0.000000     -0.417300
H        3.584000      0.000000     -1.298200
H        3.450900      0.000000      0.547800
H        1.319800     -0.000000      1.575800

22
ax-CC M06-2X/6-311+G**
C        0.619400     -0.471100      0.828100
C       -1.328200     -0.932500     -0.739700
C       -0.770900      1.447400     -0.131000
C       -1.893800      0.463400     -0.468400
C        0.069000      0.944900      1.049500
C       -0.527500     -1.433200      0.463700
H       -0.676000     -0.892300     -1.620000
H       -0.137600      1.573700     -1.014200
H       -2.595200      0.409100      0.373700
H       -0.565600      0.922400      1.943000
H       -1.197500     -1.522500      1.326700
H       -2.134700     -1.633600     -0.970200
H       -1.186400      2.430500      0.106600
H       -2.461200      0.819800     -1.332200
H        0.884900      1.639200      1.268500
H       -0.124400     -2.432000      0.269600
C        1.731300     -0.562800     -0.189300
H        2.017100     -1.581500     -0.451200
C        2.394400      0.438200     -0.758000
H        3.200000      0.246400     -1.456900
H        2.166500      1.477700     -0.549300
H        1.048200     -0.821800      1.776000

22
eq-CH wB97x-V/6-311+G**
C       -0.169491      0.000005     -0.744723
C       -0.265956     -1.262554      1.460862
C       -0.265958      1.262554      1.460865
C        0.166756     -0.000001      2.213679
C        0.263916      1.262154      0.022919
C        0.263916     -1.262148      0.022915
H       -1.364859     -1.312795      1.440722
H       -1.364861      1.312792      1.440725
H        1.261968     -0.000001      2.319620
H        1.364246      1.305769      0.039834
H        1.364246     -1.305764      0.039825
H       -1.268654      0.000006     -0.813866
H        0.080189     -2.159754      1.988503
H        0.080185      2.159752      1.988509
H       -0.248861     -0.000002      3.228781
H       -0.079084      2.154833     -0.514499
H       -0.079088     -2.154824     -0.514505
C        0.391874      0.000001     -2.141143
H        1.482881     -0.000004     -2.211970
C       -0.330608     -0.000005     -3.258666
H        0.136399     -0.000015     -4.240090
H       -1.419156      0.000001     -3.228297

22
eq-CC wB97x-V/6-311+G**
C       -0.327358      0.080977     -0.811012
C       -0.493935     -1.127037      1.408320
C       -0.474481      1.397776      1.359868
C       -0.074830      0.146991      2.149550
C        0.094839      1.360037     -0.062168
C        0.081351     -1.161467     -0.012341
H       -1.592077     -1.170403      1.355716
H       -1.571916      1.458154      1.308306
H        1.016593      0.141283      2.288443
H        1.193974      1.393856     -0.021766
H        1.179545     -1.206932      0.043094
H       -1.429376      0.092743     -0.873595
H       -0.170879     -2.015171      1.965044
H       -0.132845      2.302251      1.877941
H       -0.520981      0.169618      3.151372
H       -0.227660      2.245382     -0.625607
H       -0.249916     -2.069048     -0.532502
C        0.193831      0.111667     -2.226672
H       -0.114712      0.983971     -2.807591
C        0.982451     -0.789640     -2.808207
H        1.309534     -0.665089     -3.837117
H        1.328848     -1.679917     -2.289079

22
ax-CH wB97x-V/6-311+G**
C        0.671217     -0.000031      0.767821
C       -0.399341      1.264479     -1.186829
C       -0.399335     -1.264482     -1.186870
C       -0.333086      0.000012     -2.050980
C        0.701554     -1.263463     -0.118633
C        0.701550      1.263429     -0.118597
H       -1.386695      1.328221     -0.707985
H       -1.386688     -1.328242     -0.708028
H        0.611300      0.000024     -2.616058
H        1.679444     -1.307624     -0.620524
H        1.679439      1.307599     -0.620490
H       -0.303408      2.158833     -1.814568
H       -0.303398     -2.158817     -1.814635
H       -1.143400      0.000023     -2.790329
H        0.626006     -2.157814      0.511898
H        0.626007      2.157760      0.511962
C       -0.515281     -0.000035      1.701158
H       -1.507104     -0.000101      1.246557
C       -0.425043      0.000060      3.029297
H       -1.309492      0.000077      3.661207
H        0.541536      0.000127      3.531324
H        1.574218     -0.000036      1.393302

22
ax-CC wB97x-V/6-311+G**
C        0.753262      0.088396      0.918099
C       -0.252599      1.394043     -1.025814
C       -0.231633     -1.129174     -1.109548
C       -0.138602      0.162155     -1.930569
C        0.816384     -1.153161      0.012526
C        0.825546      1.370212      0.062810
H       -1.247028      1.408926     -0.556842
H       -1.239704     -1.205655     -0.682720
H        0.826565      0.190717     -2.458912
H        1.816596     -1.186840     -0.442754
H        1.815886      1.420936     -0.412077
H       -0.166248      2.313151     -1.618226
H       -0.095204     -2.002941     -1.758858
H       -0.920569      0.178812     -2.699586
H        0.721615     -2.067313      0.611337
H        0.739852      2.253628      0.709027
C       -0.438297      0.136105      1.851325
H       -0.559882      1.087414      2.375638
C       -1.306321     -0.837525      2.115951
H       -2.107777     -0.689745      2.835044
H       -1.254310     -1.812274      1.636731
H        1.642466      0.080135      1.567419

22
eq-CH MP2/6-311+G**
C        0.667000      0.000000     -0.168900
C       -1.535600     -1.260000     -0.276800
C       -1.535600      1.260000     -0.276800
C       -2.288100      0.000000      0.159700
C       -0.101800      1.259900      0.262100
C       -0.101800     -1.259900      0.262100
H       -1.506800     -1.300500     -1.374800
H       -1.506800      1.300500     -1.374800
H       -2.385500     -0.000000      1.254500
H       -0.126400      1.297600      1.361600
H       -0.126400     -1.297600      1.361600
H        0.739900      0.000000     -1.267800
H       -2.064500     -2.158700      0.062000
H       -2.064500      2.158700      0.062000
H       -3.304100      0.000000     -0.252400
H        0.438900      2.151800     -0.077100
H        0.438900     -2.151800     -0.077100
C        2.055600      0.000000      0.397100
H        2.128700      0.000000      1.487100
C        3.180100      0.000000     -0.336800
H        4.161400      0.000000      0.127700
H        3.139200      0.000000     -1.423300

22
eq-CC MP2/6-311+G**
C        0.618300     -0.219200      0.470500
C       -1.355400      1.345900      0.275300
C       -1.711500     -1.140300      0.051900
C       -2.179700      0.245800     -0.399300
C       -0.213300     -1.323500     -0.207600
C        0.141300      1.158700      0.006600
H       -1.533800      1.318000      1.359400
H       -1.907000     -1.256100      1.127300
H       -2.063700      0.327200     -1.489200
H       -0.018100     -1.287600     -1.289200
H        0.328400      1.257900     -1.072200
H        0.428800     -0.291900      1.555000
H       -1.678700      2.333000     -0.075700
H       -2.281200     -1.922700     -0.463500
H       -3.245600      0.378900     -0.179500
H        0.119300     -2.308100      0.145200
H        0.719600      1.944000      0.508400
C        2.085200     -0.475200      0.254200
H        2.449900     -1.433300      0.630000
C        2.953700      0.338800     -0.368300
H        3.993500      0.051000     -0.489000
H        2.656500      1.303600     -0.766800

22
ax-CH MP2/6-311+G**
C       -0.695800      0.000000      0.672900
C        1.245800      1.262800     -0.406400
C        1.245800     -1.262800     -0.406400
C        2.110500      0.000000     -0.340400
C        0.189800     -1.261700      0.704300
C        0.189800      1.261700      0.704300
H        0.758400      1.320200     -1.388400
H        0.758400     -1.320200     -1.388400
H        2.671300      0.000000      0.605200
H        0.702400     -1.299600      1.676300
H        0.702400      1.299600      1.676300
H        1.873900      2.157100     -0.317200
H        1.873900     -2.157100     -0.317200
H        2.849000      0.000000     -1.150800
H       -0.442800     -2.155000      0.636800
H       -0.442800      2.155000      0.636800
C       -1.620100      0.000000     -0.513100
H       -1.171100      0.000000     -1.506100
C       -2.959800      0.000000     -0.414700
H       -3.593700      0.000000     -1.296200
H       -3.450600      0.000000      0.555800
H       -1.324100      0.000000      1.574500

22
ax-CC MP2/6-311+G**
C        0.615700     -0.475800      0.829700
C       -1.330700     -0.927700     -0.740900
C       -0.763100      1.451000     -0.133600
C       -1.891400      0.471900     -0.472600
C        0.072100      0.943900      1.049400
C       -0.538800     -1.430400      0.469100
H       -0.673400     -0.891300     -1.620100
H       -0.127100      1.574900     -1.017500
H       -2.596000      0.421300      0.370000
H       -0.566200      0.923900      1.943500
H       -1.215700     -1.508400      1.331300
H       -2.142500     -1.627100     -0.973300
H       -1.176400      2.438200      0.105800
H       -2.455500      0.831300     -1.341300
H        0.893600      1.636000      1.269500
H       -0.141000     -2.435900      0.281200
C        1.718600     -0.575500     -0.196900
H        1.985900     -1.595200     -0.483800
C        2.410100      0.434300     -0.749600
H        3.207700      0.235300     -1.459000
H        2.205400      1.473900     -0.514200
H        1.046300     -0.826600      1.780300
