22
eq-a HF/6-31G*
H       -0.365800      1.973500     -0.134700
C        0.278200      1.135100     -0.380200
C        2.641900      0.247900     -0.193600
C        0.668000     -1.337700     -0.057800
C        2.098800     -1.049700      0.409400
C       -0.264600     -0.156800      0.241000
C        1.706500      1.423900      0.096200
H        2.745500      0.128600     -1.270700
H        0.668400     -1.528900     -1.129100
H        2.113600     -0.976100      1.495500
H       -0.325700     -0.033400      1.319100
H        1.698000      1.622900      1.166800
H        0.265800      1.035400     -1.462600
H        3.635700      0.453700      0.194300
H        0.290600     -2.234300      0.422500
H        2.741900     -1.885000      0.147000
H        2.076000      2.326100     -0.383200
S       -1.941600     -0.591500     -0.339500
C       -2.952000      0.695000      0.435100
H       -2.806800      0.710500      1.508300
H       -3.986200      0.449000      0.231200
H       -2.746100      1.675400      0.027100

22
eq-g HF/6-31G*
H       -0.461000      0.003600      2.143600
C        0.054100     -0.371900      1.266000
C        0.712300     -2.467000      0.000000
C        0.054100     -0.371900     -1.266000
C        0.054100     -1.905400     -1.262500
C       -0.608700      0.183800      0.000000
C        0.054100     -1.905400      1.262500
H        1.770100     -2.208300      0.000000
H        1.081000     -0.019200     -1.325800
H       -0.971900     -2.264600     -1.323800
H       -1.648700     -0.132100      0.000000
H       -0.971900     -2.264600      1.323800
H        1.081000     -0.019200      1.325800
H        0.657700     -3.552000      0.000000
H       -0.461000      0.003600     -2.143600
H        0.564100     -2.272900     -2.148700
H        0.564100     -2.272900      2.148700
S       -0.780100      2.004400      0.000000
C        0.926900      2.610200      0.000000
H        1.467200      2.301300      0.884600
H        0.862700      3.690800      0.000000
H        1.467200      2.301300     -0.884600

22
ax-a HF/6-31G*
H        3.042400      0.464700     -1.254100
C        2.385100      0.342100     -0.397800
C        0.298200      1.221100      0.733900
C        0.809300     -1.249800      0.775300
C       -0.304500     -0.191000      0.790300
C        1.792700     -1.069700     -0.385900
C        1.285000      1.406900     -0.422300
H        0.818700      1.389900      1.676200
H        1.354800     -1.160000      1.713200
H        1.289100     -1.260200     -1.330100
H        0.751300      1.354200     -1.366500
H        3.001200      0.480000      0.489900
H       -0.486500      1.969000      0.682000
H        0.375400     -2.243800      0.758800
H       -0.864300     -0.298700      1.713300
H        2.585300     -1.808200     -0.303300
H        1.724100      2.399200     -0.364900
S       -1.499400     -0.541800     -0.557600
C       -2.920100      0.449900     -0.036300
H       -3.242200      0.175000      0.960600
H       -3.724300      0.239300     -0.729400
H       -2.709100      1.510500     -0.068600

22
ax-g HF/6-31G*
H       -2.770700     -0.923500     -1.225700
C       -2.228600     -0.386600     -0.452200
C       -0.458900     -0.621500      1.357000
C       -0.657100      1.528500      0.015100
C        0.274800      0.633200      0.849500
C       -1.443300      0.777300     -1.060700
C       -1.301700     -1.345900      0.298300
H       -1.130400     -0.292100      2.148500
H       -1.371600      1.978900      0.704200
H       -0.767900      0.405700     -1.826800
H       -0.663000     -1.851700     -0.417200
H       -2.975900      0.007900      0.234700
H        0.246000     -1.305000      1.818300
H       -0.088900      2.341700     -0.421200
H        0.566600      1.206500      1.722700
H       -2.120400      1.466000     -1.558200
H       -1.885000     -2.121900      0.786600
S        1.940800      0.365200      0.116300
C        1.858600     -1.045600     -1.017400
H        1.617700     -1.965400     -0.503500
H        2.857400     -1.137700     -1.425600
H        1.170200     -0.888500     -1.835200

22
eq-a B3LYP/6-31G*
H       -0.377300      1.981900     -0.131900
C        0.277000      1.137000     -0.378100
C        2.651700      0.252000     -0.199600
C        0.673900     -1.343500     -0.052400
C        2.112100     -1.050800      0.408900
C       -0.260700     -0.159500      0.247600
C        1.712700      1.431400      0.092400
H        2.749900      0.129600     -1.288300
H        0.670500     -1.535800     -1.135200
H        2.130500     -0.973500      1.506000
H       -0.325700     -0.034100      1.337900
H        1.708000      1.633200      1.173900
H        0.259700      1.031700     -1.471500
H        3.658300      0.461800      0.183800
H        0.294100     -2.250500      0.432000
H        2.762600     -1.894400      0.145800
H        2.081600      2.344300     -0.392200
S       -1.956300     -0.606100     -0.337600
C       -2.958800      0.714900      0.430600
H       -2.832700      0.725000      1.518100
H       -4.003700      0.487400      0.203000
H       -2.721400      1.701700      0.023700

22
eq-g B3LYP/6-31G*
H        0.043700      2.156800     -0.477800
C       -0.376300      1.271100      0.012000
C       -2.522300     -0.000000      0.516400
C       -0.376300     -1.271100      0.012000
C       -1.911800     -1.266900     -0.100500
C        0.231500      0.000000     -0.603100
C       -1.911800      1.266900     -0.100400
H       -2.337800     -0.000000      1.601100
H       -0.097200     -1.332000      1.073400
H       -2.196100     -1.326200     -1.161500
H        0.009000      0.000000     -1.679700
H       -2.196100      1.326200     -1.161500
H       -0.097200      1.332000      1.073400
H       -3.611700     -0.000000      0.385100
H        0.043700     -2.156800     -0.477800
H       -2.321300     -2.163800      0.381500
H       -2.321300      2.163800      0.381500
S        2.082000      0.000000     -0.616800
C        2.512600     -0.000000      1.160800
H        2.146500      0.894500      1.672100
H        3.605100     -0.000000      1.204100
H        2.146500     -0.894600      1.672100

22
ax-a B3LYP/6-31G*
H        3.042900      0.476700     -1.277200
C        2.383800      0.351600     -0.408800
C        0.294500      1.227000      0.741100
C        0.820700     -1.251800      0.786200
C       -0.298900     -0.193400      0.805700
C        1.798600     -1.069000     -0.386100
C        1.273600      1.413800     -0.427700
H        0.825500      1.404200      1.689600
H        1.377400     -1.155900      1.730300
H        1.279800     -1.266000     -1.334000
H        0.721100      1.346100     -1.373600
H        3.011400      0.497500      0.483500
H       -0.505100      1.976100      0.694600
H        0.385500     -2.257600      0.776600
H       -0.873800     -0.305900      1.733300
H        2.602900     -1.811800     -0.311100
H        1.708800      2.420400     -0.385700
S       -1.499200     -0.556000     -0.566200
C       -2.922800      0.457100     -0.033700
H       -3.260800      0.169000      0.967100
H       -3.730600      0.264500     -0.744900
H       -2.694500      1.526800     -0.049500

22
ax-g B3LYP/6-31G*
H       -2.782400     -0.938900     -1.226300
C       -2.233300     -0.385400     -0.454000
C       -0.478700     -0.593200      1.383900
C       -0.643200      1.536200     -0.016100
C        0.271700      0.647100      0.852600
C       -1.434600      0.765700     -1.082500
C       -1.315600     -1.337500      0.327300
H       -1.164800     -0.238000      2.168100
H       -1.364500      2.019700      0.662000
H       -0.750000      0.369000     -1.844200
H       -0.661100     -1.861800     -0.378600
H       -2.989200      0.033100      0.227600
H        0.224700     -1.275300      1.874900
H       -0.053000      2.338500     -0.471000
H        0.577700      1.243000      1.721600
H       -2.109400      1.455000     -1.605800
H       -1.911300     -2.113100      0.825700
S        1.963200      0.337300      0.139300
C        1.836500     -1.043100     -1.055700
H        1.555700     -1.982000     -0.572500
H        2.845900     -1.155500     -1.462800
H        1.153800     -0.828900     -1.881100

22
eq-a B3LYP-D3/6-31G*
H       -0.395100      1.969500     -0.137400
C        0.266100      1.129800     -0.381000
C        2.643800      0.261400     -0.204600
C        0.680700     -1.346200     -0.057100
C        2.114300     -1.042400      0.410100
C       -0.260900     -0.169400      0.247900
C        1.698000      1.433800      0.093000
H        2.731600      0.137200     -1.294000
H        0.683100     -1.529600     -1.141300
H        2.125200     -0.956200      1.506600
H       -0.317700     -0.041900      1.338800
H        1.688900      1.626300      1.176100
H        0.252300      1.019600     -1.473900
H        3.651900      0.478000      0.170700
H        0.307200     -2.259100      0.421200
H        2.772500     -1.882400      0.155100
H        2.061100      2.352300     -0.385300
S       -1.958600     -0.620200     -0.325100
C       -2.935100      0.735000      0.418800
H       -2.769100      0.789100      1.500000
H       -3.988800      0.505500      0.238000
H       -2.706300      1.703500     -0.035300

22
eq-g B3LYP-D3/6-31G*
H       -0.052400     -2.157300     -0.468000
C        0.372000     -1.269200      0.013200
C        2.514600      0.000000      0.516700
C        0.372000      1.269100      0.013200
C        1.906400      1.265600     -0.104900
C       -0.233800     -0.000000     -0.607500
C        1.906400     -1.265600     -0.104800
H        2.319300      0.000100      1.599400
H        0.097700      1.318500      1.076200
H        2.185900      1.316700     -1.167600
H       -0.004300     -0.000100     -1.682600
H        2.185900     -1.316700     -1.167500
H        0.097700     -1.318400      1.076200
H        3.604800      0.000000      0.393200
H       -0.052500      2.157200     -0.468100
H        2.318500      2.164300      0.371100
H        2.318500     -2.164300      0.371200
S       -2.083200     -0.000000     -0.617100
C       -2.486200      0.000100      1.167900
H       -2.108500     -0.894000      1.671900
H       -3.577700      0.000000      1.234000
H       -2.108600      0.894300      1.671700

22
ax-a B3LYP-D3/6-31G*
H        3.012000      0.525000     -1.293000
C        2.361300      0.382400     -0.421100
C        0.276900      1.212800      0.760700
C        0.842700     -1.254600      0.781400
C       -0.295300     -0.216500      0.816000
C        1.801300     -1.048400     -0.403000
C        1.231100      1.423100     -0.424000
H        0.824700      1.382200      1.700700
H        1.409400     -1.147600      1.718200
H        1.271100     -1.243900     -1.344700
H        0.663500      1.341300     -1.359700
H        2.990200      0.533700      0.469500
H       -0.532800      1.951700      0.740000
H        0.427600     -2.269000      0.775400
H       -0.864700     -0.344800      1.745300
H        2.618500     -1.778300     -0.345300
H        1.646100      2.438300     -0.388600
S       -1.493300     -0.584700     -0.555800
C       -2.887100      0.483400     -0.050200
H       -3.204900      0.255600      0.973000
H       -3.716500      0.270900     -0.730400
H       -2.637900      1.545900     -0.126600

22
ax-g B3LYP-D3/6-31G*
H        2.744900      0.971800     -1.233800
C        2.209300      0.407600     -0.459900
C        0.452300      0.586500      1.381600
C        0.675100     -1.543500     -0.001400
C       -0.268500     -0.670700      0.850000
C        1.420200     -0.752500     -1.083400
C        1.283600      1.344800      0.329800
H        1.139200      0.244600      2.170400
H        1.420200     -1.983800      0.680500
H        0.701500     -0.363800     -1.817300
H        0.627600      1.867700     -0.373400
H        2.974200     -0.004500      0.215400
H       -0.267300      1.256900      1.865500
H        0.114000     -2.375400     -0.439500
H       -0.579900     -1.264700      1.718000
H        2.094800     -1.421100     -1.632800
H        1.872000      2.121800      0.834600
S       -1.938600     -0.390200      0.074000
C       -1.823200      1.116100     -0.958000
H       -1.585800      2.001300     -0.362400
H       -2.823000      1.246300     -1.383400
H       -1.107800      1.016400     -1.778100

22
eq-a wB97X-D/6-31G*
H       -0.399000      1.967800     -0.113000
C        0.258400      1.129200     -0.368400
C        2.629900      0.262600     -0.210400
C        0.675100     -1.340500     -0.060500
C        2.106000     -1.040200      0.399100
C       -0.263600     -0.169700      0.254200
C        1.688100      1.429400      0.097200
H        2.712500      0.143900     -1.299900
H        0.671000     -1.518600     -1.145100
H        2.123600     -0.960000      1.495200
H       -0.312900     -0.048300      1.345700
H        1.685500      1.616900      1.180500
H        0.237200      1.026500     -1.461600
H        3.637800      0.478100      0.162500
H        0.304400     -2.254300      0.416600
H        2.761900     -1.877300      0.134300
H        2.047900      2.348100     -0.379900
S       -1.944000     -0.621800     -0.312400
C       -2.918300      0.733700      0.396000
H       -2.740000      0.822900      1.471900
H       -3.971000      0.487600      0.237700
H       -2.708600      1.689600     -0.090900

22
eq-g wB97X-D/6-31G*
H       -0.058200     -2.152600     -0.460500
C        0.367700     -1.264800      0.018500
C        2.505700      0.000000      0.509700
C        0.367700      1.264800      0.018500
C        1.896200      1.262000     -0.106400
C       -0.237600     -0.000000     -0.600600
C        1.896200     -1.262000     -0.106400
H        2.317600      0.000000      1.592800
H        0.099400      1.312600      1.082900
H        2.171200      1.314600     -1.169300
H       -0.003400     -0.000000     -1.674100
H        2.171200     -1.314700     -1.169300
H        0.099400     -1.312600      1.083000
H        3.593700      0.000000      0.377700
H       -0.058200      2.152600     -0.460500
H        2.309200      2.158500      0.370100
H        2.309200     -2.158500      0.370200
S       -2.069400     -0.000000     -0.613500
C       -2.474900      0.000000      1.155300
H       -2.100800     -0.894000      1.660700
H       -3.565700      0.000000      1.219100
H       -2.100800      0.894000      1.660600

22
ax-a wB97X-D/6-31G*
H        2.983300      0.551000     -1.300900
C        2.341300      0.396800     -0.426000
C        0.266200      1.198400      0.772400
C        0.845400     -1.257000      0.766300
C       -0.296000     -0.230000      0.817900
C        1.792600     -1.033300     -0.417900
C        1.207500      1.426400     -0.413000
H        0.820000      1.360700      1.709000
H        1.416100     -1.157900      1.700400
H        1.260400     -1.224400     -1.358600
H        0.636700      1.351400     -1.346900
H        2.974300      0.544800      0.461200
H       -0.546700      1.933200      0.765900
H        0.435900     -2.272900      0.749700
H       -0.851900     -0.368900      1.753000
H        2.615100     -1.756000     -0.368800
H        1.616500      2.442300     -0.367700
S       -1.485600     -0.598900     -0.535100
C       -2.849100      0.502900     -0.075100
H       -3.157100      0.333800      0.961300
H       -3.689500      0.264600     -0.731400
H       -2.590400      1.556100     -0.212400

22
ax-g wB97X-D/6-31G*
H        2.754700      0.939200     -1.227300
C        2.208600      0.392500     -0.450100
C        0.434500      0.613900      1.359400
C        0.666000     -1.537400      0.024600
C       -0.280400     -0.650700      0.850200
C        1.424600     -0.771800     -1.059900
C        1.279200      1.345500      0.305800
H        1.109800      0.290600      2.164500
H        1.401900     -1.969600      0.719800
H        0.718900     -0.394600     -1.811600
H        0.635300      1.856800     -0.416900
H        2.962000     -0.009500      0.242700
H       -0.289800      1.296500      1.817500
H        0.105200     -2.372500     -0.406000
H       -0.587000     -1.227900      1.730100
H        2.103300     -1.453400     -1.585200
H        1.864000      2.128100      0.803200
S       -1.930400     -0.389300      0.069200
C       -1.805300      1.097700     -0.962300
H       -1.579900      1.987300     -0.369300
H       -2.797100      1.224800     -1.404400
H       -1.078200      0.994300     -1.770700

22
eq-a M06-2X/6-31G*
H       -0.416600      1.958300     -0.099900
C        0.246200      1.124800     -0.357200
C        2.619000      0.270500     -0.223900
C        0.677200     -1.339200     -0.062500
C        2.108200     -1.034400      0.390700
C       -0.263100     -0.175900      0.266900
C        1.676200      1.430500      0.101900
H        2.682400      0.154200     -1.314600
H        0.665300     -1.502800     -1.149300
H        2.128900     -0.950300      1.486000
H       -0.306100     -0.058200      1.359400
H        1.678900      1.604300      1.187000
H        0.220600      1.017500     -1.450000
H        3.631400      0.489000      0.132500
H        0.310500     -2.258400      0.406400
H        2.767100     -1.867900      0.124900
H        2.028100      2.355800     -0.367100
S       -1.939300     -0.636200     -0.295900
C       -2.899300      0.751800      0.368500
H       -2.698500      0.885600      1.435100
H       -3.954000      0.500700      0.242000
H       -2.696600      1.683100     -0.164100

22
eq-g M06-2X/6-31G*
H        0.086800      2.128700     -0.509300
C       -0.352600      1.256400     -0.014800
C       -2.496900      0.026600      0.510800
C       -0.373600     -1.267100      0.052000
C       -1.901300     -1.255200     -0.075300
C        0.238600     -0.026700     -0.604000
C       -1.880000      1.264200     -0.144400
H       -2.298100      0.054800      1.591300
H       -0.106200     -1.280600      1.117700
H       -2.173600     -1.326400     -1.137500
H        0.001500     -0.053200     -1.676800
H       -2.150700      1.281900     -1.209200
H       -0.087800      1.318700      1.049800
H       -3.585300      0.032400      0.387900
H        0.048800     -2.170800     -0.398500
H       -2.324200     -2.136500      0.419000
H       -2.287700      2.178300      0.300800
S        2.068400     -0.043300     -0.611600
C        2.449800      0.068300      1.159200
H        2.113400      1.013700      1.589800
H        3.537600      0.020300      1.239500
H        2.026500     -0.767600      1.720300

22
ax-a M06-2X/6-31G*
H        2.959500      0.568900     -1.308200
C        2.320200      0.407600     -0.433600
C        0.255900      1.194300      0.784000
C        0.853000     -1.254400      0.771200
C       -0.294200     -0.236900      0.828700
C        1.778100     -1.024200     -0.428000
C        1.179500      1.428300     -0.413400
H        0.822300      1.356500      1.712900
H        1.436700     -1.145300      1.695900
H        1.227600     -1.208500     -1.359300
H        0.597900      1.341700     -1.339300
H        2.952100      0.555500      0.454000
H       -0.563400      1.921600      0.790600
H        0.449300     -2.272300      0.763500
H       -0.855200     -0.383300      1.759600
H        2.602600     -1.744700     -0.398900
H        1.579300      2.447500     -0.377300
S       -1.467300     -0.608900     -0.533600
C       -2.822900      0.507400     -0.083400
H       -3.114600      0.361200      0.960400
H       -3.671900      0.255500     -0.721600
H       -2.562700      1.555200     -0.248700

22
ax-g M06-2X/6-31G*
H        2.729100      0.949700     -1.245800
C        2.189100      0.409000     -0.461100
C        0.411100      0.635200      1.341500
C        0.700900     -1.538500      0.063300
C       -0.270100     -0.655500      0.858700
C        1.414700     -0.772200     -1.048200
C        1.246200      1.361700      0.276900
H        1.089700      0.343400      2.155600
H        1.457700     -1.920500      0.765100
H        0.675600     -0.411200     -1.776700
H        0.598300      1.849800     -0.457400
H        2.945000      0.025300      0.238700
H       -0.330600      1.309700      1.783900
H        0.164900     -2.404600     -0.335800
H       -0.581500     -1.214600      1.747900
H        2.090000     -1.442800     -1.590300
H        1.817600      2.160800      0.762400
S       -1.896600     -0.441100      0.015900
C       -1.820800      1.134600     -0.880100
H       -1.600800      1.970400     -0.212700
H       -2.825200      1.277300     -1.285600
H       -1.110900      1.119900     -1.709400

22
eq-a wB97X-V/6-31G*
H       -0.101386      1.886896     -0.491947
C        0.353454      0.991240     -0.047925
C        0.783382     -0.236135      2.124670
C        0.347101     -1.533854     -0.008673
C        0.180847     -1.509133      1.517201
C       -0.262531     -0.278632     -0.650767
C        0.179591      1.016608      1.477869
H        1.872688     -0.237604      1.961920
H        1.418573     -1.576421     -0.260485
H       -0.891228     -1.557776      1.765357
H       -1.347314     -0.279620     -0.457246
H       -0.893463      1.070252      1.721722
H        1.423972      1.014290     -0.302639
H        0.624059     -0.220040      3.211434
H       -0.119328     -2.432763     -0.432823
H        0.647299     -2.401652      1.955725
H        0.642535      1.923223      1.890689
S       -0.030571     -0.403161     -2.455587
C       -1.047805      0.982593     -3.023886
H       -2.067458      0.909396     -2.627995
H       -1.095195      0.920805     -4.115719
H       -0.617224      1.951486     -2.750896

22
eq-g wB97X-V/6-31G*
H       -0.676910      2.155873     -0.489850
C       -0.196113      1.266465     -0.062712
C        0.307298      0.000002      2.074333
C       -0.196086     -1.266425     -0.062736
C       -0.316747     -1.263561      1.468705
C       -0.821947      0.000019     -0.664243
C       -0.316769      1.263566      1.468730
H        1.390844      0.000013      1.875172
H        0.869527     -1.311547     -0.336237
H       -1.381251     -1.311944      1.747781
H       -1.895636      0.000005     -0.418913
H       -1.381274      1.311924      1.747808
H        0.869497      1.311619     -0.336219
H        0.185450     -0.000010      3.166002
H       -0.676859     -2.155837     -0.489896
H        0.159196     -2.163113      1.882300
H        0.159158      2.163118      1.882342
S       -0.843434      0.000036     -2.490496
C        0.920970     -0.000039     -2.902666
H        1.430152      0.895433     -2.531699
H        0.980875     -0.000008     -3.995752
H        1.430061     -0.895586     -2.531754

22
ax-a wB97X-V/6-31G*
H        1.630525     -0.219176      2.635449
C        0.710003     -0.233641      2.036168
C       -0.627673      1.000213      0.277610
C       -0.609011     -1.526095      0.306682
C       -0.724919     -0.273513     -0.579756
C        0.649841     -1.509581      1.185664
C        0.629044      1.021377      1.156695
H       -1.521669      1.033108      0.921680
H       -1.497709     -1.554660      0.956593
H        1.546505     -1.569154      0.551159
H        1.519414      1.074785      0.514023
H       -0.132070     -0.233695      2.747290
H       -0.670063      1.895999     -0.356641
H       -0.637538     -2.429134     -0.317065
H       -1.697240     -0.292871     -1.092428
H        0.659010     -2.399109      1.830214
H        0.627796      1.925433      1.780882
S        0.547816     -0.366211     -1.894068
C       -0.021843      0.963126     -2.982029
H       -1.070628      0.816671     -3.266020
H        0.591860      0.925323     -3.887611
H        0.098547      1.950805     -2.524493

22
ax-g wB97X-V/6-31G*
H        1.255876     -0.079506      2.421883
C        0.342202     -0.058610      1.812310
C       -0.873935      1.204922     -0.035589
C       -1.083089     -1.324388      0.168908
C       -1.164432     -0.113980     -0.779297
C        0.202421     -1.352493      1.001241
C        0.354761      1.167139      0.890108
H       -1.757440      1.416243      0.587573
H       -1.941652     -1.264817      0.858645
H        1.072605     -1.477351      0.339207
H        1.281805      1.158769      0.303893
H       -0.505035      0.016959      2.512764
H       -0.795501      2.032189     -0.753797
H       -1.198234     -2.249987     -0.408144
H       -2.196819     -0.056598     -1.150666
H        0.191231     -2.223488      1.670436
H        0.376392      2.089654      1.486812
S       -0.271462     -0.359929     -2.367036
C        1.410800      0.274137     -2.143960
H        1.418982      1.343216     -1.909172
H        1.899132      0.136369     -3.114808
H        1.981391     -0.278451     -1.391313

22
eq-a MP2/6-31G*
H       -0.398600      1.966900     -0.141000
C        0.260700      1.124100     -0.378400
C        2.623000      0.256700     -0.206500
C        0.668200     -1.336600     -0.056900
C        2.094700     -1.038500      0.408700
C       -0.266600     -0.165300      0.249400
C        1.684900      1.424300      0.095100
H        2.706100      0.132500     -1.294700
H        0.667700     -1.516500     -1.140800
H        2.106100     -0.950400      1.503700
H       -0.320800     -0.040000      1.340800
H        1.677000      1.613000      1.177500
H        0.248800      1.007500     -1.470000
H        3.632100      0.471100      0.165200
H        0.290900     -2.248500      0.419700
H        2.750900     -1.879600      0.154800
H        2.049500      2.342700     -0.380600
S       -1.937300     -0.612200     -0.325700
C       -2.904100      0.724400      0.417000
H       -2.730300      0.779400      1.494800
H       -3.957500      0.490000      0.249200
H       -2.690400      1.693100     -0.038000

22
eq-g MP2/6-31G*
H       -0.064100     -2.149000     -0.460500
C        0.363900     -1.261600      0.019000
C        2.495800      0.000000      0.510700
C        0.363900      1.261600      0.019000
C        1.889500      1.258700     -0.108300
C       -0.238400     -0.000000     -0.600100
C        1.889500     -1.258700     -0.108300
H        2.303100      0.000000      1.592400
H        0.096300      1.310100      1.082600
H        2.163100      1.306900     -1.171200
H        0.000900     -0.000000     -1.673400
H        2.163100     -1.306900     -1.171200
H        0.096300     -1.310100      1.082600
H        3.585100      0.000000      0.384700
H       -0.064100      2.149000     -0.460500
H        2.304900      2.157300      0.363600
H        2.304900     -2.157300      0.363600
S       -2.064000     -0.000000     -0.612200
C       -2.456400      0.000000      1.154600
H       -2.083000     -0.892700      1.659300
H       -3.546500     -0.000000      1.224400
H       -2.083000      0.892700      1.659300

22
ax-a MP2/6-31G*
H        2.995400      0.502200     -1.285700
C        2.341700      0.366600     -0.415700
C        0.274500      1.212800      0.755700
C        0.822300     -1.243000      0.787500
C       -0.304800     -0.204700      0.809000
C        1.770700     -1.051600     -0.397100
C        1.225200      1.410900     -0.424400
H        0.823500      1.380900      1.693800
H        1.393000     -1.131900      1.720100
H        1.237200     -1.243900     -1.336200
H        0.660800      1.333400     -1.360900
H        2.968300      0.513500      0.475400
H       -0.529400      1.957600      0.730800
H        0.398700     -2.253600      0.790100
H       -0.880400     -0.329400      1.735900
H        2.581400     -1.787900     -0.340600
H        1.649200      2.421700     -0.389800
S       -1.462800     -0.565800     -0.559500
C       -2.861600      0.460200     -0.049100
H       -3.182800      0.208200      0.965000
H       -3.684100      0.248400     -0.735600
H       -2.633300      1.526400     -0.104900

22
ax-g MP2/6-31G*
H        2.752100      0.939300     -1.223100
C        2.201100      0.393500     -0.447800
C        0.427300      0.615100      1.353000
C        0.671100     -1.534200      0.030700
C       -0.280200     -0.650800      0.847200
C        1.418300     -0.768300     -1.057200
C        1.268600      1.345900      0.300100
H        1.104100      0.296000      2.158300
H        1.411800     -1.955700      0.726900
H        0.706800     -0.390800     -1.802100
H        0.626500      1.851400     -0.425800
H        2.950800     -0.008200      0.248100
H       -0.300100      1.294500      1.812500
H        0.114600     -2.376900     -0.392300
H       -0.584800     -1.225900      1.731200
H        2.095400     -1.447400     -1.588900
H        1.849900      2.132700      0.796300
S       -1.919000     -0.399100      0.057900
C       -1.800800      1.104500     -0.942300
H       -1.573500      1.982700     -0.336600
H       -2.796900      1.240200     -1.371600
H       -1.085600      1.019300     -1.761200

22
eq-a HF/6-311+G**
H       -0.363500      1.974200     -0.132600
C        0.279900      1.135200     -0.378900
C        2.642400      0.246300     -0.192700
C        0.667100     -1.337300     -0.055300
C        2.098300     -1.050300      0.409500
C       -0.263900     -0.156000      0.240400
C        1.708600      1.423000      0.095100
H        2.747300      0.126500     -1.270600
H        0.666100     -1.531700     -1.126900
H        2.114700     -0.977300      1.496600
H       -0.333000     -0.034300      1.318800
H        1.701700      1.625000      1.166100
H        0.266200      1.035600     -1.462200
H        3.636500      0.451400      0.196200
H        0.288900     -2.232600      0.427800
H        2.740300     -1.886700      0.145900
H        2.078100      2.324300     -0.387200
S       -1.941600     -0.587500     -0.344200
C       -2.954600      0.691500      0.440500
H       -2.806700      0.696100      1.513800
H       -3.987400      0.440500      0.233800
H       -2.750200      1.674100      0.036400

22
eq-g HF/6-311+G**
H       -0.466800      0.002400      2.143000
C        0.050300     -0.373000      1.266000
C        0.706500     -2.468400      0.000000
C        0.050300     -0.373000     -1.266000
C        0.050300     -1.905900     -1.262200
C       -0.608700      0.184500      0.000000
C        0.050300     -1.905900      1.262200
H        1.765800     -2.212100      0.000000
H        1.077900     -0.020300     -1.328300
H       -0.976500     -2.265100     -1.324900
H       -1.652000     -0.122700      0.000000
H       -0.976500     -2.265100      1.324900
H        1.077900     -0.020300      1.328300
H        0.649500     -3.553800      0.000000
H       -0.466800      0.002400     -2.143000
H        0.561300     -2.273100     -2.148500
H        0.561300     -2.273100      2.148500
S       -0.773300      2.006200      0.000000
C        0.935100      2.610200      0.000000
H        1.472000      2.300000      0.886500
H        0.867300      3.691000      0.000000
H        1.472000      2.300000     -0.886500

22
ax-a HF/6-311+G**
H        3.042700      0.461600     -1.254900
C        2.386100      0.340200     -0.397400
C        0.299300      1.221500      0.732500
C        0.808000     -1.249900      0.775100
C       -0.302900     -0.189800      0.789700
C        1.792600     -1.070500     -0.384400
C        1.288000      1.406100     -0.421600
H        0.818300      1.391500      1.676500
H        1.352600     -1.162100      1.714700
H        1.288100     -1.260400     -1.329200
H        0.754300      1.353600     -1.366700
H        3.004000      0.477900      0.490200
H       -0.485800      1.969100      0.678400
H        0.371700     -2.243300      0.756500
H       -0.866700     -0.297800      1.710300
H        2.584700     -1.810200     -0.301500
H        1.728400      2.398300     -0.363600
S       -1.500200     -0.539300     -0.558600
C       -2.922800      0.448900     -0.034000
H       -3.237800      0.172000      0.965100
H       -3.726900      0.230200     -0.725400
H       -2.713700      1.510000     -0.072100

22
ax-g HF/6-311+G**
H       -2.768100     -0.926400     -1.228500
C       -2.228200     -0.388700     -0.453300
C       -0.459100     -0.622600      1.356200
C       -0.658900      1.528000      0.015300
C        0.271600      0.632800      0.849500
C       -1.445700      0.777300     -1.059600
C       -1.301000     -1.346600      0.297400
H       -1.130600     -0.294900      2.149500
H       -1.373500      1.979600      0.704900
H       -0.770300      0.408200     -1.828000
H       -0.660900     -1.851400     -0.418500
H       -2.978100      0.003700      0.233400
H        0.247800     -1.305500      1.816200
H       -0.089200      2.340500     -0.421400
H        0.567000      1.205700      1.722100
H       -2.124800      1.466300     -1.555100
H       -1.883900     -2.123800      0.785100
S        1.939800      0.366200      0.117500
C        1.864400     -1.044100     -1.018500
H        1.626200     -1.964200     -0.502900
H        2.865900     -1.128500     -1.422600
H        1.176400     -0.884700     -1.836500

22
eq-a B3LYP/6-311+G**
H       -0.373000      1.980200     -0.128400
C        0.277800      1.136800     -0.376800
C        2.650900      0.250100     -0.198500
C        0.672000     -1.342300     -0.050300
C        2.110100     -1.051200      0.408900
C       -0.260500     -0.158500      0.246300
C        1.713500      1.429900      0.091100
H        2.751600      0.127700     -1.284700
H        0.667400     -1.538200     -1.130100
H        2.130900     -0.975800      1.503800
H       -0.334600     -0.035700      1.333700
H        1.711000      1.635300      1.169600
H        0.258300      1.033300     -1.468100
H        3.654500      0.458800      0.186200
H        0.292300     -2.244900      0.436800
H        2.757300     -1.893500      0.144200
H        2.081600      2.338600     -0.396200
S       -1.955300     -0.602200     -0.341700
C       -2.957500      0.711800      0.435700
H       -2.819900      0.718000      1.518900
H       -3.999600      0.475400      0.217200
H       -2.730300      1.696300      0.025100

22
eq-g B3LYP/6-311+G**
H       -0.041700     -2.152800     -0.479500
C        0.376500     -1.270200      0.011900
C        2.522100      0.000000      0.514800
C        0.376500      1.270200      0.011900
C        1.911100      1.266400     -0.099600
C       -0.231000     -0.000000     -0.600600
C        1.911100     -1.266400     -0.099600
H        2.341800      0.000000      1.597900
H        0.097700      1.333600      1.070600
H        2.195800      1.328600     -1.158000
H       -0.015000     -0.000000     -1.676000
H        2.195800     -1.328600     -1.158000
H        0.097700     -1.333600      1.070600
H        3.608600      0.000000      0.380500
H       -0.041700      2.152800     -0.479500
H        2.318400      2.160400      0.383600
H        2.318400     -2.160400      0.383600
S       -2.080000     -0.000000     -0.616000
C       -2.514400      0.000000      1.159400
H       -2.151300     -0.894100      1.667200
H       -3.604500      0.000000      1.195900
H       -2.151300      0.894200      1.667200

22
ax-a B3LYP/6-311+G**
H        3.041600      0.475100     -1.273200
C        2.384400      0.350800     -0.406500
C        0.294100      1.226000      0.739100
C        0.818300     -1.252000      0.783900
C       -0.297800     -0.192900      0.803100
C        1.799400     -1.068800     -0.384200
C        1.275500      1.412800     -0.426500
H        0.821200      1.404800      1.686900
H        1.370900     -1.161600      1.728400
H        1.285100     -1.266000     -1.331800
H        0.726500      1.346500     -1.372000
H        3.011100      0.496700      0.483600
H       -0.503800      1.972800      0.690100
H        0.381100     -2.254200      0.769500
H       -0.874600     -0.306100      1.726000
H        2.601900     -1.809400     -0.306500
H        1.710300      2.416600     -0.382900
S       -1.500500     -0.554600     -0.566000
C       -2.921900      0.458200     -0.031700
H       -3.246900      0.176100      0.972000
H       -3.731400      0.252500     -0.733200
H       -2.697100      1.525200     -0.063400

22
ax-g B3LYP/6-311+G**
H       -2.787100     -0.916500     -1.230200
C       -2.236700     -0.374200     -0.454700
C       -0.481200     -0.608300      1.376900
C       -0.633900      1.533900     -0.004400
C        0.272300      0.632600      0.857500
C       -1.435300      0.778900     -1.073200
C       -1.322500     -1.337300      0.314800
H       -1.161800     -0.260900      2.166300
H       -1.347000      2.021800      0.675500
H       -0.760400      0.388100     -1.842800
H       -0.673000     -1.856400     -0.395700
H       -2.989000      0.039000      0.230400
H        0.220000     -1.296400      1.856700
H       -0.036600      2.329800     -0.455300
H        0.580000      1.218100      1.729800
H       -2.108000      1.476300     -1.582900
H       -1.919800     -2.113200      0.805000
S        1.965900      0.323800      0.153400
C        1.833900     -1.017700     -1.083000
H        1.539100     -1.963800     -0.629500
H        2.844600     -1.127300     -1.480500
H        1.164500     -0.766800     -1.905000

22
eq-a B3LYP-D3/6-311+G**
H       -0.392000      1.967100     -0.134200
C        0.266300      1.129200     -0.379700
C        2.642700      0.260300     -0.203700
C        0.679300     -1.345200     -0.055400
C        2.112700     -1.042500      0.409800
C       -0.260500     -0.168900      0.246700
C        1.698000      1.432600      0.091800
H        2.732700      0.136200     -1.290600
H        0.680800     -1.531500     -1.136800
H        2.125600     -0.958000      1.504200
H       -0.325300     -0.044200      1.334900
H        1.690700      1.628100      1.172000
H        0.250600      1.020600     -1.470600
H        3.647700      0.476100      0.172700
H        0.306300     -2.254200      0.425000
H        2.768000     -1.880800      0.153300
H        2.059900      2.347200     -0.388700
S       -1.957700     -0.617400     -0.327800
C       -2.933200      0.733300      0.422300
H       -2.757600      0.784300      1.499300
H       -3.983800      0.496400      0.249400
H       -2.712400      1.698500     -0.035600

22
eq-g B3LYP-D3/6-311+G**
H       -0.050600     -2.153400     -0.469600
C        0.372000     -1.268300      0.013000
C        2.514100      0.000000      0.515200
C        0.372000      1.268300      0.013000
C        1.905500      1.265000     -0.104100
C       -0.233400     -0.000000     -0.605200
C        1.905500     -1.265000     -0.104100
H        2.322600      0.000000      1.596300
H        0.098000      1.319700      1.073400
H        2.185300      1.318600     -1.164200
H       -0.010300     -0.000000     -1.679000
H        2.185300     -1.318600     -1.164200
H        0.098000     -1.319700      1.073400
H        3.601500      0.000000      0.389100
H       -0.050600      2.153400     -0.469600
H        2.315500      2.161000      0.372900
H        2.315500     -2.161000      0.372900
S       -2.081300     -0.000000     -0.616200
C       -2.487200      0.000000      1.166700
H       -2.112100     -0.893800      1.667000
H       -3.576400      0.000000      1.226800
H       -2.112100      0.893800      1.667000

22
ax-a B3LYP-D3/6-311+G**
H        3.008400      0.525600     -1.290700
C        2.360500      0.383000     -0.420000
C        0.275900      1.211100      0.760100
C        0.841500     -1.254900      0.779100
C       -0.293900     -0.217000      0.814500
C        1.801900     -1.047100     -0.402400
C        1.230800      1.422700     -0.422500
H        0.820900      1.381300      1.699000
H        1.405100     -1.152700      1.715600
H        1.275000     -1.242800     -1.343100
H        0.665400      1.341700     -1.357000
H        2.989200      0.534500      0.467900
H       -0.532600      1.947200      0.738800
H        0.425500     -2.266300      0.768800
H       -0.864800     -0.347100      1.739100
H        2.617800     -1.774400     -0.343200
H        1.644600      2.435400     -0.385900
S       -1.494000     -0.584600     -0.554800
C       -2.884600      0.485600     -0.049700
H       -3.190700      0.265100      0.975600
H       -3.715200      0.261800     -0.720300
H       -2.637000      1.544300     -0.142000

22
ax-g B3LYP-D3/6-311+G**
H        2.746600      0.963900     -1.230100
C        2.210900      0.403700     -0.457100
C        0.451400      0.590500      1.379000
C        0.670000     -1.541900      0.000100
C       -0.268800     -0.665400      0.849500
C        1.423200     -0.756700     -1.079300
C        1.285400      1.343500      0.327300
H        1.133500      0.252000      2.170400
H        1.408800     -1.988100      0.681500
H        0.712800     -0.370900     -1.819000
H        0.632900      1.864100     -0.377000
H        2.973100     -0.005900      0.219100
H       -0.267700      1.261500      1.857100
H        0.104800     -2.367100     -0.439100
H       -0.582500     -1.255900      1.715700
H        2.098200     -1.427700     -1.619700
H        1.872900      2.119100      0.829600
S       -1.940200     -0.384300      0.080300
C       -1.819600      1.107200     -0.970600
H       -1.580700      1.995500     -0.385600
H       -2.817800      1.232000     -1.394300
H       -1.107000      0.990500     -1.786900

22
eq-a wB97X-D/6-311+G**
H       -0.399300      1.963400     -0.113600
C        0.257400      1.126800     -0.368200
C        2.627200      0.262700     -0.209400
C        0.674600     -1.339800     -0.058800
C        2.104200     -1.038900      0.399300
C       -0.263300     -0.170700      0.252700
C        1.685700      1.428200      0.095700
H        2.711500      0.143700     -1.297200
H        0.670000     -1.520300     -1.141500
H        2.122700     -0.959300      1.493800
H       -0.320000     -0.051200      1.342300
H        1.683800      1.618400      1.176800
H        0.235700      1.023800     -1.459900
H        3.633000      0.478500      0.163300
H        0.304800     -2.251100      0.419200
H        2.759100     -1.874400      0.134900
H        2.044100      2.344600     -0.382600
S       -1.943500     -0.620300     -0.314400
C       -2.911900      0.734400      0.399500
H       -2.727600      0.817100      1.472800
H       -3.963000      0.488500      0.244500
H       -2.701900      1.687400     -0.087600

22
eq-g wB97X-D/6-311+G**
H        0.056900      2.149100     -0.465400
C       -0.367000      1.263800      0.015500
C       -2.502000     -0.000000      0.510300
C       -0.367000     -1.263800      0.015500
C       -1.894200     -1.260800     -0.105600
C        0.237700      0.000000     -0.600900
C       -1.894200      1.260800     -0.105600
H       -2.313000     -0.000000      1.591700
H       -0.096800     -1.314200      1.077500
H       -2.171500     -1.314400     -1.166200
H        0.010000      0.000000     -1.674100
H       -2.171500      1.314400     -1.166200
H       -0.096800      1.314100      1.077500
H       -3.588300     -0.000000      0.380700
H        0.056900     -2.149100     -0.465500
H       -2.305400     -2.155600      0.371100
H       -2.305400      2.155600      0.371100
S        2.068300      0.000000     -0.611600
C        2.468100     -0.000000      1.156900
H        2.093200      0.893800      1.657100
H        3.556900     -0.000000      1.221300
H        2.093200     -0.893800      1.657100

22
ax-a wB97X-D/6-311+G**
H        2.981200      0.551400     -1.296600
C        2.339800      0.397300     -0.423800
C        0.264200      1.196800      0.770400
C        0.844200     -1.256500      0.765000
C       -0.294800     -0.230500      0.815800
C        1.792700     -1.031700     -0.416100
C        1.206400      1.425100     -0.412200
H        0.814800      1.361200      1.706600
H        1.412100     -1.160800      1.699300
H        1.262400     -1.222200     -1.356000
H        0.637800      1.348400     -1.345500
H        2.971500      0.546000      0.462300
H       -0.548500      1.928600      0.762200
H        0.434200     -2.270100      0.745500
H       -0.853900     -0.370600      1.746100
H        2.613900     -1.752900     -0.366800
H        1.613500      2.439600     -0.367800
S       -1.485900     -0.598900     -0.536000
C       -2.844500      0.504600     -0.072300
H       -3.144500      0.335200      0.964300
H       -3.685800      0.264100     -0.723100
H       -2.583600      1.554300     -0.215000

22
ax-g wB97X-D/6-311+G**
H        2.754600      0.933000     -1.223600
C        2.207700      0.389000     -0.447800
C        0.433400      0.615600      1.357700
C        0.661300     -1.536000      0.025200
C       -0.280400     -0.647200      0.849700
C        1.424500     -0.774200     -1.056700
C        1.279700      1.343200      0.305000
H        1.104900      0.294900      2.164900
H        1.393200     -1.973000      0.719200
H        0.724100     -0.398300     -1.811500
H        0.638200      1.853200     -0.417700
H        2.959200     -0.012200      0.245100
H       -0.290600      1.298100      1.811600
H        0.097200     -2.366100     -0.405900
H       -0.590300     -1.222000      1.727500
H        2.102500     -1.456900     -1.577300
H        1.864100      2.124600      0.800400
S       -1.931300     -0.383700      0.073400
C       -1.797600      1.091600     -0.971600
H       -1.572700      1.983000     -0.385200
H       -2.786500      1.214700     -1.416400
H       -1.068900      0.974200     -1.773500

22
eq-a M06-2X/6-311+G**
H       -0.416300      1.954900     -0.095100
C        0.244300      1.124000     -0.355300
C        2.617500      0.271200     -0.225100
C        0.677200     -1.339200     -0.062100
C        2.108300     -1.033700      0.389700
C       -0.262100     -0.176900      0.267700
C        1.674700      1.430500      0.101700
H        2.680600      0.155400     -1.313700
H        0.664100     -1.503700     -1.146600
H        2.130900     -0.950800      1.482900
H       -0.312300     -0.062800      1.357700
H        1.679500      1.605300      1.184500
H        0.217100      1.017900     -1.446100
H        3.627600      0.489900      0.131100
H        0.312300     -2.255800      0.408100
H        2.765400     -1.865000      0.121700
H        2.024200      2.353100     -0.368900
S       -1.939000     -0.636200     -0.295500
C       -2.896100      0.753500      0.367600
H       -2.679000      0.893500      1.427700
H       -3.948500      0.494300      0.258100
H       -2.704100      1.676400     -0.178000

22
eq-g M06-2X/6-311+G**
H        0.090100      2.120000     -0.524400
C       -0.349700      1.254700     -0.022800
C       -2.496000      0.033200      0.510500
C       -0.376200     -1.268200      0.060100
C       -1.903600     -1.253500     -0.067100
C        0.237600     -0.033200     -0.602500
C       -1.876800      1.264900     -0.152700
H       -2.298200      0.068000      1.588900
H       -0.109300     -1.277500      1.123500
H       -2.176200     -1.331800     -1.126500
H        0.006200     -0.066200     -1.673800
H       -2.147400      1.277100     -1.215400
H       -0.085700      1.324400      1.039100
H       -3.582000      0.040500      0.386600
H        0.042500     -2.172600     -0.386800
H       -2.326700     -2.128300      0.433500
H       -2.280900      2.180500      0.287100
S        2.067100     -0.053900     -0.610000
C        2.450400      0.085000      1.157600
H        2.124700      1.040600      1.566700
H        3.535600      0.026700      1.235400
H        2.019500     -0.736900      1.728600

22
ax-a M06-2X/6-311+G**
H        2.946300      0.583400     -1.312600
C        2.314100      0.416900     -0.436600
C        0.251500      1.188400      0.791200
C        0.858100     -1.257500      0.765700
C       -0.291100     -0.244500      0.831500
C        1.779200     -1.017300     -0.434400
C        1.168300      1.431500     -0.409100
H        0.820400      1.348200      1.716400
H        1.441800     -1.153600      1.688400
H        1.228200     -1.200000     -1.363100
H        0.584800      1.343700     -1.331300
H        2.948200      0.565300      0.446700
H       -0.569300      1.910000      0.805200
H        0.457300     -2.274100      0.751100
H       -0.851100     -0.398100      1.758500
H        2.605900     -1.731900     -0.409500
H        1.562600      2.450200     -0.371200
S       -1.468100     -0.616500     -0.528000
C       -2.811100      0.518300     -0.090300
H       -3.084300      0.399300      0.959500
H       -3.667800      0.250800     -0.707800
H       -2.546400      1.556200     -0.290800

22
ax-g M06-2X/6-311+G**
H        2.728000      0.946900     -1.244300
C        2.189800      0.408700     -0.459700
C        0.408900      0.639200      1.339000
C        0.700900     -1.538000      0.066000
C       -0.268300     -0.652800      0.858800
C        1.417700     -0.774500     -1.045200
C        1.245100      1.362600      0.273600
H        1.083900      0.352500      2.155100
H        1.454300     -1.921500      0.767400
H        0.683000     -0.417700     -1.776700
H        0.600000      1.847800     -0.461300
H        2.944200      0.028800      0.240500
H       -0.334000      1.312500      1.775200
H        0.163100     -2.400000     -0.333300
H       -0.582600     -1.208500      1.746100
H        2.094300     -1.445500     -1.580300
H        1.815100      2.160800      0.757300
S       -1.895900     -0.441200      0.017100
C       -1.822400      1.131300     -0.883400
H       -1.607100      1.965700     -0.216800
H       -2.825500      1.266500     -1.288600
H       -1.112400      1.110900     -1.709000

22
eq-a wB97X-V/6-311+G**
H       -0.098513      1.885157     -0.490496
C        0.355078      0.990876     -0.047290
C        0.780905     -0.236154      2.123671
C        0.346573     -1.531616     -0.009315
C        0.179618     -1.507236      1.515008
C       -0.258703     -0.276997     -0.650880
C        0.180858      1.016391      1.476946
H        1.869304     -0.238553      1.964283
H        1.416640     -1.577029     -0.260657
H       -0.891179     -1.556427      1.762318
H       -1.343495     -0.278720     -0.466944
H       -0.890653      1.073062      1.720500
H        1.424396      1.013777     -0.301334
H        0.619470     -0.220511      3.208355
H       -0.121101     -2.427778     -0.433403
H        0.644789     -2.398686      1.952589
H        0.645052      1.920582      1.888912
S       -0.023740     -0.397661     -2.455310
C       -1.049637      0.981772     -3.019602
H       -2.064628      0.899275     -2.618984
H       -1.099949      0.916590     -4.109194
H       -0.621086      1.949887     -2.749173

22
eq-g wB97X-V/6-311+G**
H       -0.679716      2.152517     -0.488195
C       -0.197317      1.265444     -0.062437
C        0.307420     -0.000016      2.072311
C       -0.197368     -1.265513     -0.062402
C       -0.315771     -1.262470      1.467691
C       -0.820393     -0.000030     -0.663401
C       -0.315712      1.262450      1.467656
H        1.389681     -0.000046      1.873770
H        0.866273     -1.312892     -0.336848
H       -1.378418     -1.312088      1.748070
H       -1.893988     -0.000006     -0.424986
H       -1.378354      1.312131      1.748042
H        0.866326      1.312767     -0.336886
H        0.186114      0.000004      3.162274
H       -0.679804     -2.152577     -0.488136
H        0.160440     -2.160392      1.879757
H        0.160548      2.160359      1.879691
S       -0.840155     -0.000059     -2.488529
C        0.923252      0.000088     -2.899190
H        1.428156      0.895772     -2.529041
H        0.980401     -0.000130     -3.990533
H        1.428386     -0.895317     -2.528679

22
ax-a wB97X-V/6-311+G**
H        1.628762     -0.218123      2.631048
C        0.708935     -0.232824      2.034031
C       -0.627908      0.999126      0.276612
C       -0.608895     -1.525308      0.306243
C       -0.724675     -0.273970     -0.577710
C        0.648487     -1.507697      1.184760
C        0.627429      1.020637      1.155133
H       -1.521076      1.033872      0.919334
H       -1.497170     -1.556397      0.954155
H        1.543312     -1.566123      0.550257
H        1.516245      1.072646      0.512737
H       -0.130929     -0.232672      2.745674
H       -0.669785      1.892284     -0.357920
H       -0.635114     -2.425876     -0.318043
H       -1.692351     -0.294105     -1.094648
H        0.659023     -2.395815      1.828094
H        0.626999      1.923646      1.777599
S        0.548173     -0.365368     -1.892237
C       -0.021987      0.964380     -2.977294
H       -1.071093      0.818540     -3.252677
H        0.585912      0.920032     -3.884194
H        0.107707      1.949113     -2.520954

22
ax-g wB97X-V/6-311+G**
H        1.253589     -0.079565      2.420199
C        0.341375     -0.058521      1.811684
C       -0.871775      1.203859     -0.036067
C       -1.081688     -1.324176      0.168942
C       -1.162617     -0.114205     -0.776041
C        0.201073     -1.351877      1.002793
C        0.355181      1.165065      0.889269
H       -1.754531      1.419129      0.584326
H       -1.940804     -1.268154      0.856158
H        1.071025     -1.478760      0.343480
H        1.280751      1.154701      0.303972
H       -0.504425      0.018214      2.511598
H       -0.791349      2.027686     -0.755258
H       -1.193795     -2.246908     -0.409878
H       -2.191835     -0.057045     -1.150558
H        0.188110     -2.220736      1.671768
H        0.378318      2.086544      1.484249
S       -0.270968     -0.358998     -2.364159
C        1.409614      0.277010     -2.142284
H        1.413516      1.344390     -1.909046
H        1.893099      0.138823     -3.113381
H        1.978137     -0.276477     -1.391768

22
eq-a MP2/6-311+G**
H       -0.413900      1.958700     -0.130000
C        0.248800      1.120800     -0.373400
C        2.618200      0.264800     -0.214600
C        0.671400     -1.340200     -0.060600
C        2.099000     -1.035000      0.405400
C       -0.269100     -0.173900      0.254400
C        1.675000      1.429000      0.097600
H        2.689100      0.141600     -1.304200
H        0.671400     -1.512700     -1.146200
H        2.108900     -0.942600      1.500300
H       -0.318800     -0.054200      1.347300
H        1.668900      1.609000      1.181900
H        0.235200      1.004000     -1.465800
H        3.628700      0.483300      0.150100
H        0.300400     -2.255600      0.414400
H        2.759100     -1.872100      0.149700
H        2.032700      2.350400     -0.376800
S       -1.937700     -0.622600     -0.314000
C       -2.884800      0.740200      0.400600
H       -2.675200      0.836400      1.469500
H       -3.941900      0.492100      0.280200
H       -2.693100      1.689600     -0.102500

22
eq-g MP2/6-311+G**
H       -0.068900     -2.149800     -0.461800
C        0.359900     -1.263100      0.018000
C        2.492100     -0.000000      0.513100
C        0.360000      1.263100      0.018100
C        1.887900      1.259900     -0.112200
C       -0.243400      0.000000     -0.601100
C        1.887900     -1.259900     -0.112200
H        2.288500     -0.000000      1.593200
H        0.095600      1.308600      1.083100
H        2.158700      1.300000     -1.176500
H       -0.004600      0.000000     -1.674900
H        2.158700     -1.300000     -1.176500
H        0.095600     -1.308600      1.083000
H        3.581600     -0.000000      0.392500
H       -0.068900      2.149800     -0.461800
H        2.303900      2.159200      0.357100
H        2.303900     -2.159200      0.357100
S       -2.064900      0.000000     -0.610000
C       -2.437300     -0.000000      1.158500
H       -2.060800     -0.894700      1.657600
H       -3.527000     -0.000000      1.237500
H       -2.060800      0.894700      1.657600

22
ax-a MP2/6-311+G**
H        2.960800      0.569200     -1.301800
C        2.319800      0.408500     -0.427200
C        0.249500      1.192600      0.782000
C        0.847000     -1.254400      0.771600
C       -0.301200     -0.238100      0.820500
C        1.779000     -1.024500     -0.423000
C        1.176400      1.427500     -0.413200
H        0.815000      1.352900      1.712300
H        1.425900     -1.144800      1.699500
H        1.237600     -1.211000     -1.358700
H        0.600600      1.339000     -1.342300
H        2.948200      0.558500      0.462700
H       -0.568500      1.921600      0.785400
H        0.443000     -2.273000      0.760100
H       -0.864000     -0.387400      1.751400
H        2.606600     -1.742500     -0.384600
H        1.576000      2.447600     -0.374200
S       -1.463300     -0.605100     -0.539500
C       -2.811300      0.504500     -0.077000
H       -3.085200      0.362300      0.972200
H       -3.671700      0.239500     -0.695800
H       -2.566200      1.553000     -0.257000

22
ax-g MP2/6-311+G**
H        2.764600      0.924000     -1.213800
C        2.205000      0.386400     -0.439500
C        0.414800      0.629100      1.346900
C        0.667500     -1.537400      0.043600
C       -0.287200     -0.644500      0.848900
C        1.421700     -0.778800     -1.048500
C        1.263900      1.349200      0.289300
H        1.087700      0.320900      2.160400
H        1.406900     -1.954400      0.744700
H        0.714900     -0.402400     -1.799000
H        0.628300      1.842900     -0.450600
H        2.942900     -0.014100      0.270300
H       -0.317800      1.312900      1.791200
H        0.108300     -2.379000     -0.377600
H       -0.594300     -1.210300      1.737700
H        2.100800     -1.463000     -1.570300
H        1.841500      2.141200      0.781200
S       -1.919600     -0.399400      0.052000
C       -1.782000      1.102200     -0.945500
H       -1.556200      1.978900     -0.336200
H       -2.775300      1.241000     -1.381200
H       -1.061200      1.012500     -1.759200
