20
eq-a HF/6-31G*
C       -0.389500      0.000000     -0.386300
C        1.765700      1.264800     -0.229500
C        1.765700     -1.264800     -0.229500
C        2.468600     -0.000000      0.272200
C        0.279500     -1.268100      0.144500
C        0.279600      1.268100      0.144500
H        1.868300      1.332900     -1.310800
H        1.868300     -1.332900     -1.310800
H        2.475700     -0.000000      1.360300
H        0.164600     -1.301800      1.221900
H        0.164600      1.301800      1.221800
H       -0.405900      0.000000     -1.465500
H        2.240300      2.149100      0.183100
H        2.240300     -2.149100      0.183100
H        3.506200     -0.000000     -0.047500
H       -0.214200     -2.143800     -0.265000
H       -0.214200      2.143800     -0.265000
N       -1.834500      0.000000     -0.002900
O       -2.096700      0.000000      1.162300
O       -2.637000     -0.000000     -0.884900

20
ax-b HF/6-31G*
C        0.445100      0.000000      0.901600
C       -1.306100      1.264900     -0.438600
C       -1.306100     -1.264900     -0.438500
C       -2.167000      0.000000     -0.504600
C       -0.402500     -1.267700      0.798600
C       -0.402500      1.267700      0.798600
H       -1.936000      2.148900     -0.421500
H       -1.936000     -2.148900     -0.421500
H       -2.758500      0.000000     -1.415200
H        0.229500     -2.143700      0.817200
H        0.229500      2.143700      0.817200
H        1.011100      0.000000      1.826100
H       -0.693000      1.339700     -1.332600
H       -0.693000     -1.339800     -1.332600
H       -2.872200      0.000000      0.325200
H       -1.016500     -1.294500      1.695500
H       -1.016400      1.294500      1.695500
N        1.544000     -0.000000     -0.138500
O        1.967400     -1.055100     -0.499100
O        1.967400      1.055100     -0.499100

20
ax-a HF/6-31G*
C       -0.219100     -0.957600      0.000000
C       -0.754700      1.228100      1.263900
C       -0.754700      1.228100     -1.263900
C       -1.424500      1.772600      0.000000
C       -0.754700     -0.303500     -1.280900
C       -0.754700     -0.303500      1.280900
H       -1.277800      1.582900      2.147200
H       -1.277800      1.582900     -2.147200
H       -1.386900      2.857600      0.000000
H       -0.210300     -0.685100     -2.139100
H       -0.210300     -0.685100      2.139100
H       -0.452400     -2.009800      0.000000
H        0.261400      1.597800      1.326400
H        0.261400      1.597800     -1.326400
H       -2.478700      1.497700      0.000000
H       -1.777500     -0.657500     -1.383800
H       -1.777500     -0.657500      1.383800
N        1.279300     -0.954200      0.000000
O        1.823100     -2.015000      0.000000
O        1.845100      0.099000      0.000000

20
eq-a B3LYP/6-31G*
C        0.386900      0.000000     -0.400300
C       -1.783500     -1.268400     -0.228800
C       -1.783500      1.268400     -0.228800
C       -2.484500      0.000000      0.281100
C       -0.288200      1.271700      0.129600
C       -0.288200     -1.271700      0.129600
H       -1.897800     -1.335700     -1.320300
H       -1.897800      1.335700     -1.320300
H       -2.479000     -0.000000      1.380600
H       -0.159200      1.303500      1.217700
H       -0.159200     -1.303500      1.217700
H        0.414400      0.000000     -1.492300
H       -2.258100     -2.164000      0.189200
H       -2.258100      2.164000      0.189200
H       -3.536800      0.000000     -0.027800
H        0.207400      2.157200     -0.286000
H        0.207400     -2.157200     -0.286000
N        1.849700      0.000000      0.001000
O        2.104300     -0.000000      1.203800
O        2.685000      0.000000     -0.899200

20
ax-b B3LYP/6-31G*
C        0.427100      0.000000      0.919000
C       -1.312000      1.269200     -0.444200
C       -1.312000     -1.269200     -0.444200
C       -2.175300      0.000000     -0.516500
C       -0.413900     -1.275200      0.803100
C       -0.413900      1.275200      0.803100
H       -1.945400      2.164300     -0.440100
H       -1.945500     -2.164300     -0.440000
H       -2.770100      0.000000     -1.438000
H        0.237500     -2.151900      0.815200
H        0.237500      2.151900      0.815200
H        0.992600      0.000000      1.858600
H       -0.681000      1.339200     -1.340400
H       -0.681000     -1.339200     -1.340300
H       -2.891900      0.000000      0.318500
H       -1.037400     -1.320300      1.706500
H       -1.037400      1.320300      1.706500
N        1.554900     -0.000000     -0.132000
O        1.989800     -1.086800     -0.501200
O        1.989900      1.086800     -0.501200

20
ax-a B3LYP/6-31G*
C       -0.218500     -0.971000      0.000000
C       -0.773900      1.212800      1.268700
C       -0.773900      1.212800     -1.268700
C       -1.442700      1.762900      0.000000
C       -0.773900     -0.323600     -1.282400
C       -0.773900     -0.323600      1.282400
H       -1.296800      1.574000      2.162900
H       -1.296800      1.574000     -2.162900
H       -1.403600      2.858800      0.000000
H       -0.235300     -0.713600     -2.154400
H       -0.235300     -0.713600      2.154400
H       -0.425100     -2.042000      0.000000
H        0.256000      1.579600      1.328900
H        0.256000      1.579600     -1.328900
H       -2.508800      1.488100      0.000000
H       -1.808300     -0.684200     -1.371200
H       -1.808300     -0.684200      1.371200
N        1.300300     -0.930500      0.000000
O        1.887300     -2.009100      0.000000
O        1.855800      0.168500      0.000000

20
eq-a B3LYP-D3/6-31G*
C        0.385700      0.000000     -0.404100
C       -1.781100     -1.267100     -0.231800
C       -1.781100      1.267100     -0.231800
C       -2.479200      0.000000      0.285100
C       -0.287000      1.270600      0.129100
C       -0.287000     -1.270600      0.129100
H       -1.892700     -1.325200     -1.324100
H       -1.892700      1.325200     -1.324100
H       -2.460200     -0.000000      1.384400
H       -0.159300      1.294600      1.217600
H       -0.159300     -1.294600      1.217500
H        0.408600      0.000000     -1.496200
H       -2.257100     -2.164700      0.180000
H       -2.257100      2.164700      0.180000
H       -3.534300      0.000000     -0.013700
H        0.212000      2.156100     -0.281900
H        0.212000     -2.156100     -0.281900
N        1.846300      0.000000      0.000800
O        2.093300     -0.000000      1.205400
O        2.685900      0.000000     -0.895000

20
ax-b B3LYP-D3/6-31G*
C        0.424100      0.000000      0.935900
C       -1.284800      1.268600     -0.449600
C       -1.284800     -1.268600     -0.449600
C       -2.147500      0.000000     -0.538700
C       -0.419300     -1.273000      0.820200
C       -0.419300      1.273000      0.820200
H       -1.915600      2.165200     -0.465500
H       -1.915700     -2.165200     -0.465500
H       -2.725200      0.000000     -1.470900
H        0.226500     -2.153200      0.854600
H        0.226500      2.153200      0.854600
H        1.000300      0.000000      1.868600
H       -0.627200      1.331700     -1.326600
H       -0.627200     -1.331700     -1.326600
H       -2.877300      0.000000      0.284800
H       -1.064500     -1.302800      1.708700
H       -1.064500      1.302800      1.708700
N        1.535800     -0.000000     -0.130900
O        1.962700     -1.087000     -0.508700
O        1.962700      1.087000     -0.508700

20
ax-a B3LYP-D3/6-31G*
C       -0.212500     -0.979800      0.000000
C       -0.776400      1.196500      1.268000
C       -0.776400      1.196500     -1.268000
C       -1.450200      1.742200      0.000000
C       -0.776400     -0.339500     -1.281000
C       -0.776400     -0.339500      1.281000
H       -1.296200      1.558700      2.163500
H       -1.296200      1.558700     -2.163500
H       -1.420800      2.838300      0.000000
H       -0.240900     -0.731500     -2.153900
H       -0.240900     -0.731500      2.153900
H       -0.400800     -2.054300      0.000000
H        0.253900      1.561700      1.321400
H        0.253900      1.561700     -1.321400
H       -2.513200      1.455400      0.000000
H       -1.811500     -0.700100     -1.360600
H       -1.811500     -0.700100      1.360600
N        1.304500     -0.906600      0.000000
O        1.916200     -1.971200      0.000000
O        1.834200      0.205200      0.000000

20
eq-a wB97X-D/6-31G*
C        0.385800      0.000000     -0.395100
C       -1.772300     -1.263400     -0.231700
C       -1.772300      1.263400     -0.231700
C       -2.471500      0.000000      0.278600
C       -0.285100      1.266500      0.136900
C       -0.285100     -1.266500      0.136900
H       -1.877700     -1.323000     -1.323700
H       -1.877700      1.323000     -1.323700
H       -2.461100      0.000000      1.377100
H       -0.165600      1.290500      1.225900
H       -0.165600     -1.290500      1.225900
H        0.403200     -0.000000     -1.487100
H       -2.249900     -2.158700      0.179700
H       -2.249900      2.158700      0.179700
H       -3.522600      0.000000     -0.029500
H        0.213900      2.151800     -0.271800
H        0.213900     -2.151800     -0.271800
N        1.837400      0.000000     -0.001500
O        2.094000      0.000000      1.192500
O        2.666000     -0.000000     -0.896800

20
ax-b wB97X-D/6-31G*
C        0.430300      0.000000      0.920800
C       -1.291200      1.264300     -0.445700
C       -1.291200     -1.264300     -0.445700
C       -2.152600      0.000000     -0.522800
C       -0.412500     -1.268700      0.809100
C       -0.412500      1.268700      0.809100
H       -1.922800      2.159000     -0.450000
H       -1.922800     -2.159000     -0.450000
H       -2.740300      0.000000     -1.447300
H        0.231500     -2.149600      0.836100
H        0.231500      2.149600      0.836100
H        0.999200      0.000000      1.857300
H       -0.649000      1.329300     -1.333400
H       -0.649100     -1.329300     -1.333400
H       -2.871000      0.000000      0.309400
H       -1.048200     -1.299200      1.703400
H       -1.048200      1.299200      1.703400
N        1.535100     -0.000000     -0.131200
O        1.963900     -1.079200     -0.503800
O        1.963900      1.079200     -0.503800

20
ax-a wB97X-D/6-31G*
C       -0.213200     -0.969200      0.000000
C       -0.768600      1.205100      1.263200
C       -0.768600      1.205100     -1.263200
C       -1.442500      1.747300      0.000000
C       -0.768600     -0.326300     -1.277800
C       -0.768600     -0.326300      1.277800
H       -1.288500      1.566400      2.157500
H       -1.288500      1.566400     -2.157500
H       -1.413600      2.842200      0.000000
H       -0.230100     -0.715800     -2.148900
H       -0.230100     -0.715800      2.148900
H       -0.418100     -2.040000      0.000000
H        0.260600      1.573000      1.315500
H        0.260600      1.573000     -1.315500
H       -2.504000      1.458600      0.000000
H       -1.802900     -0.684900     -1.363400
H       -1.802900     -0.684900      1.363400
N        1.293100     -0.920200      0.000000
O        1.883500     -1.987700      0.000000
O        1.839800      0.173800      0.000000

20
eq-a M06-2X/6-31G*
C        0.384200      0.000000     -0.403600
C       -1.769100     -1.261600     -0.234000
C       -1.769100      1.261600     -0.234000
C       -2.464400      0.000000      0.283800
C       -0.282600      1.264200      0.134700
C       -0.282600     -1.264200      0.134700
H       -1.873500     -1.312700     -1.326300
H       -1.873500      1.312700     -1.326200
H       -2.440100     -0.000000      1.381700
H       -0.161600      1.276300      1.223800
H       -0.161600     -1.276300      1.223800
H        0.407300      0.000000     -1.495800
H       -2.247000     -2.158800      0.171400
H       -2.247000      2.158800      0.171500
H       -3.518300      0.000000     -0.012400
H        0.219700      2.150300     -0.267600
H        0.219700     -2.150300     -0.267600
N        1.834300      0.000000     -0.001000
O        2.076000     -0.000000      1.192400
O        2.666200      0.000000     -0.887200

20
eq-b M06-2X/6-31G*
C       -0.373000      0.016600      0.385800
C        1.817700     -1.169200      0.410600
C        1.729500      1.317200     -0.007100
C        2.465900      0.011600     -0.316700
C        0.240600      1.211100     -0.347900
C        0.331100     -1.289200      0.056800
H        1.926700     -1.031900      1.495200
H        1.837800      1.551200      1.060700
H        2.435700     -0.171800     -1.399200
H        0.115000      1.055700     -1.427800
H        0.214400     -1.492200     -1.013200
H       -0.370900      0.210700      1.463500
H        2.328900     -2.103300      0.158200
H        2.172100      2.151400     -0.560300
H        3.520900      0.097100     -0.037000
H       -0.299200      2.121400     -0.074200
H       -0.139500     -2.118000      0.593600
N       -1.840700     -0.036000      0.035100
O       -2.240000     -0.953000     -0.655300
O       -2.525900      0.877200      0.456100

20
ax-b M06-2X/6-31G*
C        0.426100      0.000000      0.938700
C       -1.263800      1.262500     -0.451000
C       -1.263800     -1.262500     -0.451000
C       -2.125800      0.000000     -0.536500
C       -0.413100     -1.268900      0.822100
C       -0.413000      1.268900      0.822100
H       -1.890900      2.159300     -0.475900
H       -1.890900     -2.159300     -0.475900
H       -2.705400      0.000000     -1.465300
H        0.232800     -2.147600      0.862700
H        0.232800      2.147600      0.862700
H        1.008000      0.000000      1.867100
H       -0.599700      1.317100     -1.323200
H       -0.599700     -1.317100     -1.323200
H       -2.849800      0.000000      0.290600
H       -1.066300     -1.294500      1.703400
H       -1.066300      1.294500      1.703400
N        1.514700     -0.000000     -0.131900
O        1.932100     -1.077200     -0.510600
O        1.932100      1.077200     -0.510600

20
ax-a M06-2X/6-31G*
C       -0.212100     -0.978500      0.000000
C       -0.765400      1.193900      1.261200
C       -0.765400      1.193900     -1.261200
C       -1.447600      1.727900      0.000000
C       -0.765400     -0.337100     -1.277900
C       -0.765400     -0.337100      1.277900
H       -1.282000      1.555100      2.156800
H       -1.282000      1.555100     -2.156800
H       -1.435800      2.822500      0.000000
H       -0.224500     -0.728500     -2.146300
H       -0.224500     -0.728500      2.146300
H       -0.400100     -2.052500      0.000000
H        0.263000      1.563900      1.306400
H        0.263000      1.563900     -1.306400
H       -2.503700      1.421300      0.000000
H       -1.800000     -0.694200     -1.364000
H       -1.800000     -0.694200      1.364000
N        1.293100     -0.903800      0.000000
O        1.902500     -1.955300      0.000000
O        1.810300      0.200700      0.000000

20
eq-a wB97X-V/6-31G*
C        0.383968      0.000000     -1.049437
C        0.197695      1.264930      1.108947
C        0.197695     -1.264930      1.108947
C       -0.325286      0.000000      1.802501
C       -0.158126     -1.267492     -0.384233
C       -0.158126      1.267492     -0.384233
H        1.291293      1.320286      1.224782
H        1.291293     -1.320286      1.224782
H       -1.425844      0.000000      1.774638
H       -1.248239     -1.286394     -0.515764
H       -1.248239      1.286394     -0.515764
H        1.478584      0.000000     -1.063410
H       -0.215857      2.163444      1.584457
H       -0.215857     -2.163444      1.584457
H       -0.032902      0.000000      2.860720
H        0.253304     -2.155556     -0.882143
H        0.253304      2.155556     -0.882143
N       -0.006747      0.000000     -2.504414
O        0.889830      0.000000     -3.332282
O       -1.201743      0.000000     -2.760407

20
eq-b wB97X-V/6-31G*
C        0.369391     -0.022632     -1.045997
C        0.171513      1.266846      1.098847
C        0.218283     -1.262728      1.117515
C       -0.324938     -0.002316      1.803988
C       -0.150643     -1.287753     -0.373514
C       -0.182160      1.251300     -0.394304
H        1.264231      1.343579      1.210819
H        1.313663     -1.295026      1.227026
H       -1.425523     -0.023416      1.780858
H       -1.240739     -1.331186     -0.492081
H       -1.275431      1.263019     -0.520726
H        1.465604      0.008422     -1.041581
H       -0.257715      2.161856      1.567187
H       -0.173492     -2.164304      1.605371
H       -0.028817      0.012082      2.861098
H        0.262183     -2.176103     -0.867214
H        0.224539      2.129320     -0.909410
N        0.013483      0.018961     -2.512846
O       -0.872981     -0.713751     -2.920624
O        0.629550      0.823830     -3.194411

20
ax-b wB97X-V/6-31G*
C        0.860639     -0.000627     -0.944620
C       -0.588716      1.266330      0.705890
C       -0.590582     -1.265356      0.705899
C       -0.705773      0.000575      1.565929
C        0.711213     -1.271683     -0.106947
C        0.713025      1.270696     -0.107067
H       -0.628931      2.164322      1.335919
H       -0.632225     -2.163291      1.335916
H       -1.658136      0.001287      2.112330
H        0.770040     -2.153197     -0.752261
H        0.773052      2.152106     -0.752416
H        1.817956     -0.001380     -1.482522
H       -1.443105      1.327254      0.015797
H       -1.445036     -1.324991      0.015753
H        0.094975     -0.000031      2.322703
H        1.573828     -1.301964      0.574931
H        1.575743      1.299794      0.574737
N       -0.158858     -0.000071     -2.081131
O       -0.519334     -1.080301     -2.520055
O       -0.519774      1.080527     -2.518783

20
ax-a wB97X-V/6-31G*
C        0.752976      0.000000     -1.039497
C       -0.532992      1.265072      0.802363
C       -0.532992     -1.265072      0.802363
C       -0.497068      0.000000      1.669146
C        0.629242     -1.280395     -0.199656
C        0.629242      1.280395     -0.199656
H       -0.467699      2.161850      1.432910
H       -0.467699     -2.161850      1.432910
H       -1.341694      0.000000      2.370415
H        0.570588     -2.151659     -0.865858
H        0.570588      2.151659     -0.865858
H        1.695197      0.000000     -1.593332
H       -1.486527      1.314801      0.263446
H       -1.486527     -1.314801      0.263446
H        0.421568      0.000000      2.278566
H        1.578010     -1.369559      0.350515
H        1.578010      1.369559      0.350515
N       -0.279941      0.000000     -2.139957
O        0.129916      0.000000     -3.289334
O       -1.462199      0.000000     -1.823448

20
eq-a MP2/6-31G*
C        0.382700     -0.000000     -0.394800
C       -1.769000     -1.260400     -0.235500
C       -1.769100      1.260300     -0.235700
C       -2.466300     -0.000000      0.277200
C       -0.285400      1.262400      0.138300
C       -0.285300     -1.262400      0.138400
H       -1.870300     -1.315100     -1.327800
H       -1.870300      1.315000     -1.328000
H       -2.451500      0.000100      1.375200
H       -0.167300      1.279300      1.227500
H       -0.167300     -1.279200      1.227700
H        0.399600     -0.000100     -1.488900
H       -2.249800     -2.158000      0.169200
H       -2.249800      2.158000      0.169000
H       -3.519800     -0.000000     -0.025400
H        0.219500      2.148300     -0.264600
H        0.219500     -2.148300     -0.264300
N        1.827200      0.000000     -0.002700
O        2.082600      0.000200      1.214500
O        2.676300     -0.000200     -0.911800

20
ax-b MP2/6-31G*
C        0.425100      0.000000      0.938700
C       -1.264300      1.262600     -0.450200
C       -1.264300     -1.262600     -0.450200
C       -2.122100      0.000000     -0.543200
C       -0.416400     -1.265400      0.822200
C       -0.416400      1.265400      0.822200
H       -1.897500      2.156900     -0.468700
H       -1.897500     -2.156900     -0.468700
H       -2.694800      0.000000     -1.477900
H        0.226100     -2.147500      0.868800
H        0.226100      2.147500      0.868800
H        0.995200      0.000000      1.876600
H       -0.603900      1.329400     -1.323300
H       -0.603900     -1.329400     -1.323300
H       -2.855100      0.000000      0.275400
H       -1.072300     -1.290700      1.702400
H       -1.072300      1.290700      1.702400
N        1.507900     -0.000000     -0.125700
O        1.940300     -1.099300     -0.511800
O        1.940300      1.099200     -0.511800

20
ax-a MP2/6-31G*
C       -0.211100     -0.972300      0.000000
C       -0.768700      1.193700      1.261700
C       -0.768700      1.193700     -1.261700
C       -1.444000      1.730800      0.000000
C       -0.768700     -0.335200     -1.275300
C       -0.768700     -0.335200      1.275300
H       -1.290800      1.554900      2.155600
H       -1.290800      1.554900     -2.155600
H       -1.424500      2.826600      0.000000
H       -0.227800     -0.728000     -2.144700
H       -0.227800     -0.728000      2.144700
H       -0.406100     -2.047500      0.000000
H        0.258300      1.565300      1.315800
H        0.258300      1.565300     -1.315800
H       -2.503000      1.434900      0.000000
H       -1.803500     -0.693000     -1.363400
H       -1.803500     -0.693000      1.363400
N        1.285800     -0.905200      0.000000
O        1.906500     -1.983800      0.000000
O        1.823600      0.217700      0.000000

20
eq-a HF/6-311+G**
C        0.386200      0.000000     -0.383600
C       -1.766900     -1.264300     -0.228600
C       -1.766900      1.264300     -0.228600
C       -2.469800      0.000000      0.271700
C       -0.281300      1.268300      0.145500
C       -0.281300     -1.268300      0.145500
H       -1.869700     -1.333500     -1.310700
H       -1.869700      1.333500     -1.310600
H       -2.478600     -0.000000      1.360600
H       -0.167300      1.303600      1.223800
H       -0.167300     -1.303600      1.223800
H        0.404600      0.000000     -1.463700
H       -2.241400     -2.148900      0.184600
H       -2.241400      2.148900      0.184600
H       -3.507500      0.000000     -0.049400
H        0.212900      2.144000     -0.264500
H        0.212900     -2.144000     -0.264600
N        1.838800     -0.000000     -0.002400
O        2.105600     -0.000000      1.154900
O        2.634500      0.000000     -0.883600

20
ax-b HF/6-311+G**
C        0.442300      0.000000      0.898700
C       -1.314100      1.263900     -0.438000
C       -1.314100     -1.263900     -0.437900
C       -2.175200      0.000000     -0.499600
C       -0.403500     -1.267800      0.793400
C       -0.403500      1.267800      0.793400
H       -1.943300      2.148700     -0.417200
H       -1.943400     -2.148700     -0.417200
H       -2.770800      0.000000     -1.407900
H        0.228800     -2.144000      0.807100
H        0.228900      2.144100      0.807000
H        1.006600      0.000000      1.824500
H       -0.707000      1.338600     -1.337200
H       -0.707000     -1.338600     -1.337200
H       -2.877200      0.000000      0.334100
H       -1.012900     -1.295900      1.694400
H       -1.012800      1.295900      1.694400
N        1.554500     -0.000000     -0.139200
O        1.977200     -1.049900     -0.495700
O        1.977300      1.049900     -0.495600

20
ax-a HF/6-311+G**
C       -0.224800     -0.952500      0.000000
C       -0.753000      1.236100      1.262900
C       -0.753000      1.236100     -1.262900
C       -1.423500      1.780100      0.000000
C       -0.753000     -0.295100     -1.281300
C       -0.753000     -0.295100      1.281300
H       -1.274600      1.591800      2.147300
H       -1.274600      1.591800     -2.147300
H       -1.386300      2.865500      0.000000
H       -0.205500     -0.676000     -2.138200
H       -0.205500     -0.676000      2.138200
H       -0.467000     -2.003200      0.000000
H        0.264000      1.606500      1.323100
H        0.264000      1.606500     -1.323100
H       -2.478600      1.504600      0.000000
H       -1.776400     -0.649000     -1.388000
H       -1.776400     -0.649000      1.388000
N        1.280600     -0.965600      0.000000
O        1.810600     -2.027500      0.000000
O        1.853900      0.076100      0.000000

20
eq-a B3LYP/6-311+G**
C        0.382100      0.000000     -0.393900
C       -1.783900     -1.267700     -0.227800
C       -1.783900      1.267700     -0.227800
C       -2.486700     -0.000000      0.277400
C       -0.290200      1.271400      0.134500
C       -0.290200     -1.271400      0.134500
H       -1.896400     -1.338400     -1.316900
H       -1.896400      1.338400     -1.316900
H       -2.489800      0.000000      1.374500
H       -0.166100      1.306100      1.220900
H       -0.166100     -1.306000      1.220900
H        0.408700     -0.000000     -1.484200
H       -2.257700     -2.160300      0.190700
H       -2.257700      2.160300      0.190700
H       -3.534400     -0.000000     -0.038000
H        0.204500      2.154200     -0.281200
H        0.204500     -2.154200     -0.281200
N        1.853900      0.000000      0.000600
O        2.119100      0.000000      1.193900
O        2.679200     -0.000000     -0.902000

20
ax-b B3LYP/6-311+G**
C        0.423400      0.000000      0.914700
C       -1.321500      1.268100     -0.443500
C       -1.321500     -1.268100     -0.443500
C       -2.184400      0.000000     -0.510200
C       -0.415300     -1.274300      0.796600
C       -0.415200      1.274300      0.796500
H       -1.954200      2.160500     -0.432000
H       -1.954200     -2.160500     -0.432000
H       -2.782500      0.000000     -1.426500
H        0.233000     -2.150600      0.804500
H        0.233000      2.150600      0.804500
H        0.986600      0.000000      1.852700
H       -0.702600      1.341300     -1.345000
H       -0.702600     -1.341300     -1.345000
H       -2.895500      0.000000      0.326400
H       -1.032300     -1.321400      1.701800
H       -1.032300      1.321500      1.701800
N        1.567200     -0.000000     -0.132800
O        2.002500     -1.081200     -0.496600
O        2.002600      1.081100     -0.496600

20
ax-a B3LYP/6-311+G**
C       -0.227100     -0.963600      0.000000
C       -0.770800      1.223600      1.267600
C       -0.770800      1.223600     -1.267600
C       -1.439500      1.772900      0.000000
C       -0.770800     -0.311700     -1.283100
C       -0.770800     -0.311700      1.283100
H       -1.293100      1.584200      2.159300
H       -1.293100      1.584200     -2.159300
H       -1.399300      2.866200      0.000000
H       -0.228200     -0.699500     -2.150300
H       -0.228200     -0.699500      2.150300
H       -0.447400     -2.029700      0.000000
H        0.256000      1.592800      1.329100
H        0.256000      1.592800     -1.329100
H       -2.503600      1.500200      0.000000
H       -1.802600     -0.670700     -1.380400
H       -1.802600     -0.670700      1.380400
N        1.299800     -0.946100      0.000000
O        1.868300     -2.029000      0.000000
O        1.867500      0.138300      0.000000

20
eq-a B3LYP-D3/6-311+G**
C        0.380900      0.000000     -0.399200
C       -1.781400     -1.266400     -0.230900
C       -1.781400      1.266400     -0.230900
C       -2.480300     -0.000000      0.283000
C       -0.288700      1.270600      0.132300
C       -0.288700     -1.270600      0.132300
H       -1.892500     -1.327000     -1.320800
H       -1.892500      1.327000     -1.320800
H       -2.466400     -0.000000      1.380000
H       -0.164700      1.298300      1.218900
H       -0.164700     -1.298300      1.218900
H        0.403900      0.000000     -1.489500
H       -2.256500     -2.161200      0.181200
H       -2.256500      2.161200      0.181200
H       -3.531600     -0.000000     -0.019400
H        0.209000      2.153100     -0.279800
H        0.209000     -2.153100     -0.279800
N        1.849900      0.000000      0.001000
O        2.105600     -0.000000      1.196400
O        2.680900      0.000000     -0.896100

20
ax-b B3LYP-D3/6-311+G**
C        0.420500      0.000000      0.932900
C       -1.292900      1.267300     -0.449000
C       -1.293000     -1.267300     -0.449000
C       -2.155700      0.000000     -0.533600
C       -0.420600     -1.271900      0.814700
C       -0.420600      1.272000      0.814700
H       -1.922700      2.161500     -0.459100
H       -1.922700     -2.161500     -0.459000
H       -2.735500      0.000000     -1.461400
H        0.222100     -2.151600      0.845600
H        0.222200      2.151600      0.845600
H        0.994900      0.000000      1.863700
H       -0.645700      1.332700     -1.330700
H       -0.645700     -1.332700     -1.330700
H       -2.881000      0.000000      0.290800
H       -1.060300     -1.303400      1.704500
H       -1.060300      1.303500      1.704400
N        1.547100     -0.000000     -0.131600
O        1.973700     -1.081400     -0.504900
O        1.973700      1.081300     -0.504800

20
ax-a B3LYP-D3/6-311+G**
C       -0.220200     -0.974500      0.000000
C       -0.774000      1.204700      1.266600
C       -0.774000      1.204700     -1.266600
C       -1.448300      1.749600      0.000000
C       -0.774000     -0.330200     -1.281300
C       -0.774000     -0.330200      1.281300
H       -1.292100      1.566400      2.160000
H       -1.292100      1.566400     -2.160000
H       -1.418400      2.843000      0.000000
H       -0.235600     -0.720100     -2.150000
H       -0.235600     -0.720100      2.150000
H       -0.419000     -2.044900      0.000000
H        0.253600      1.572200      1.319800
H        0.253600      1.572200     -1.319800
H       -2.509100      1.463900      0.000000
H       -1.806700     -0.689100     -1.367600
H       -1.806700     -0.689100      1.367600
N        1.305000     -0.918700      0.000000
O        1.902700     -1.985500      0.000000
O        1.842200      0.181300      0.000000

20
eq-a wB97X-D/6-311+G**
C       -0.381900      0.000000     -0.390700
C        1.771900      1.262000     -0.231200
C        1.771900     -1.262000     -0.231200
C        2.470900     -0.000000      0.277300
C        0.286700     -1.266000      0.139200
C        0.286700      1.266000      0.139200
H        1.876600      1.322700     -1.321600
H        1.876600     -1.322700     -1.321600
H        2.463100     -0.000000      1.374200
H        0.170300     -1.292700      1.227100
H        0.170300      1.292700      1.227100
H       -0.399700      0.000000     -1.481700
H        2.249300      2.155700      0.178900
H        2.249300     -2.155700      0.178900
H        3.519800      0.000000     -0.031700
H       -0.211900     -2.149200     -0.269500
H       -0.211900      2.149200     -0.269500
N       -1.839900      0.000000     -0.001100
O       -2.103400      0.000000      1.184200
O       -2.660300     -0.000000     -0.896600

20
ax-b wB97X-D/6-311+G**
C        0.427200      0.000000      0.918600
C       -1.296200      1.262400     -0.445200
C       -1.296200     -1.262400     -0.445200
C       -2.157300      0.000000     -0.518900
C       -0.413500     -1.267600      0.804800
C       -0.413500      1.267600      0.804800
H       -1.926000      2.156000     -0.446900
H       -1.926000     -2.155900     -0.446900
H       -2.747200      0.000000     -1.439600
H        0.228400     -2.147900      0.829300
H        0.228500      2.147900      0.829300
H        0.994500      0.000000      1.853900
H       -0.660900      1.328200     -1.335900
H       -0.660900     -1.328200     -1.335900
H       -2.872300      0.000000      0.314200
H       -1.045000     -1.299200      1.700100
H       -1.045000      1.299200      1.700100
N        1.543400     -0.000000     -0.131400
O        1.970300     -1.073600     -0.500900
O        1.970400      1.073600     -0.500900

20
ax-a wB97X-D/6-311+G**
C       -0.220000     -0.962600      0.000000
C       -0.765400      1.214400      1.261200
C       -0.765400      1.214400     -1.261200
C       -1.440500      1.754900      0.000000
C       -0.765400     -0.315500     -1.277800
C       -0.765400     -0.315500      1.277800
H       -1.282400      1.575900      2.154700
H       -1.282400      1.575900     -2.154700
H       -1.413800      2.847900      0.000000
H       -0.224200     -0.703800     -2.145200
H       -0.224200     -0.703800      2.145200
H       -0.437400     -2.029400      0.000000
H        0.261800      1.584100      1.311700
H        0.261800      1.584100     -1.311700
H       -2.500100      1.465200      0.000000
H       -1.797900     -0.672700     -1.369700
H       -1.797900     -0.672700      1.369700
N        1.292500     -0.933800      0.000000
O        1.866300     -2.004200      0.000000
O        1.849000      0.147200      0.000000

20
eq-a M06-2X/6-311+G**
C        0.379300      0.000000     -0.397900
C       -1.769100     -1.261300     -0.234200
C       -1.769100      1.261300     -0.234200
C       -2.465300      0.000000      0.281800
C       -0.284200      1.264700      0.139700
C       -0.284200     -1.264700      0.139700
H       -1.871000     -1.313300     -1.324500
H       -1.871000      1.313400     -1.324500
H       -2.444600     -0.000000      1.377700
H       -0.168700      1.279000      1.227400
H       -0.168700     -1.279000      1.227400
H        0.400800      0.000000     -1.488500
H       -2.247000     -2.156000      0.170500
H       -2.247000      2.156100      0.170500
H       -3.515900      0.000000     -0.017700
H        0.218400      2.147900     -0.262400
H        0.218400     -2.147900     -0.262400
N        1.836800     -0.000000     -0.001500
O        2.089200     -0.000000      1.183300
O        2.659900      0.000000     -0.890000

20
ax-b M06-2X/6-311+G**
C        0.423600      0.000000      0.936600
C       -1.270000      1.261500     -0.451200
C       -1.270000     -1.261500     -0.451200
C       -2.132800      0.000000     -0.532800
C       -0.414700     -1.268000      0.818400
C       -0.414700      1.268000      0.818400
H       -1.896000      2.156400     -0.471400
H       -1.896000     -2.156400     -0.471400
H       -2.712900      0.000000     -1.458600
H        0.227000     -2.147300      0.857800
H        0.227000      2.147300      0.857800
H        1.003800      0.000000      1.863500
H       -0.614100      1.317200     -1.326900
H       -0.614100     -1.317200     -1.326900
H       -2.853100     -0.000000      0.294500
H       -1.064600     -1.292400      1.699700
H       -1.064600      1.292400      1.699700
N        1.524300      0.000000     -0.131700
O        1.941200     -1.071900     -0.507800
O        1.941200      1.072000     -0.507800

20
ax-a M06-2X/6-311+G**
C       -0.220500     -0.971000      0.000000
C       -0.761700      1.206700      1.259800
C       -0.761700      1.206700     -1.259800
C       -1.447300      1.738300      0.000000
C       -0.761700     -0.323900     -1.279200
C       -0.761700     -0.323900      1.279200
H       -1.275400      1.567800      2.154200
H       -1.275400      1.567800     -2.154200
H       -1.437200      2.830600      0.000000
H       -0.215300     -0.712800     -2.142500
H       -0.215300     -0.712800      2.142500
H       -0.424400     -2.040000      0.000000
H        0.264100      1.579300      1.301800
H        0.264100      1.579300     -1.301800
H       -2.500600      1.429500      0.000000
H       -1.794100     -0.678900     -1.373700
H       -1.794100     -0.678900      1.373700
N        1.291500     -0.921200      0.000000
O        1.881600     -1.978700      0.000000
O        1.824600      0.168700      0.000000

20
eq-a wB97X-V/6-311+G**
C        0.384359      0.025020     -1.043386
C        0.124448      1.267393      1.114274
C        0.258930     -1.256399      1.103480
C       -0.331711     -0.025350      1.799736
C       -0.091408     -1.272204     -0.389509
C       -0.226157      1.258721     -0.378713
H        1.211508      1.381574      1.234973
H        1.352024     -1.255556      1.223673
H       -1.429183     -0.083720      1.769456
H       -1.177254     -1.351195     -0.522809
H       -1.314275      1.223259     -0.512129
H        1.476464      0.083163     -1.050913
H       -0.337571      2.138834      1.591291
H       -0.107702     -2.176068      1.572741
H       -0.043205     -0.014513      2.857081
H        0.369035     -2.132739     -0.888900
H        0.140223      2.167505     -0.870428
N        0.007774      0.010992     -2.507612
O       -1.175422     -0.049124     -2.780211
O        0.909123      0.060408     -3.322097

20
ax-b wB97X-V/6-311+G**
C        0.747049      0.067707     -1.032681
C       -0.568742      1.214836      0.806741
C       -0.442552     -1.308894      0.732501
C       -0.521505     -0.073326      1.636355
C        0.754631     -1.227105     -0.221789
C        0.626148      1.308255     -0.149524
H       -0.578938      2.093192      1.461905
H       -0.365465     -2.221109      1.334780
H       -1.402188     -0.136338      2.285827
H        0.785829     -2.089689     -0.891226
H        0.566861      2.206455     -0.768367
H        1.636639      0.130565     -1.670151
H       -1.500720      1.247578      0.226169
H       -1.367592     -1.399049      0.146624
H        0.358317     -0.048999      2.296680
H        1.688506     -1.225268      0.356778
H        1.558121      1.368138      0.429086
N       -0.388963      0.037705     -2.062830
O       -0.724978     -1.044313     -2.500460
O       -0.860458      1.099660     -2.416419

20
eq-a MP2/6-311+G**
C       -0.382000      0.000000     -0.389700
C        1.769400      1.261500     -0.238100
C        1.769400     -1.261500     -0.238200
C        2.468500      0.000000      0.277300
C        0.285500     -1.263400      0.145300
C        0.285500      1.263300      0.145400
H        1.864200      1.310100     -1.331600
H        1.864200     -1.310000     -1.331600
H        2.448500     -0.000000      1.375500
H        0.177900     -1.279200      1.236100
H        0.177900      1.279200      1.236200
H       -0.391900      0.000000     -1.483800
H        2.251200      2.159600      0.163400
H        2.251200     -2.159600      0.163300
H        3.521300      0.000000     -0.026200
H       -0.220700     -2.148900     -0.256000
H       -0.220700      2.148900     -0.256000
N       -1.832200     -0.000000     -0.003000
O       -2.092100     -0.000000      1.201200
O       -2.667400      0.000000     -0.911100

20
ax-b MP2/6-311+G**
C        0.429100      0.000000      0.934900
C       -1.270800      1.261100     -0.452600
C       -1.270800     -1.261100     -0.452600
C       -2.136300      0.000000     -0.531900
C       -0.415300     -1.265500      0.818200
C       -0.415300      1.265500      0.818200
H       -1.898300      2.159000     -0.470200
H       -1.898300     -2.159000     -0.470200
H       -2.720500      0.000000     -1.458900
H        0.222400     -2.150800      0.862200
H        0.222400      2.150800      0.862200
H        0.999300      0.000000      1.871100
H       -0.616900      1.314900     -1.332200
H       -0.616900     -1.314900     -1.332200
H       -2.853600      0.000000      0.300900
H       -1.070900     -1.284200      1.699000
H       -1.070900      1.284200      1.699000
N        1.520000     -0.000000     -0.128400
O        1.946200     -1.090800     -0.508600
O        1.946200      1.090800     -0.508600

20
ax-a MP2/6-311+G**
C       -0.214800     -0.968100      0.000000
C       -0.763000      1.207600      1.261000
C       -0.763000      1.207600     -1.261000
C       -1.450800      1.737900      0.000000
C       -0.763000     -0.324000     -1.278000
C       -0.763000     -0.324000      1.278000
H       -1.280200      1.568700      2.157400
H       -1.280200      1.568700     -2.157400
H       -1.444900      2.833500      0.000000
H       -0.214900     -0.713900     -2.143800
H       -0.214900     -0.713900      2.143800
H       -0.429100     -2.038800      0.000000
H        0.263900      1.583200      1.303500
H        0.263900      1.583200     -1.303500
H       -2.504400      1.422200      0.000000
H       -1.798600     -0.678400     -1.371500
H       -1.798600     -0.678400      1.371500
N        1.287100     -0.921500      0.000000
O        1.887600     -1.999600      0.000000
O        1.829300      0.186200      0.000000
