22
eq-a HF/6-31G*
H       -0.671900      1.976900      0.021200
C       -0.038200      1.154500     -0.296900
C        2.309800      0.212500     -0.179000
C        0.307800     -1.336100     -0.200900
C        1.739300     -1.125100      0.300600
C       -0.606100     -0.180200      0.191100
C        1.391600      1.374100      0.209800
H        2.419900      0.188900     -1.261800
H        0.301900     -1.419500     -1.285100
H        1.749800     -1.149500      1.389300
H       -0.687600     -0.151600      1.279700
H        1.379900      1.474900      1.294200
H       -0.050500      1.148200     -1.384500
H        3.303700      0.366200      0.232500
H       -0.105400     -2.261000      0.188400
H        2.370200     -1.944500     -0.031500
H        1.780800      2.309700     -0.181600
O       -1.870700     -0.449500     -0.355600
C       -2.948800      0.217000      0.221200
H       -3.003900      0.030200      1.292300
H       -3.847800     -0.164200     -0.244100
H       -2.906900      1.290700      0.060500

22
eq-g HF/6-31G*
H        0.399500      2.136600     -0.430600
C       -0.038500      1.261100      0.039600
C       -2.191300      0.000000      0.474300
C       -0.038500     -1.261100      0.039600
C       -1.563500     -1.265100     -0.119100
C        0.564900     -0.000000     -0.582700
C       -1.563500      1.265100     -0.119100
H       -2.046700      0.000000      1.553500
H        0.205300     -1.311000      1.098300
H       -1.816100     -1.330100     -1.176000
H        0.307000     -0.000000     -1.637000
H       -1.816100      1.330100     -1.176000
H        0.205300      1.311000      1.098300
H       -3.264500      0.000000      0.304600
H        0.399500     -2.136600     -0.430600
H       -1.982000     -2.149100      0.353200
H       -1.982000      2.149100      0.353200
O        1.971400     -0.000000     -0.597200
C        2.663200      0.000000      0.613700
H        2.453400      0.882200      1.211100
H        3.716300     -0.000000      0.366500
H        2.453400     -0.882200      1.211200

22
ax-a HF/6-31G*
H        2.753900      0.548100     -1.184400
C        2.081100      0.338700     -0.357200
C       -0.016500      1.103700      0.831400
C        0.467600     -1.356600      0.603500
C       -0.626700     -0.294200      0.681400
C        1.478800     -1.061300     -0.508500
C        0.988300      1.409400     -0.283400
H        0.482400      1.152100      1.797800
H        0.980200     -1.392900      1.563100
H        0.982000     -1.140600     -1.470500
H        0.464100      1.455500     -1.233600
H        2.683100      0.376800      0.550100
H       -0.797400      1.857900      0.853900
H        0.004500     -2.325700      0.449000
H       -1.265000     -0.502000      1.540000
H        2.265600     -1.810800     -0.495900
H        1.432000      2.387900     -0.119900
O       -1.395700     -0.409700     -0.492300
C       -2.667300      0.155900     -0.455600
H       -3.251500     -0.236200      0.374900
H       -3.161900     -0.105000     -1.381700
H       -2.638100      1.239000     -0.374700

22
ax-g HF/6-31G*
H       -2.670700     -0.373800     -1.232300
C       -2.001800     -0.181900     -0.397800
C       -0.059100     -1.107100      0.941600
C       -0.266100      1.402700      0.534400
C        0.673000      0.245400      0.914700
C       -1.234800      1.123100     -0.621100
C       -1.040000     -1.357800     -0.212800
H       -0.627100     -1.134900      1.869400
H       -0.860300      1.634500      1.417000
H       -0.700900      1.071100     -1.565400
H       -0.507200     -1.529300     -1.143000
H       -2.628700     -0.084200      0.487500
H        0.673000     -1.906100      1.010400
H        0.339800      2.279300      0.329100
H        1.013700      0.439900      1.924200
H       -1.929600      1.953800     -0.711500
H       -1.597700     -2.268200     -0.010100
O        1.886800      0.254800      0.193700
C        1.979100     -0.272500     -1.091900
H        1.790800     -1.341500     -1.112500
H        2.996900     -0.103700     -1.418400
H        1.312000      0.212700     -1.796500

22
eq-a B3LYP/6-31G*
H       -0.696300      1.977800      0.016200
C       -0.047200      1.151900     -0.300100
C        2.316600      0.226800     -0.181900
C        0.321300     -1.346400     -0.196300
C        1.756800     -1.119600      0.302600
C       -0.604700     -0.192400      0.195200
C        1.386500      1.386400      0.205100
H        2.425200      0.200800     -1.276100
H        0.313900     -1.431200     -1.292000
H        1.768200     -1.140300      1.402600
H       -0.684700     -0.158400      1.298000
H        1.374200      1.489800      1.300500
H       -0.060200      1.138400     -1.399000
H        3.320900      0.391500      0.228900
H       -0.088500     -2.284300      0.196500
H        2.401300     -1.943400     -0.028500
H        1.771500      2.334800     -0.190000
O       -1.887800     -0.487500     -0.351700
C       -2.956400      0.237100      0.218600
H       -2.999100      0.104800      1.312300
H       -3.877300     -0.158500     -0.219300
H       -2.904900      1.315200      0.004100

22
eq-g B3LYP/6-31G*
H       -0.401000     -2.151300     -0.444100
C        0.040000     -1.267100      0.032100
C        2.197400      0.000000      0.481700
C        0.040000      1.267100      0.032100
C        1.571500      1.269300     -0.117300
C       -0.566600     -0.000000     -0.591100
C        1.571500     -1.269300     -0.117300
H        2.042400      0.000000      1.570900
H       -0.212900      1.316800      1.100400
H        1.831200      1.331300     -1.184400
H       -0.310600     -0.000000     -1.659600
H        1.831200     -1.331300     -1.184400
H       -0.212900     -1.316800      1.100400
H        3.283000      0.000000      0.321000
H       -0.401000      2.151300     -0.444100
H        1.993600      2.164100      0.356800
H        1.993600     -2.164100      0.356900
O       -1.995900     -0.000000     -0.612300
C       -2.663300      0.000000      0.634500
H       -2.439800     -0.892000      1.237600
H       -3.732800      0.000000      0.405700
H       -2.439700      0.892100      1.237600

22
ax-a B3LYP/6-31G*
H        2.765900      0.583600     -1.187100
C        2.084800      0.360500     -0.355800
C       -0.029100      1.100900      0.838800
C        0.486800     -1.365700      0.600700
C       -0.623700     -0.311500      0.686100
C        1.497800     -1.051000     -0.513400
C        0.974900      1.420600     -0.279700
H        0.471900      1.153800      1.816300
H        1.002700     -1.399600      1.570800
H        0.991600     -1.129100     -1.483700
H        0.440500      1.454000     -1.238000
H        2.689400      0.402800      0.563200
H       -0.829300      1.851200      0.864700
H        0.029800     -2.349400      0.441900
H       -1.270600     -0.531400      1.553000
H        2.299600     -1.800400     -0.511100
H        1.406900      2.416900     -0.121300
O       -1.402500     -0.441800     -0.507200
C       -2.674600      0.166300     -0.452100
H       -3.262500     -0.201800      0.404800
H       -3.194800     -0.100400     -1.376500
H       -2.622300      1.263700     -0.386900

22
ax-g B3LYP/6-31G*
H        2.708900     -0.252300      1.239200
C        2.017900     -0.120700      0.397000
C        0.089500     -1.173100     -0.884500
C        0.225500      1.375400     -0.600600
C       -0.679800      0.166600     -0.934100
C        1.213400      1.176300      0.562500
C        1.083900     -1.333700      0.280700
H        0.657800     -1.246900     -1.822900
H        0.811900      1.595200     -1.505200
H        0.680200      1.149900      1.521700
H        0.550200     -1.464300      1.230400
H        2.638500     -0.049900     -0.509200
H       -0.635700     -1.996200     -0.901800
H       -0.417200      2.247000     -0.428900
H       -1.021900      0.302800     -1.966600
H        1.890200      2.039200      0.613500
H        1.668700     -2.250400      0.129800
O       -1.929500      0.170300     -0.231300
C       -1.963800     -0.188500      1.133800
H       -1.654300     -1.229400      1.306600
H       -3.008100     -0.089200      1.445800
H       -1.352800      0.468100      1.769300

22
eq-a B3LYP-D3/6-31G*
H       -0.706900      1.970200      0.020900
C       -0.054100      1.148100     -0.296400
C        2.311400      0.233400     -0.190900
C        0.326600     -1.346700     -0.195200
C        1.760900     -1.113500      0.302600
C       -0.601900     -0.198200      0.202700
C        1.379200      1.387900      0.205900
H        2.404000      0.205600     -1.286500
H        0.317600     -1.423800     -1.291300
H        1.770800     -1.125100      1.402700
H       -0.672300     -0.163500      1.306700
H        1.368300      1.481700      1.302100
H       -0.070500      1.129900     -1.395000
H        3.319700      0.403200      0.207400
H       -0.080900     -2.286900      0.193800
H        2.409000     -1.936200     -0.023600
H        1.758800      2.340500     -0.184100
O       -1.884200     -0.502500     -0.339200
C       -2.951700      0.243400      0.207300
H       -2.994000      0.150200      1.305600
H       -3.873800     -0.165900     -0.215500
H       -2.899100      1.313500     -0.044800

22
eq-g B3LYP-D3/6-31G*
H        0.408200      2.149900     -0.433000
C       -0.039500      1.265200      0.035400
C       -2.193900      0.000000      0.483200
C       -0.039600     -1.265300      0.035500
C       -1.569900     -1.268400     -0.120000
C        0.565200     -0.000000     -0.592000
C       -1.569900      1.268400     -0.120000
H       -2.029000      0.000000      1.570900
H        0.208100     -1.304300      1.105300
H       -1.825100     -1.322800     -1.188600
H        0.304600     -0.000000     -1.659500
H       -1.825100      1.322800     -1.188600
H        0.208200      1.304300      1.105300
H       -3.280300      0.000100      0.329500
H        0.408100     -2.149900     -0.432900
H       -1.994600     -2.164700      0.348700
H       -1.994500      2.164800      0.348600
O        1.993700     -0.000100     -0.615200
C        2.658500      0.000000      0.633600
H        2.433200      0.892100      1.236700
H        3.728800     -0.000100      0.408100
H        2.433100     -0.891900      1.236900

22
ax-a B3LYP-D3/6-31G*
H        2.700100      0.673900     -1.217900
C        2.044700      0.415500     -0.376400
C       -0.052800      1.064500      0.886400
C        0.528400     -1.376800      0.589100
C       -0.611500     -0.358600      0.705400
C        1.499600     -1.011500     -0.544800
C        0.902200      1.436700     -0.257100
H        0.481400      1.098900      1.846600
H        1.066000     -1.403500      1.547300
H        0.965900     -1.085800     -1.500200
H        0.336000      1.456700     -1.197300
H        2.665400      0.462400      0.531700
H       -0.870300      1.791600      0.963000
H        0.099300     -2.372000      0.425700
H       -1.251200     -0.614000      1.568600
H        2.324000     -1.734800     -0.578800
H        1.303100      2.446000     -0.100900
O       -1.381900     -0.489800     -0.492500
C       -2.621800      0.185000     -0.480700
H       -3.223600     -0.083400      0.403600
H       -3.160800     -0.125900     -1.380400
H       -2.511900      1.279900     -0.502600

22
ax-g B3LYP-D3/6-31G*
H       -2.681400     -0.385900     -1.232600
C       -2.000300     -0.184600     -0.396200
C       -0.057900     -1.102400      0.961600
C       -0.267700      1.414500      0.530900
C        0.675700      0.255800      0.923100
C       -1.227900      1.120500     -0.633800
C       -1.035200     -1.362500     -0.200200
H       -0.635200     -1.122800      1.896900
H       -0.874800      1.651500      1.417400
H       -0.674000      1.047400     -1.578300
H       -0.488900     -1.532300     -1.135700
H       -2.627200     -0.074500      0.501700
H        0.686100     -1.904500      1.040900
H        0.347700      2.297600      0.324100
H        1.029900      0.462600      1.940000
H       -1.925400      1.959800     -0.751500
H       -1.595400     -2.284700      0.000600
O        1.907800      0.261100      0.190100
C        1.947900     -0.290300     -1.109500
H        1.744400     -1.371300     -1.116400
H        2.968600     -0.134900     -1.472400
H        1.255500      0.197400     -1.810000

22
eq-a wB97x-D/6-31G*
H       -0.716600      1.959700      0.026100
C       -0.063600      1.140300     -0.295800
C        2.300000      0.241000     -0.191300
C        0.330500     -1.344700     -0.196400
C        1.758700     -1.104500      0.300700
C       -0.602300     -0.205300      0.202100
C        1.364000      1.385900      0.204900
H        2.393100      0.214000     -1.286100
H        0.323500     -1.421500     -1.291900
H        1.768800     -1.116600      1.399900
H       -0.667900     -0.169800      1.306200
H        1.352700      1.479100      1.300400
H       -0.080400      1.125500     -1.394000
H        3.305300      0.416400      0.208700
H       -0.069300     -2.286600      0.193800
H        2.410200     -1.922200     -0.027300
H        1.737600      2.339200     -0.185800
O       -1.877000     -0.514500     -0.326600
C       -2.929300      0.248600      0.200500
H       -2.944300      0.211000      1.301700
H       -3.858200     -0.184100     -0.178800
H       -2.886100      1.303200     -0.108000

22
eq-g wB97x-D/6-31G*
H       -0.385300     -2.162100     -0.408500
C        0.050900     -1.268300      0.050900
C        2.185600      0.021900      0.477100
C        0.021700      1.252900      0.028300
C        1.546100      1.272900     -0.133900
C       -0.566700     -0.020000     -0.588400
C        1.575800     -1.255600     -0.108800
H        2.026200      0.031000      1.564700
H       -0.219600      1.295200      1.099200
H        1.796300      1.321000     -1.203100
H       -0.300300     -0.026900     -1.653700
H        1.828300     -1.319000     -1.176600
H       -0.192200     -1.300000      1.121700
H        3.269700      0.033100      0.316300
H       -0.435800      2.129800     -0.443600
H        1.960600      2.176900      0.326300
H        2.010900     -2.140300      0.369500
O       -1.984000     -0.041500     -0.612500
C       -2.639500      0.024500      0.628400
H       -2.362900     -0.800900      1.299800
H       -3.708200     -0.051100      0.414600
H       -2.458600      0.974200      1.151700

22
ax-a wB97x-D/6-31G*
H        2.675200      0.714100     -1.212000
C        2.027000      0.439600     -0.371700
C       -0.071100      1.042300      0.894000
C        0.540700     -1.378300      0.574300
C       -0.610800     -0.381200      0.697900
C        1.505700     -0.989900     -0.551000
C        0.873700      1.440200     -0.242700
H        0.466500      1.069100      1.851600
H        1.077300     -1.405700      1.532200
H        0.979200     -1.067300     -1.509300
H        0.309100      1.465500     -1.183300
H        2.647400      0.488500      0.535300
H       -0.895400      1.759200      0.984700
H        0.128000     -2.377700      0.400700
H       -1.243300     -0.651100      1.561300
H        2.341800     -1.697900     -0.584500
H        1.261800      2.451100     -0.072900
O       -1.379800     -0.513900     -0.487200
C       -2.587900      0.197700     -0.485600
H       -3.171700      0.002800      0.428200
H       -3.161800     -0.145400     -1.349900
H       -2.439600      1.283700     -0.575900

22
ax-g wB97x-D/6-31G*
H       -2.685400     -0.383000     -1.213200
C       -1.998100     -0.184300     -0.382900
C       -0.049300     -1.102200      0.949300
C       -0.260500      1.408100      0.526800
C        0.682100      0.252300      0.914200
C       -1.232800      1.118600     -0.623100
C       -1.031700     -1.357100     -0.202900
H       -0.621100     -1.127400      1.887100
H       -0.857800      1.648200      1.418000
H       -0.694900      1.052600     -1.576700
H       -0.494200     -1.521000     -1.144100
H       -2.615200     -0.079300      0.521300
H        0.693500     -1.905400      1.020700
H        0.353200      2.289400      0.312000
H        1.031000      0.456800      1.932300
H       -1.933000      1.956400     -0.723300
H       -1.588500     -2.279700     -0.000900
O        1.905200      0.257400      0.187900
C        1.933300     -0.283100     -1.105900
H        1.730300     -1.363600     -1.114600
H        2.948500     -0.125700     -1.479700
H        1.233000      0.208300     -1.795000

22
eq-a M06-2X/6-31G*
H       -0.738100      1.944400      0.038000
C       -0.078800      1.131900     -0.287100
C        2.290600      0.254600     -0.205600
C        0.340700     -1.345600     -0.193200
C        1.767800     -1.093100      0.297300
C       -0.598600     -0.217200      0.215100
C        1.349200      1.388900      0.205000
H        2.363500      0.226500     -1.301500
H        0.327100     -1.412100     -1.289300
H        1.780900     -1.096100      1.396200
H       -0.658200     -0.181800      1.319900
H        1.343600      1.471400      1.301000
H       -0.102400      1.112600     -1.385300
H        3.300200      0.440400      0.176700
H       -0.052100     -2.292100      0.191800
H        2.425500     -1.906100     -0.027300
H        1.710900      2.348300     -0.179700
O       -1.872600     -0.541300     -0.305400
C       -2.917700      0.260700      0.181200
H       -2.910100      0.303900      1.280900
H       -3.852800     -0.197300     -0.147700
H       -2.876200      1.287000     -0.207200

22
eq-g M06-2X/6-31G*
H       -0.419000     -2.144700     -0.412700
C        0.034300     -1.258300      0.044500
C        2.180300      0.000700      0.477400
C        0.033400      1.257800      0.043800
C        1.556600      1.263300     -0.124400
C       -0.564100     -0.000700     -0.589500
C        1.557600     -1.262700     -0.123600
H        2.013700      0.001000      1.563600
H       -0.203400      1.283500      1.116100
H        1.801700      1.311200     -1.194400
H       -0.288800     -0.000900     -1.653300
H        1.802700     -1.311100     -1.193600
H       -0.202500     -1.283700      1.116900
H        3.264700      0.001100      0.322700
H       -0.420700      2.143700     -0.413800
H        1.984600      2.159200      0.337500
H        1.986200     -2.158000      0.338900
O       -1.981000     -0.001300     -0.618300
C       -2.628900      0.000800      0.629900
H       -2.391000     -0.889100      1.227500
H       -3.700400     -0.001600      0.420200
H       -2.394100      0.894700      1.222800

22
ax-a M06-2X/6-31G*
H        2.633900      0.774600     -1.217100
C        1.996900      0.475700     -0.377400
C       -0.090200      1.017600      0.922500
C        0.568800     -1.383500      0.566800
C       -0.600700     -0.411900      0.706500
C        1.503400     -0.961000     -0.570700
C        0.822400      1.447300     -0.227900
H        0.467300      1.038900      1.868400
H        1.119300     -1.405000      1.516400
H        0.956000     -1.032300     -1.517500
H        0.241200      1.457500     -1.158900
H        2.619600      0.526200      0.527500
H       -0.928200      1.713600      1.041400
H        0.174300     -2.389300      0.389600
H       -1.236800     -0.707300      1.558500
H        2.351900     -1.650900     -0.633100
H        1.186200      2.467000     -0.061900
O       -1.356300     -0.536500     -0.488200
C       -2.549900      0.202800     -0.497900
H       -3.127800      0.043300      0.424900
H       -3.138100     -0.147600     -1.348600
H       -2.372900      1.280700     -0.615400

22
ax-g M06-2X/6-31G*
H       -2.683100     -0.454200     -1.183900
C       -1.989300     -0.219200     -0.369700
C       -0.026000     -1.063800      0.981300
C       -0.282700      1.426300      0.485900
C        0.679200      0.300700      0.904700
C       -1.242800      1.084000     -0.658600
C       -1.002100     -1.369400     -0.163600
H       -0.600800     -1.068600      1.917100
H       -0.889900      1.676800      1.367200
H       -0.699000      0.988600     -1.605900
H       -0.463500     -1.544700     -1.101800
H       -2.595100     -0.093100      0.539100
H        0.731500     -1.849900      1.080800
H        0.316800      2.312000      0.251100
H        1.030700      0.541900      1.914200
H       -1.953100      1.907600     -0.793200
H       -1.539900     -2.296800      0.063200
O        1.891900      0.306100      0.161300
C        1.920400     -0.334500     -1.087600
H        1.749700     -1.416400     -1.004700
H        2.924600     -0.177300     -1.488300
H        1.195400      0.080300     -1.799900

22
eq-a wB97x-V/6-31G*
H       -0.121878      2.008123     -0.428569
C        0.327506      1.082473     -0.044090
C        0.796873     -0.261734      2.051342
C        0.266101     -1.435320     -0.127878
C        0.146448     -1.489702      1.400577
C       -0.328060     -0.145052     -0.689877
C        0.203177      1.034756      1.485764
H        1.880384     -0.278951      1.854788
H        1.325024     -1.477369     -0.424700
H       -0.917860     -1.526869      1.682693
H       -1.414592     -0.125159     -0.472055
H       -0.860402      1.097928      1.766582
H        1.388627      1.090562     -0.336961
H        0.670352     -0.295155      3.142100
H       -0.234085     -2.292681     -0.596357
H        0.604286     -2.413050      1.779905
H        0.697089      1.909629      1.929458
O       -0.137105     -0.186543     -2.096558
C       -0.916656      0.744711     -2.811418
H       -1.987411      0.647378     -2.564172
H       -0.777843      0.526372     -3.875124
H       -0.609975      1.785654     -2.625452

22
eq-g wB97x-V/6-31G*
H       -0.538423      2.149669     -0.553703
C       -0.074121      1.262452     -0.102425
C        0.360469      0.000056      2.049666
C       -0.073623     -1.261849     -0.102794
C       -0.241186     -1.266035      1.424112
C       -0.704883      0.000259     -0.703890
C       -0.241625      1.266124      1.424490
H        1.450075      0.000264      1.887327
H        1.000356     -1.295115     -0.342134
H       -1.313103     -1.318318      1.671936
H       -1.772501      0.000021     -0.436281
H       -1.313554      1.317961      1.672358
H        0.999824      1.296286     -0.341822
H        0.201879     -0.000135      3.136657
H       -0.537491     -2.149163     -0.554345
H        0.225174     -2.163421      1.852337
H        0.224430      2.163545      1.852973
O       -0.729537      0.000586     -2.126995
C        0.523771     -0.000588     -2.775901
H        1.122817      0.892080     -2.539783
H        0.311344      0.001112     -3.849752
H        1.119906     -0.895792     -2.542031

22
ax-a wB97x-V/6-31G*
H        1.726790     -0.191224      2.417513
C        0.764017     -0.208354      1.888426
C       -0.730412      1.041557      0.279465
C       -0.646862     -1.477638      0.210042
C       -0.813499     -0.202165     -0.619073
C        0.666258     -1.459679      1.004790
C        0.591015      1.070889      1.057623
H       -1.577769      1.010546      0.981714
H       -1.501509     -1.559805      0.898792
H        1.506718     -1.473693      0.297544
H        1.423621      1.156032      0.344277
H       -0.021773     -0.245678      2.660525
H       -0.854328      1.957314     -0.314550
H       -0.680131     -2.344426     -0.462529
H       -1.789734     -0.217967     -1.138111
H        0.744010     -2.367497      1.618632
H        0.627974      1.957212      1.705628
O        0.223661     -0.229941     -1.595907
C        0.101611      0.754210     -2.596716
H       -0.906082      0.749014     -3.045376
H        0.835993      0.513346     -3.372159
H        0.310432      1.767947     -2.220552

22
ax-g wB97x-V/6-31G*
H        1.135746     -0.039229      2.552814
C        0.295583     -0.028156      1.845213
C       -0.785464      1.244414     -0.063489
C       -0.894353     -1.310874      0.020261
C       -1.021295     -0.052672     -0.862156
C        0.281027     -1.313466      1.009592
C        0.380884      1.206044      0.939207
H       -1.708426      1.436776      0.505078
H       -1.825156     -1.392266      0.604084
H        1.237357     -1.413262      0.477100
H        1.347278      1.198003      0.416925
H       -0.626351      0.023202      2.446839
H       -0.678027      2.081189     -0.767632
H       -0.858448     -2.186167     -0.641388
H       -2.055900     -0.024251     -1.228854
H        0.200431     -2.191938      1.664863
H        0.363525      2.123472      1.543843
O       -0.286744     -0.151346     -2.083415
C        1.091734      0.140573     -2.073610
H        1.295916      1.190317     -1.812758
H        1.444678     -0.031547     -3.096143
H        1.666004     -0.508814     -1.396374

22
eq-a MP2/6-31G*
H       -0.715400      1.958600      0.015100
C       -0.060100      1.137300     -0.296400
C        2.297100      0.238500     -0.194500
C        0.330300     -1.340500     -0.192200
C        1.756700     -1.101600      0.304600
C       -0.596000     -0.201600      0.205400
C        1.365500      1.382400      0.204900
H        2.383200      0.208600     -1.289000
H        0.320100     -1.413100     -1.287400
H        1.766000     -1.107500      1.403200
H       -0.673900     -0.167300      1.308300
H        1.355000      1.473500      1.299900
H       -0.075200      1.110100     -1.393900
H        3.306000      0.413900      0.197800
H       -0.075200     -2.281400      0.195600
H        2.408000     -1.922600     -0.017200
H        1.739900      2.336900     -0.183400
O       -1.876600     -0.517300     -0.341700
C       -2.933800      0.252800      0.208600
H       -2.943400      0.188100      1.305800
H       -3.859500     -0.172100     -0.182800
H       -2.880300      1.309400     -0.080600

22
eq-g MP2/6-31G*
H       -0.411900     -2.142200     -0.427700
C        0.037900     -1.258100      0.039000
C        2.180000      0.000900      0.482200
C        0.036700      1.257500      0.038000
C        1.559700      1.261600     -0.122100
C       -0.557200     -0.000800     -0.590800
C        1.561000     -1.260800     -0.121000
H        2.011900      0.001300      1.567900
H       -0.207400      1.292500      1.107300
H        1.811800      1.312400     -1.190100
H       -0.292900     -0.001200     -1.657100
H        1.813100     -1.312400     -1.188900
H       -0.206300     -1.292700      1.108200
H        3.266100      0.001400      0.331400
H       -0.414000      2.140800     -0.429200
H        1.985200      2.158600      0.342900
H        1.987300     -2.157100      0.344700
O       -1.989100     -0.001800     -0.623500
C       -2.637800      0.001100      0.640200
H       -2.400400     -0.888100      1.236100
H       -3.706600     -0.002200      0.420500
H       -2.404500      0.895400      1.229900

22
ax-a MP2/6-31G*
H        2.670500      0.695500     -1.218300
C        2.019900      0.428600     -0.376600
C       -0.063400      1.051700      0.891700
C        0.538100     -1.370700      0.588300
C       -0.602500     -0.367500      0.705700
C        1.491500     -0.996200     -0.547200
C        0.874200      1.434100     -0.252900
H        0.479000      1.088400      1.846500
H        1.082400     -1.394000      1.542100
H        0.956100     -1.076500     -1.499300
H        0.305300      1.453600     -1.189700
H        2.641000      0.479000      0.529100
H       -0.887100      1.769500      0.978700
H        0.115000     -2.368300      0.427300
H       -1.252000     -0.634200      1.557800
H        2.324500     -1.708600     -0.585000
H        1.268700      2.445000     -0.094600
O       -1.356100     -0.498800     -0.504700
C       -2.599300      0.184200     -0.476400
H       -3.174600     -0.075300      0.423400
H       -3.150200     -0.142500     -1.360000
H       -2.481300      1.273900     -0.516700

22
ax-g MP2/6-31G*
H       -2.655700     -0.479400     -1.216700
C       -1.981400     -0.228800     -0.389100
C       -0.033900     -1.044700      1.001900
C       -0.300000      1.431300      0.476300
C        0.664400      0.318300      0.907100
C       -1.235300      1.072300     -0.680000
C       -1.000100     -1.374200     -0.142100
H       -0.614200     -1.033600      1.934800
H       -0.921600      1.679100      1.348800
H       -0.671900      0.970600     -1.614300
H       -0.455700     -1.581200     -1.068800
H       -2.611700     -0.090800      0.500600
H        0.724300     -1.827600      1.123300
H        0.294600      2.322600      0.247600
H        1.024700      0.573600      1.911100
H       -1.947900      1.891000     -0.838400
H       -1.545600     -2.293200      0.105300
O        1.890200      0.327900      0.156400
C        1.937600     -0.362900     -1.081200
H        1.778200     -1.441000     -0.962400
H        2.948900     -0.204900     -1.461600
H        1.224200      0.023100     -1.817600

22
eq-a HF/6-311+G**
H       -0.673000      1.975000      0.019600
C       -0.038400      1.153200     -0.299300
C        2.310000      0.214100     -0.175900
C        0.309600     -1.336400     -0.202500
C        1.739700     -1.123600      0.300500
C       -0.604800     -0.181800      0.187500
C        1.389700      1.374000      0.209600
H        2.424300      0.191200     -1.259200
H        0.305200     -1.421800     -1.287500
H        1.748800     -1.149800      1.390100
H       -0.686300     -0.153400      1.277200
H        1.375700      1.476300      1.294700
H       -0.048100      1.148300     -1.387900
H        3.302600      0.369000      0.239400
H       -0.102300     -2.262000      0.188200
H        2.371500     -1.942700     -0.032200
H        1.778100      2.310200     -0.182300
O       -1.872100     -0.450900     -0.352900
C       -2.949300      0.218000      0.222200
H       -3.000900      0.035500      1.295300
H       -3.850500     -0.165500     -0.238500
H       -2.907200      1.291800      0.054300

22
eq-g HF/6-311+G**
H        0.396400      2.136900     -0.434600
C       -0.038900      1.261000      0.038400
C       -2.191300      0.000000      0.474200
C       -0.038900     -1.261000      0.038400
C       -1.563500     -1.264400     -0.118000
C        0.563600     -0.000000     -0.582800
C       -1.563500      1.264400     -0.118000
H       -2.047800      0.000000      1.554600
H        0.206500     -1.312700      1.097500
H       -1.817300     -1.331000     -1.175400
H        0.307800     -0.000000     -1.638300
H       -1.817300      1.331000     -1.175400
H        0.206500      1.312700      1.097500
H       -3.264800      0.000000      0.303500
H        0.396400     -2.136900     -0.434600
H       -1.980900     -2.148600      0.355900
H       -1.980900      2.148600      0.355900
O        1.970900     -0.000000     -0.595900
C        2.665300      0.000000      0.613400
H        2.455800      0.883700      1.210600
H        3.718900     -0.000000      0.365300
H        2.455700     -0.883700      1.210700

22
ax-a HF/6-311+G**
H        2.771900      0.532900     -1.172100
C        2.091300      0.328900     -0.349300
C       -0.012500      1.108700      0.818600
C        0.460900     -1.354400      0.601300
C       -0.628100     -0.287200      0.674200
C        1.481300     -1.066600     -0.503300
C        1.005300      1.406000     -0.286100
H        0.477200      1.158300      1.790400
H        0.967600     -1.390100      1.565000
H        0.990700     -1.143300     -1.469700
H        0.491600      1.455200     -1.243100
H        2.687100      0.364600      0.563400
H       -0.790600      1.866500      0.831200
H       -0.005500     -2.322500      0.447100
H       -1.263800     -0.488400      1.537300
H        2.263200     -1.821800     -0.483800
H        1.453500      2.382200     -0.118100
O       -1.407100     -0.404300     -0.492700
C       -2.680400      0.155700     -0.448000
H       -3.258100     -0.242000      0.386100
H       -3.180800     -0.104500     -1.371800
H       -2.653800      1.240000     -0.364800

22
ax-g HF/6-311+G**
H       -2.665200     -0.382800     -1.239800
C       -2.000700     -0.186700     -0.402300
C       -0.059500     -1.102600      0.945600
C       -0.271700      1.403500      0.531400
C        0.669800      0.250400      0.914400
C       -1.236800      1.119400     -0.625100
C       -1.037400     -1.359300     -0.209300
H       -0.629100     -1.124100      1.873500
H       -0.868400      1.630800      1.414600
H       -0.700700      1.067800     -1.569200
H       -0.501400     -1.533600     -1.137800
H       -2.632800     -0.088000      0.480400
H        0.672200     -1.902100      1.021400
H        0.329800      2.284300      0.328500
H        1.010700      0.448600      1.923400
H       -1.933800      1.948700     -0.718000
H       -1.594300     -2.270200     -0.003800
O        1.884800      0.259200      0.193100
C        1.987000     -0.275600     -1.088900
H        1.799700     -1.346000     -1.103500
H        3.007300     -0.107800     -1.410100
H        1.322900      0.206700     -1.800100

22
eq-a B3LYP/6-311+G**
H       -0.696400      1.971300      0.020000
C       -0.048400      1.149600     -0.299600
C        2.316500      0.229700     -0.180900
C        0.324300     -1.346400     -0.196200
C        1.759100     -1.117000      0.301100
C       -0.601300     -0.195100      0.194100
C        1.384400      1.386300      0.204800
H        2.428100      0.204900     -1.272500
H        0.315700     -1.433500     -1.289300
H        1.772900     -1.140800      1.398700
H       -0.685300     -0.162500      1.294100
H        1.372900      1.492200      1.297600
H       -0.061700      1.138500     -1.396300
H        3.317000      0.395800      0.231800
H       -0.082000     -2.281600      0.199400
H        2.402200     -1.937300     -0.032500
H        1.765600      2.332700     -0.191700
O       -1.889400     -0.490800     -0.348700
C       -2.960100      0.239800      0.217500
H       -2.995100      0.115600      1.309500
H       -3.879100     -0.161000     -0.212200
H       -2.906300      1.311500     -0.012000

22
eq-g B3LYP/6-311+G**
H       -0.395600     -2.147700     -0.451000
C        0.040500     -1.266200      0.029200
C        2.196700      0.000000      0.483100
C        0.040500      1.266200      0.029200
C        1.571600      1.268300     -0.115300
C       -0.562900     -0.000000     -0.593300
C        1.571600     -1.268300     -0.115300
H        2.043300      0.000000      1.570200
H       -0.215600      1.318200      1.094100
H        1.834500      1.333400     -1.179000
H       -0.313000     -0.000000     -1.660400
H        1.834500     -1.333400     -1.179000
H       -0.215600     -1.318200      1.094100
H        3.279600      0.000000      0.321900
H       -0.395600      2.147700     -0.451000
H        1.990100      2.160500      0.361200
H        1.990100     -2.160500      0.361200
O       -1.996100     -0.000000     -0.611100
C       -2.666800      0.000000      0.637300
H       -2.441600     -0.891900      1.234700
H       -3.733100      0.000000      0.407900
H       -2.441600      0.891900      1.234700

22
ax-a B3LYP/6-311+G**
H        2.781200      0.576300     -1.169900
C        2.094300      0.355800     -0.346300
C       -0.028700      1.102300      0.826000
C        0.483600     -1.364900      0.594600
C       -0.622700     -0.309500      0.679700
C        1.504100     -1.052300     -0.509900
C        0.988200      1.419000     -0.280400
H        0.460800      1.159100      1.806700
H        0.992200     -1.403300      1.565900
H        1.009900     -1.129300     -1.483900
H        0.468900      1.459300     -1.244200
H        2.690200      0.395900      0.575800
H       -0.827000      1.850800      0.841900
H        0.025100     -2.344400      0.431700
H       -1.264000     -0.525000      1.548300
H        2.301700     -1.802400     -0.498900
H        1.421600      2.410500     -0.113200
O       -1.416700     -0.443100     -0.506300
C       -2.688500      0.170400     -0.444100
H       -3.262400     -0.187600      0.422900
H       -3.219400     -0.105200     -1.356400
H       -2.626700      1.265200     -0.394100

22
ax-g B3LYP/6-311+G**
H        2.706700     -0.212300      1.245600
C        2.018900     -0.101500      0.401100
C        0.100800     -1.191400     -0.862300
C        0.215100      1.361600     -0.623000
C       -0.675500      0.140600     -0.940100
C        1.204200      1.190500      0.542300
C        1.096000     -1.323200      0.304200
H        0.666500     -1.280100     -1.798400
H        0.796900      1.572900     -1.529700
H        0.673800      1.177800      1.500400
H        0.565100     -1.443400      1.254000
H        2.640800     -0.041800     -0.502300
H       -0.617400     -2.017500     -0.863600
H       -0.433600      2.228500     -0.466200
H       -1.016000      0.255000     -1.972500
H        1.872500      2.057500      0.576500
H        1.687800     -2.234600      0.168200
O       -1.932200      0.142400     -0.241300
C       -1.969000     -0.158300      1.141100
H       -1.631600     -1.179400      1.355700
H       -3.015400     -0.075000      1.439500
H       -1.381700      0.544300      1.743900

22
eq-a B3LYP-D3/6-311+G**
H       -0.707600      1.963300      0.025000
C       -0.055700      1.145500     -0.295700
C        2.311100      0.236700     -0.190200
C        0.329900     -1.346800     -0.195100
C        1.763400     -1.110600      0.301000
C       -0.598500     -0.201200      0.201900
C        1.376700      1.387900      0.205600
H        2.406100      0.210100     -1.283400
H        0.319600     -1.425800     -1.288700
H        1.775800     -1.125100      1.398700
H       -0.672400     -0.168200      1.303200
H        1.366700      1.483800      1.299300
H       -0.072500      1.129700     -1.392100
H        3.315800      0.408200      0.209400
H       -0.073900     -2.284500      0.196600
H        2.410400     -1.929700     -0.027600
H        1.752200      2.338600     -0.185600
O       -1.885700     -0.506400     -0.335500
C       -2.955100      0.246300      0.205600
H       -2.989200      0.163800      1.302100
H       -3.875600     -0.168900     -0.207300
H       -2.900500      1.309000     -0.063600

22
eq-g B3LYP-D3/6-311+G**
H        0.403000      2.146400     -0.439500
C       -0.040000      1.264400      0.032600
C       -2.193100      0.000000      0.484500
C       -0.040000     -1.264400      0.032700
C       -1.570000     -1.267400     -0.118200
C        0.561600     -0.000000     -0.594100
C       -1.570000      1.267400     -0.118200
H       -2.029500      0.000000      1.570100
H        0.210600     -1.305200      1.099200
H       -1.828000     -1.324500     -1.183500
H        0.306700     -0.000000     -1.660200
H       -1.828000      1.324500     -1.183500
H        0.210700      1.305200      1.099200
H       -3.276900      0.000000      0.330600
H        0.402900     -2.146400     -0.439400
H       -1.991100     -2.161200      0.352500
H       -1.991100      2.161200      0.352500
O        1.993900     -0.000000     -0.613900
C        2.661800      0.000000      0.636600
H        2.434700      0.891900      1.233900
H        3.729000     -0.000100      0.410600
H        2.434600     -0.891700      1.234100

22
ax-a B3LYP-D3/6-311+G**
H        2.714700      0.664000     -1.203500
C        2.054100      0.409200     -0.368500
C       -0.051300      1.066800      0.874600
C        0.524300     -1.375700      0.585100
C       -0.610600     -0.355300      0.700500
C        1.503700     -1.014100     -0.541400
C        0.916000      1.434700     -0.258700
H        0.472400      1.104300      1.837900
H        1.056100     -1.406000      1.543800
H        0.979600     -1.086500     -1.499700
H        0.363000      1.461400     -1.204200
H        2.667200      0.453400      0.542100
H       -0.866800      1.793000      0.941600
H        0.092600     -2.366600      0.419400
H       -1.245900     -0.606000      1.564700
H        2.323400     -1.739300     -0.568000
H        1.319500      2.439100     -0.095500
O       -1.394300     -0.488800     -0.491700
C       -2.635400      0.188100     -0.473900
H       -3.224500     -0.074600      0.417300
H       -3.182400     -0.128200     -1.363300
H       -2.519500      1.279500     -0.506000

22
ax-g B3LYP-D3/6-311+G**
H       -2.678300     -0.373400     -1.236300
C       -2.000600     -0.178800     -0.399000
C       -0.061800     -1.108700      0.954100
C       -0.264800      1.410000      0.537400
C        0.671200      0.247800      0.927500
C       -1.225500      1.124900     -0.627700
C       -1.039300     -1.359200     -0.208200
H       -0.635800     -1.136000      1.888500
H       -0.868800      1.645500      1.423600
H       -0.674800      1.057700     -1.571700
H       -0.494900     -1.526400     -1.142300
H       -2.628500     -0.072800      0.496000
H        0.679800     -1.910200      1.027100
H        0.352100      2.290100      0.335700
H        1.024200      0.447300      1.943000
H       -1.919600      1.964600     -0.738500
H       -1.601300     -2.278200     -0.011900
O        1.909800      0.250600      0.197200
C        1.952300     -0.279400     -1.114700
H        1.738000     -1.355100     -1.135900
H        2.973500     -0.127800     -1.468400
H        1.267700      0.230200     -1.802600

22
eq-a wB97x-D/6-311+G**
H       -0.721000      1.951100      0.029100
C       -0.066900      1.136400     -0.295000
C        2.297700      0.245900     -0.191500
C        0.334700     -1.344900     -0.196100
C        1.761400     -1.100000      0.298800
C       -0.598600     -0.209700      0.202200
C        1.358800      1.386200      0.204400
H        2.391800      0.220000     -1.284600
H        0.326300     -1.422800     -1.290000
H        1.773600     -1.114000      1.396400
H       -0.665500     -0.175300      1.304600
H        1.348100      1.480500      1.298100
H       -0.083900      1.123000     -1.391800
H        3.300600      0.424300      0.208000
H       -0.060600     -2.285900      0.195500
H        2.413400     -1.914200     -0.030400
H        1.727700      2.339000     -0.186200
O       -1.877300     -0.521000     -0.319900
C       -2.929300      0.252300      0.196800
H       -2.938000      0.231000      1.296400
H       -3.858500     -0.184400     -0.170800
H       -2.882500      1.298400     -0.132000

22
eq-g wB97x-D/6-311+G**
H       -0.406700     -2.143300     -0.431600
C        0.036600     -1.259500      0.036700
C        2.183300     -0.000000      0.478900
C        0.036600      1.259600      0.036700
C        1.560300      1.262900     -0.119500
C       -0.563400      0.000000     -0.590700
C        1.560300     -1.262900     -0.119600
H        2.023500     -0.000100      1.564900
H       -0.208700      1.297600      1.105100
H        1.814300      1.320400     -1.185700
H       -0.301100      0.000100     -1.655200
H        1.814200     -1.320400     -1.185800
H       -0.208700     -1.297600      1.105100
H        3.265900     -0.000100      0.320200
H       -0.406600      2.143300     -0.431500
H        1.982700      2.155700      0.350600
H        1.982600     -2.155800      0.350500
O       -1.983200      0.000100     -0.612200
C       -2.640100     -0.000100      0.631200
H       -2.409200     -0.892000      1.227100
H       -3.708800      0.000100      0.414400
H       -2.408900      0.891600      1.227400

22
ax-a wB97x-D/6-311+G**
H        2.691500      0.702500     -1.197100
C        2.036100      0.431900     -0.363700
C       -0.069000      1.045400      0.881700
C        0.535900     -1.376600      0.570700
C       -0.610000     -0.376800      0.693200
C        1.508300     -0.992800     -0.547400
C        0.888000      1.437200     -0.245200
H        0.458100      1.075200      1.843200
H        1.067000     -1.406900      1.529900
H        0.988900     -1.066500     -1.508300
H        0.335300      1.466900     -1.191000
H        2.648800      0.477700      0.546800
H       -0.891300      1.762400      0.962500
H        0.120100     -2.372600      0.396400
H       -1.238600     -0.641200      1.558600
H        2.338800     -1.704600     -0.576100
H        1.278400      2.444300     -0.071000
O       -1.391100     -0.511700     -0.485600
C       -2.600000      0.200100     -0.479000
H       -3.173800      0.007800      0.439500
H       -3.180800     -0.145300     -1.335200
H       -2.448700      1.283300     -0.575400

22
ax-g wB97x-D/6-311+G**
H       -2.674400     -0.396900     -1.218900
C       -1.993700     -0.191000     -0.387500
C       -0.047800     -1.093600      0.956700
C       -0.267400      1.410100      0.520800
C        0.676400      0.261800      0.915100
C       -1.231900      1.111400     -0.631000
C       -1.026400     -1.358900     -0.194400
H       -0.618700     -1.113800      1.893200
H       -0.867700      1.648800      1.408500
H       -0.690300      1.042600     -1.580300
H       -0.486900     -1.530000     -1.131000
H       -2.616100     -0.082200      0.510700
H        0.695500     -1.893000      1.035900
H        0.340700      2.293500      0.307700
H        1.026500      0.472600      1.929100
H       -1.932700      1.945100     -0.739500
H       -1.581100     -2.279200      0.013400
O        1.900700      0.265300      0.185100
C        1.936800     -0.292000     -1.103500
H        1.740700     -1.371700     -1.094800
H        2.949700     -0.133200     -1.476400
H        1.234500      0.187900     -1.795400

22
eq-a M06-2X/6-311+G**
H       -0.741300      1.936800      0.046200
C       -0.083000      1.129100     -0.284500
C        2.289300      0.259700     -0.208000
C        0.344800     -1.346400     -0.192700
C        1.771700     -1.089400      0.295200
C       -0.595000     -0.221600      0.218000
C        1.345000      1.389900      0.205200
H        2.360900      0.232500     -1.301900
H        0.328800     -1.413700     -1.286600
H        1.788200     -1.094100      1.391900
H       -0.655600     -0.188500      1.319900
H        1.341900      1.472900      1.299000
H       -0.108400      1.112600     -1.380700
H        3.296400      0.448300      0.173200
H       -0.043000     -2.291300      0.194800
H        2.429100     -1.898500     -0.032700
H        1.701300      2.348300     -0.180800
O       -1.873200     -0.548700     -0.297200
C       -2.919200      0.264700      0.174400
H       -2.902200      0.335000      1.270000
H       -3.853400     -0.202900     -0.135100
H       -2.879000      1.276100     -0.244400

22
eq-g M06-2X/6-311+G**
H       -0.353700     -2.179300     -0.379000
C        0.069100     -1.275900      0.068100
C        2.177300      0.052800      0.479800
C       -0.001400      1.238700      0.013400
C        1.521000      1.282400     -0.153300
C       -0.561100     -0.048500     -0.591600
C        1.592400     -1.240500     -0.093600
H        2.008000      0.074100      1.563200
H       -0.239900      1.279800      1.082700
H        1.767100      1.313100     -1.221500
H       -0.293100     -0.065600     -1.654200
H        1.843200     -1.307300     -1.159100
H       -0.173000     -1.291700      1.137000
H        3.259400      0.080100      0.327200
H       -0.475400      2.101200     -0.463800
H        1.920600      2.198300      0.289000
H        2.042400     -2.110500      0.391000
O       -1.980400     -0.098400     -0.610600
C       -2.628500      0.058600      0.629900
H       -2.277800     -0.661600      1.377400
H       -3.688000     -0.120000      0.449700
H       -2.509700      1.071500      1.029700

22
ax-a M06-2X/6-311+G**
H        2.644200      0.770000     -1.206500
C        2.004200      0.472500     -0.371600
C       -0.089700      1.017900      0.915600
C        0.566900     -1.383900      0.562500
C       -0.599900     -0.411700      0.704400
C        1.506200     -0.961400     -0.570700
C        0.831400      1.446800     -0.228400
H        0.461400      1.038900      1.862700
H        1.114300     -1.408700      1.511400
H        0.964000     -1.028300     -1.518500
H        0.259900      1.461600     -1.163000
H        2.621100      0.519900      0.534900
H       -0.926000      1.712700      1.029700
H        0.170900     -2.386100      0.382400
H       -1.230000     -0.704400      1.557900
H        2.350900     -1.652700     -0.630100
H        1.196200      2.462700     -0.056300
O       -1.368000     -0.539500     -0.484400
C       -2.557800      0.208700     -0.495100
H       -3.123800      0.068300      0.435400
H       -3.156900     -0.151200     -1.331100
H       -2.370100      1.279800     -0.634100

22
ax-g M06-2X/6-311+G**
H       -2.667600     -0.487600     -1.190500
C       -1.984900     -0.236200     -0.374800
C       -0.020700     -1.045500      0.997300
C       -0.298400      1.433000      0.471200
C        0.671900      0.322500      0.902000
C       -1.247000      1.069000     -0.675300
C       -0.991000     -1.376100     -0.145400
H       -0.596500     -1.037800      1.929900
H       -0.911100      1.681700      1.346800
H       -0.697400      0.968400     -1.616100
H       -0.449800     -1.565100     -1.076500
H       -2.598500     -0.103000      0.525000
H        0.739400     -1.823700      1.112600
H        0.290100      2.322400      0.233000
H        1.025900      0.578600      1.903900
H       -1.962000      1.883000     -0.823300
H       -1.523900     -2.299800      0.096600
O        1.883900      0.328000      0.150700
C        1.931000     -0.356000     -1.077400
H        1.780400     -1.434200     -0.953500
H        2.931900     -0.193800     -1.477300
H        1.202200      0.023000     -1.801200

22
eq-a wB97x-V/6-311+G**
H       -0.132810      1.999372     -0.430116
C        0.322053      1.078277     -0.046802
C        0.795560     -0.259658      2.049668
C        0.268207     -1.437625     -0.125663
C        0.150209     -1.489423      1.401663
C       -0.328537     -0.151759     -0.687656
C        0.198592      1.032163      1.481761
H        1.877952     -0.273835      1.854600
H        1.325373     -1.478726     -0.423558
H       -0.912106     -1.531409      1.685021
H       -1.413956     -0.134750     -0.471801
H       -0.863489      1.093631      1.762888
H        1.381882      1.091596     -0.339346
H        0.668732     -0.291092      3.138678
H       -0.230888     -2.295439     -0.590347
H        0.611561     -2.409104      1.780332
H        0.689403      1.908191      1.922143
O       -0.146649     -0.193247     -2.097464
C       -0.912691      0.753186     -2.810726
H       -1.979300      0.681486     -2.545863
H       -0.795171      0.524420     -3.872631
H       -0.573929      1.783746     -2.634783

22
eq-g wB97x-V/6-311+G**
H       -0.542064      2.147112     -0.549878
C       -0.075771      1.261241     -0.102012
C        0.360530      0.000037      2.048280
C       -0.075341     -1.260718     -0.102343
C       -0.240318     -1.264545      1.423427
C       -0.705855      0.000227     -0.700613
C       -0.240688      1.264609      1.423767
H        1.448872      0.000215      1.887044
H        0.996651     -1.294876     -0.343291
H       -1.310345     -1.318636      1.672544
H       -1.772779      0.000025     -0.437975
H       -1.310721      1.318330      1.672940
H        0.996195      1.295893     -0.343000
H        0.202025     -0.000126      3.133504
H       -0.541260     -2.146662     -0.550464
H        0.226701     -2.160410      1.849545
H        0.226087      2.160493      1.850108
O       -0.727033      0.000492     -2.126474
C        0.527538     -0.000499     -2.776931
H        1.121713      0.892492     -2.538698
H        0.316581      0.000895     -3.848942
H        1.119284     -0.895588     -2.540539

22
ax-a wB97x-V/6-311+G**
H        1.715073     -0.193087      2.431296
C        0.758199     -0.209744      1.895400
C       -0.719978      1.040434      0.274740
C       -0.639067     -1.477177      0.208397
C       -0.807609     -0.204094     -0.619445
C        0.667933     -1.458417      1.010254
C        0.593114      1.068434      1.064473
H       -1.571887      1.013882      0.969315
H       -1.495501     -1.559530      0.892684
H        1.512779     -1.471083      0.310306
H        1.433483      1.154448      0.362490
H       -0.032578     -0.247227      2.660445
H       -0.837989      1.953115     -0.321582
H       -0.669832     -2.342853     -0.462836
H       -1.785190     -0.219832     -1.131659
H        0.741792     -2.365658      1.622211
H        0.622651      1.953206      1.712021
O        0.218847     -0.230782     -1.609901
C        0.091664      0.757524     -2.607707
H       -0.922467      0.761540     -3.037408
H        0.809016      0.512322     -3.394751
H        0.317547      1.764582     -2.228742

22
ax-g wB97x-V/6-311+G**
H        1.137038     -0.040831      2.548051
C        0.296499     -0.029546      1.843756
C       -0.784085      1.240953     -0.064581
C       -0.897789     -1.310603      0.024055
C       -1.021911     -0.055707     -0.858413
C        0.278211     -1.314051      1.009930
C        0.380816      1.202534      0.937407
H       -1.706737      1.434439      0.501051
H       -1.827466     -1.385499      0.607942
H        1.232141     -1.416487      0.476801
H        1.345527      1.194085      0.415692
H       -0.622438      0.023126      2.447271
H       -0.676611      2.076097     -0.767898
H       -0.868002     -2.187188     -0.633268
H       -2.052612     -0.026223     -1.229462
H        0.197545     -2.190704      1.664537
H        0.363733      2.118943      1.540276
O       -0.280972     -0.156447     -2.079656
C        1.097319      0.147088     -2.074775
H        1.288526      1.198627     -1.819504
H        1.449270     -0.027292     -3.094856
H        1.671998     -0.495314     -1.394357

22
eq-a MP2/6-311+G**
H       -0.732000      1.947200      0.013500
C       -0.072200      1.131400     -0.301600
C        2.294500      0.250700     -0.195900
C        0.338700     -1.345200     -0.197300
C        1.763300     -1.094300      0.307100
C       -0.597400     -0.213200      0.202600
C        1.351800      1.387600      0.206700
H        2.374700      0.220200     -1.291300
H        0.336300     -1.415000     -1.293100
H        1.766500     -1.094600      1.406100
H       -0.668000     -0.178000      1.305900
H        1.335900      1.471200      1.302600
H       -0.080500      1.105500     -1.399900
H        3.301800      0.434600      0.195800
H       -0.057500     -2.289200      0.191900
H        2.420900     -1.910700     -0.012300
H        1.718200      2.345800     -0.178800
O       -1.879500     -0.536700     -0.325600
C       -2.920600      0.262500      0.203200
H       -2.902900      0.253900      1.302600
H       -3.858900     -0.175200     -0.141800
H       -2.867400      1.301300     -0.144600

22
eq-g MP2/6-311+G**
H       -0.373200     -2.170400     -0.391300
C        0.058400     -1.271100      0.062900
C        2.178600      0.037400      0.480900
C        0.008400      1.244700      0.023600
C        1.532500      1.276500     -0.146700
C       -0.560700     -0.034400     -0.589900
C        1.583100     -1.246900     -0.104100
H        2.005700      0.052500      1.566100
H       -0.227700      1.284100      1.095000
H        1.776600      1.309000     -1.217500
H       -0.289700     -0.046600     -1.653900
H        1.830100     -1.305500     -1.173200
H       -0.180600     -1.291300      1.134100
H        3.264100      0.056700      0.329100
H       -0.459000      2.114700     -0.452500
H        1.941300      2.189600      0.300800
H        2.027700     -2.127500      0.373500
O       -1.988400     -0.069400     -0.622600
C       -2.625200      0.041700      0.637900
H       -2.295500     -0.732600      1.341000
H       -3.691900     -0.091200      0.449400
H       -2.470700      1.027200      1.093400

22
ax-a MP2/6-311+G**
H        2.679900      0.722500     -1.196200
C        2.022800      0.444000     -0.363900
C       -0.077400      1.039900      0.892800
C        0.546400     -1.376200      0.577100
C       -0.606700     -0.384700      0.697000
C        1.502100     -0.984200     -0.554500
C        0.864000      1.439700     -0.246700
H        0.465600      1.065600      1.847700
H        1.088600     -1.392500      1.532200
H        0.969700     -1.052900     -1.509900
H        0.304100      1.453900     -1.190000
H        2.628900      0.490000      0.552500
H       -0.905100      1.751400      0.987000
H        0.135600     -2.377900      0.410600
H       -1.248700     -0.659400      1.551300
H        2.339100     -1.691100     -0.594900
H        1.245800      2.453600     -0.079000
O       -1.367900     -0.519100     -0.502300
C       -2.586300      0.198100     -0.476000
H       -3.146200     -0.008800      0.447500
H       -3.171400     -0.142800     -1.332000
H       -2.432900      1.281300     -0.562400

22
ax-g MP2/6-311+G**
H       -2.687100     -0.450800     -1.184500
C       -1.993300     -0.216200     -0.369000
C       -0.028300     -1.064600      0.979200
C       -0.283000      1.425100      0.486000
C        0.675800      0.299400      0.906400
C       -1.242700      1.085100     -0.660400
C       -1.006700     -1.368600     -0.164600
H       -0.603000     -1.068400      1.915800
H       -0.891700      1.672500      1.368000
H       -0.699900      0.987800     -1.607600
H       -0.472900     -1.546200     -1.104000
H       -2.597000     -0.087800      0.540900
H        0.728100     -1.852100      1.078500
H        0.317700      2.311700      0.254300
H        1.026900      0.538600      1.916100
H       -1.952100      1.911000     -0.792400
H       -1.547900     -2.293800      0.066900
O        1.905000      0.303000      0.168500
C        1.922700     -0.334800     -1.094200
H        1.742600     -1.413600     -1.013200
H        2.928800     -0.182300     -1.490000
H        1.200900      0.095900     -1.797200
