72
ac-4+_WB97X-D
RE   -0.662760844    -1.583458078     0.107636305
P    -1.630223058     0.603168539    -0.150862974
N     1.849088808    -0.159571063     0.641660615
C     3.065988831     0.089103844     0.342799525
N     0.870071537    -0.777792710     0.947910627
N    -0.158673277    -1.641196358    -1.559896753
O     0.126129293    -1.754763616    -2.697165924
C     3.519775063     1.497757524     0.356278508
C     4.478085098     1.937837326    -0.562862302
C     4.894652581     3.263956931    -0.552324906
C     4.366033122     4.156720388     0.377154528
C     3.411602145     3.721657358     1.293324918
C     2.987991078     2.398947405     1.282556643
C     3.958511612    -1.050360617     0.017092814
C     5.300495388    -1.027437215     0.411314500
C     6.125443913    -2.109518527     0.127179432
C     5.622101810    -3.215456028    -0.553494959
C     4.287906239    -3.238960975    -0.952989467
C     3.456958721    -2.162344473    -0.668720964
C    -2.222117868    -3.320541875     0.142910634
C    -2.654034146    -2.323486400     1.053494033
C    -1.681142221    -2.221870366     2.099738913
C    -0.652321600    -3.165851600     1.826681872
C    -0.968835249    -3.829214192     0.609021866
C    -0.436472949     1.918109661    -0.560246828
C    -0.488701569     3.174294085     0.052271292
C     0.371954470     4.185278324    -0.363393332
C     1.289315180     3.949575078    -1.382481660
C     1.348814583     2.698898333    -1.989902035
C     0.488902526     1.685387813    -1.583862618
C    -2.416757614     1.102858871     1.416094623
C    -1.607644542     1.235191449     2.552944416
C    -2.174950766     1.556392775     3.779077571
C    -3.554657326     1.735269678     3.883856681
C    -4.361017641     1.599241375     2.759528237
C    -3.795845656     1.286678778     1.524033978
C    -2.911553159     0.735791974    -1.436461730
C    -3.441366870    -0.402556141    -2.046641055
C    -4.437677126    -0.280484374    -3.010997032
C    -4.907749495     0.978611424    -3.369132061
C    -4.378034946     2.119648134    -2.768364149
C    -3.380901979     2.002152774    -1.808814491
H     4.891929749     1.242085408    -1.285696107
H     5.637256593     3.599565032    -1.268534971
H     4.702068285     5.188392077     0.391061919
H     3.000689452     4.412946531     2.021608665
H     2.248948253     2.057273491     2.001041994
H     5.692231892    -0.168372477     0.946069171
H     7.163643889    -2.089775283     0.440997893
H     6.270500589    -4.055915551    -0.777392166
H     3.897113687    -4.092185935    -1.497431197
H     2.424642764    -2.171628995    -1.004269761
H    -2.739774018    -3.639307807    -0.751244805
H    -3.567362215    -1.748380863     0.983812339
H    -1.736042197    -1.557153478     2.949689934
H     0.237946774    -3.325808334     2.418128733
H    -0.382370296    -4.604927988     0.136534832
H    -1.201728428     3.368424816     0.846923854
H     0.326332275     5.158404706     0.114054649
H     1.967766884     4.735795847    -1.694807624
H     2.068496694     2.509364018    -2.778559495
H     0.538286893     0.719095620    -2.074644773
H    -0.534812185     1.079436766     2.476209824
H    -1.543387579     1.664876553     4.654595695
H    -3.997628726     1.981261914     4.843119917
H    -5.433802377     1.739566314     2.838179466
H    -4.431531349     1.191089002     0.649637154
H    -3.065651258    -1.384912598    -1.781686867
H    -4.840147721    -1.168552343    -3.486353683
H    -5.682283417     1.073889727    -4.122789892
H    -4.737444218     3.102424085    -3.053922706
H    -2.962420933     2.895216168    -1.354496711
72
sc-4+_WB97X-D
RE    0.482424641    -1.574321483     0.373370283
P     1.732126763     0.445713081    -0.051950518
N     1.470370212    -2.012762572     1.753146822
O     2.179953372    -2.428461522     2.588974189
C     1.019848060    -3.263166806    -1.120250812
C     0.627366623    -2.127814250    -1.876926889
C    -0.732414465    -1.829394068    -1.567250403
C    -1.188987581    -2.807692557    -0.624851302
C    -0.107338565    -3.683470581    -0.344119556
C     1.349809039     1.855325651     1.043687457
C     1.341608737     3.167711382     0.557336657
C     1.062111882     4.226762949     1.416004102
C     0.786179420     3.983134091     2.758946233
C     0.804903538     2.679570376     3.249174938
C     1.088120931     1.618058501     2.396910000
C     1.362769843     1.069710133    -1.727590293
C     0.052560447     1.476552571    -2.011112180
C    -0.284941569     1.907031996    -3.287219848
C     0.680060825     1.924135457    -4.294521058
C     1.981821830     1.521138734    -4.017188086
C     2.328214760     1.097484030    -2.734419233
C     3.540180583     0.242043096     0.021162268
C     4.109509782    -1.017001511    -0.189357663
C     5.491885903    -1.169926494    -0.187307794
C     6.312716954    -0.067224588     0.029636106
C     5.751293125     1.189426280     0.244130833
C     4.370258331     1.347267878     0.240418747
N    -1.821180357     0.072214197     0.971613021
C    -2.983957934     0.405500060     0.560906405
N    -0.871242178    -0.538155345     1.348972039
C    -3.919230603    -0.730464035     0.317273967
C    -4.456707194    -0.927877335    -0.958761153
C    -5.222873393    -2.058718678    -1.222082914
C    -5.453884909    -2.996406310    -0.218104073
C    -4.922606457    -2.799458732     1.054953260
C    -4.155057745    -1.670517029     1.323479509
C    -3.280583164     1.829444530     0.306049720
C    -4.549156141     2.227910133    -0.126709319
C    -4.810848947     3.571998070    -0.373030883
C    -3.818455151     4.528892276    -0.184067097
C    -2.559524732     4.138411731     0.269596835
C    -2.292257660     2.800760725     0.519330980
H     1.988443062    -3.742906143    -1.141894178
H     1.254051264    -1.572812524    -2.561502822
H    -1.321803933    -1.034731682    -2.001643663
H    -2.183856286    -2.873055622    -0.204361830
H    -0.131666942    -4.525159318     0.334218977
H     1.540685543     3.364793386    -0.491072537
H     1.058783745     5.242167467     1.033289521
H     0.559437807     4.809180558     3.424732503
H     0.595419335     2.487289383     4.295816203
H     1.090746390     0.604233778     2.784332473
H    -0.703343761     1.474929321    -1.230401651
H    -1.298498153     2.234738019    -3.494051430
H     0.416285149     2.257456181    -5.292651979
H     2.735884487     1.541127358    -4.796849342
H     3.348388513     0.793132647    -2.522674989
H     3.472074106    -1.881156119    -0.345241157
H     5.926604226    -2.151023853    -0.345614313
H     7.390889003    -0.187498325     0.038516399
H     6.389793807     2.048275635     0.420931514
H     3.941954262     2.328372127     0.417956715
H    -4.263749775    -0.203733440    -1.744690526
H    -5.634458040    -2.210686983    -2.214217424
H    -6.050702636    -3.877972048    -0.426465014
H    -5.108927186    -3.523412382     1.841130113
H    -3.734005386    -1.518041958     2.312876597
H    -5.336224308     1.493990006    -0.260298789
H    -5.798416337     3.871033759    -0.707761479
H    -4.028108606     5.575645732    -0.376863395
H    -1.782655605     4.876491735     0.439908288
H    -1.316400750     2.511540406     0.898352413
72
Tsrota_WB97X-D
RE   -0.434015896    -1.394085744    -0.003483056
P    -1.683470880     0.676362375    -0.075277926
N     1.727864486     0.209399267     0.929926637
C     2.913828609     0.144106353     0.438404159
N     0.802525501    -0.595942701     1.148029387
N     0.300080959    -1.055667569    -1.547837476
O     0.743656455    -0.907871598    -2.625783254
C     3.657162652     1.428807216     0.354647738
C     4.254769239     1.878673041    -0.826154837
C     4.897019966     3.111861100    -0.862187663
C     4.952734445     3.908590912     0.278131687
C     4.353074493     3.470394313     1.455504318
C     3.707650292     2.239893844     1.492587566
C     3.465406550    -1.202081532     0.100500250
C     4.145037038    -1.464071942    -1.091383276
C     4.580527293    -2.753614600    -1.383035406
C     4.357593765    -3.793144239    -0.486095995
C     3.695537621    -3.537845642     0.712776013
C     3.249149611    -2.254422044     0.999721188
C    -1.735966461    -3.285624649    -0.534094303
C    -2.409651449    -2.576136466     0.489653970
C    -1.584651536    -2.583951796     1.660086887
C    -0.398661218    -3.297923024     1.349218212
C    -0.468739165    -3.701111199    -0.017251129
C    -0.558164078     2.104915672    -0.088478358
C    -0.458525656     2.994972605     0.981561437
C     0.466482633     4.034930793     0.931988660
C     1.289161063     4.189554709    -0.177774534
C     1.185581714     3.306315883    -1.250090882
C     0.269492167     2.264423812    -1.207363660
C    -2.747582606     0.811769885     1.395653357
C    -2.167299094     0.653967869     2.662662266
C    -2.956928039     0.726405776     3.803322816
C    -4.330499014     0.939237723     3.689408349
C    -4.910112106     1.086558605     2.434088748
C    -4.122743213     1.027350610     1.285954642
C    -2.743857777     0.898864688    -1.531632695
C    -3.108559459    -0.184447514    -2.333104816
C    -3.947454110     0.006923225    -3.426670185
C    -4.422922666     1.280535287    -3.722851573
C    -4.056584817     2.367101512    -2.930209363
C    -3.216622800     2.181234595    -1.839405430
H     4.188933625     1.295339628    -1.736604008
H     5.352523330     3.451497641    -1.786618156
H     5.463341619     4.865588339     0.249019826
H     4.392613053     4.084251301     2.349360822
H     3.240799934     1.896695735     2.410090989
H     4.327071471    -0.676617418    -1.810568453
H     5.097806050    -2.942699162    -2.317623082
H     4.706822660    -4.794561450    -0.714658338
H     3.539379578    -4.336743800     1.430907261
H     2.740889814    -2.058820312     1.939582621
H    -2.096608550    -3.464618605    -1.537492441
H    -3.385890260    -2.115960326     0.413418934
H    -1.835357654    -2.133282358     2.609302555
H     0.437812031    -3.468346917     2.011475740
H     0.286305435    -4.262500706    -0.550330343
H    -1.098645516     2.888239970     1.850347567
H     0.541516709     4.724162272     1.766319625
H     2.020412397     4.989775708    -0.206374453
H     1.828267767     3.423874760    -2.115331071
H     0.199552387     1.579790342    -2.047199876
H    -1.099455061     0.471987336     2.753120153
H    -2.501980342     0.613946779     4.781857398
H    -4.946669670     0.989124202     4.580901670
H    -5.978378163     1.251357584     2.343060726
H    -4.583569960     1.149338947     0.311387883
H    -2.725534515    -1.175346758    -2.114248512
H    -4.222840064    -0.836656635    -4.050429530
H    -5.074246291     1.429936713    -4.577510275
H    -4.420176385     3.361249816    -3.166700173
H    -2.922091581     3.031350052    -1.231159707
72
4'+_WB97X-D
RE    0.116221169    -0.882008019     0.133927563
P    -1.984289536     0.348546535    -0.104961914
N     0.047192265    -1.351472745    -1.542624347
O    -0.009785641    -1.763045226    -2.641563275
C    -0.209813967    -3.019837648     0.963020356
C    -1.009108460    -2.121901777     1.722319547
C    -0.132133732    -1.247394117     2.448570349
C     1.190738496    -1.592859394     2.103961280
C     1.155775475    -2.672528284     1.161661770
C    -1.871877636     1.822952423    -1.157490189
C    -2.569502369     2.987373343    -0.827647719
C    -2.535568407     4.081554578    -1.687897710
C    -1.809670318     4.015891936    -2.872307900
C    -1.113874928     2.854226456    -3.201804457
C    -1.141397170     1.760171932    -2.347818059
C    -2.519241747     0.904234458     1.543245484
C    -1.754008925     1.873310382     2.207638812
C    -2.086629669     2.244893434     3.504569956
C    -3.172799276     1.652122514     4.148420257
C    -3.931992537     0.690136498     3.490654807
C    -3.609580263     0.315203203     2.188156902
C    -3.356405862    -0.632460216    -0.790818609
C    -3.230404220    -1.996846732    -1.060353432
C    -4.306033430    -2.711942456    -1.579431655
C    -5.512449245    -2.068038062    -1.831168155
C    -5.643584544    -0.704596122    -1.571893915
C    -4.571304706     0.013065906    -1.059104267
N     1.684948972     0.379889993     0.016602268
C     2.982352744     0.409261275    -0.121386115
N     0.670864650     1.106807288     0.219545008
C     3.640749741    -0.907685915    -0.320878439
C     4.483323601    -1.425762612     0.668774602
C     5.009892266    -2.707606104     0.543202344
C     4.704411232    -3.481516021    -0.575580907
C     3.888249406    -2.961202662    -1.577867699
C     3.364619684    -1.677522015    -1.453807348
C     3.714132493     1.678460479    -0.023016039
C     5.091032526     1.700134055    -0.296439802
C     5.807973961     2.885212373    -0.207781893
C     5.167569031     4.069123015     0.150905890
C     3.801447868     4.058716537     0.415251337
C     3.074585015     2.877010897     0.328551168
H    -0.574302595    -3.809278983     0.319702861
H    -2.088797099    -2.128764922     1.786725960
H    -0.441291622    -0.448184526     3.107263763
H     2.088728068    -1.090625637     2.436863514
H     2.017108268    -3.154411418     0.717087155
H    -3.131790064     3.050523966     0.098403233
H    -3.075363270     4.985617806    -1.427335279
H    -1.782116728     4.871056722    -3.539277378
H    -0.543096895     2.802749097    -4.122558636
H    -0.587241555     0.865439990    -2.608489363
H    -0.897101248     2.318246791     1.712159110
H    -1.497418994     2.999847347     4.014352296
H    -3.428115166     1.944918418     5.161385650
H    -4.781193815     0.232107655     3.986366929
H    -4.215202807    -0.427459268     1.678108497
H    -2.289487455    -2.505791575    -0.885190437
H    -4.196857384    -3.769750927    -1.793033607
H    -6.350075263    -2.625042808    -2.237319858
H    -6.580734944    -0.198414265    -1.776609630
H    -4.677740696     1.077382866    -0.872847801
H     4.720936144    -0.819664333     1.538743484
H     5.657842054    -3.103501357     1.318273365
H     5.115637923    -4.480830230    -0.673112520
H     3.667414319    -3.550363986    -2.461910012
H     2.736159442    -1.267869134    -2.238465706
H     5.598761771     0.786605561    -0.586743970
H     6.871052771     2.884684567    -0.424635450
H     5.729799701     4.994505767     0.218346198
H     3.293974602     4.978163051     0.688425314
H     2.008678966     2.888163768     0.526566107
72
TSReNd_WB97X-D
RE   -0.014933006    -0.206066448    -0.925093293
P     1.987910361     0.130234999     0.369107600
N    -0.080664025    -1.896206262    -0.474966869
O    -0.065356899    -3.067236598    -0.364754904
C     0.037331955    -0.648405388    -3.140972719
C     1.063436486     0.291044699    -2.817513442
C     0.418540365     1.509185874    -2.404390673
C    -0.979777555     1.291831417    -2.446896011
C    -1.229655072    -0.037513559    -2.894462493
C     1.788859411    -0.043696837     2.172142752
C     2.447344769     0.799667580     3.070432372
C     2.311855116     0.598267005     4.441265264
C     1.526134567    -0.444781222     4.920587895
C     0.874818149    -1.293164139     4.027846415
C     1.002732200    -1.093816506     2.659019073
C     2.578646823     1.826628287     0.067741450
C     1.846945472     2.899772679     0.594696214
C     2.184429321     4.203771007     0.253152804
C     3.243081083     4.447458344    -0.621570521
C     3.969892998     3.383947572    -1.147051897
C     3.641250575     2.074101086    -0.804194118
C     3.376082303    -0.970747716    -0.055013154
C     3.264741108    -1.935485881    -1.058127253
C     4.344331901    -2.762796953    -1.356773691
C     5.538317533    -2.628803399    -0.656917719
C     5.654406690    -1.671272038     0.349943896
C     4.578329658    -0.848478597     0.654245915
N    -1.824226787     0.303025065     0.591108585
C    -3.086953093     0.040524304     0.564628435
N    -0.811326927     0.925950687     0.739658274
C    -3.468857578    -1.378236559     0.406506313
C    -4.405542773    -1.754945860    -0.563354516
C    -4.697312455    -3.099376782    -0.760386147
C    -4.057015128    -4.074828532     0.002269596
C    -3.126942485    -3.703589922     0.968585509
C    -2.836760393    -2.359624379     1.174150342
C    -4.020170840     1.188447096     0.578017068
C    -5.378141317     0.971244163     0.843145059
C    -6.267688754     2.039055794     0.847583394
C    -5.819187698     3.331864442     0.592728147
C    -4.467846126     3.555559472     0.341977306
C    -3.572185901     2.493852829     0.337828352
H     0.190972891    -1.658447560    -3.497384605
H     2.126547776     0.146009166    -2.949437834
H     0.917677465     2.417850142    -2.098558303
H    -1.742261662     1.997489899    -2.143567014
H    -2.199179600    -0.496887051    -3.026195244
H     3.058777529     1.619714831     2.707622027
H     2.821609240     1.259620048     5.133773422
H     1.421532842    -0.598407396     5.989414467
H     0.266428186    -2.111263023     4.398822554
H     0.494267450    -1.763573011     1.972889032
H     1.015156049     2.712342503     1.267038114
H     1.621927336     5.032193563     0.670884790
H     3.503020922     5.466533191    -0.887851615
H     4.798172925     3.570585236    -1.822323517
H     4.217239699     1.250233924    -1.213755923
H     2.332520129    -2.055373115    -1.598883069
H     4.247957927    -3.514678750    -2.132686002
H     6.378913822    -3.273906453    -0.889845083
H     6.582801698    -1.570388390     0.901693594
H     4.672652691    -0.111824659     1.446549272
H    -4.898954706    -0.995134547    -1.161822698
H    -5.423069715    -3.387484586    -1.513585880
H    -4.286931464    -5.123238095    -0.155233333
H    -2.628504441    -4.459999029     1.564968898
H    -2.122116686    -2.063345638     1.936969524
H    -5.734947218    -0.030164179     1.056637482
H    -7.316209587     1.858143545     1.058924834
H    -6.516932232     4.162243429     0.598373783
H    -4.108231714     4.561713278     0.153792065
H    -2.517966112     2.689451417     0.160383239
72
sc-5+_WB97X-D
RE    0.234237966    -1.124366799    -0.906797083
P     1.444090309     0.378757814     0.511144771
O    -0.410391757    -2.870858939     1.343767927
N    -0.186586168    -2.134583562     0.456590383
N    -1.258364644     1.497756461    -1.278876942
N    -1.416058236     0.221589855    -0.834961167
C     1.306301333    -0.493501878    -2.847572564
C     2.014507046    -1.552949437    -2.166164644
C     1.162193466    -2.699138346    -2.178259789
C    -0.056149927    -2.359838156    -2.856722748
C     0.054548762    -1.008979018    -3.267774451
C     0.449178143     1.416347829     1.641714671
C    -0.671194549     0.832622845     2.244017355
C    -1.433841743     1.555325849     3.154130240
C    -1.092674658     2.867579211     3.468514364
C     0.028670672     3.449888180     2.885783398
C     0.802142721     2.726826692     1.982821964
C     2.446771401     1.534381600    -0.498279792
C     3.740964768     1.161028472    -0.870426065
C     4.460112818     1.925627181    -1.785462174
C     3.898662657     3.074544697    -2.334248786
C     2.619159291     3.469396984    -1.949739713
C     1.897573121     2.705170980    -1.038014892
C     2.666150415    -0.434653975     1.599873350
C     2.995615952    -1.780924190     1.429650222
C     3.958326660    -2.374949435     2.241581315
C     4.596102538    -1.628028746     3.225860468
C     4.270467767    -0.284160435     3.402027740
C     3.309874206     0.311059312     2.594966129
C    -2.634392122     0.124742640    -0.309581961
C    -3.178091956    -1.115460162     0.262751756
C    -3.220698547    -2.296367677    -0.483688506
C    -3.733204307    -3.457442156     0.079707855
C    -4.214286738    -3.446079842     1.387552911
C    -4.194809627    -2.267697735     2.127393708
C    -3.683421283    -1.102728624     1.565411565
C    -2.357129484     2.251766824    -1.008544797
C    -3.275683292     1.394486172    -0.380152860
C    -4.537026023     1.878219123     0.012821506
C    -4.819042618     3.204943159    -0.222500268
C    -3.875970737     4.054504945    -0.850219806
C    -2.639774905     3.601898211    -1.260604730
H    -0.377176696     1.769815580    -1.683651107
H     1.693559248     0.497028656    -3.042880354
H     3.037776732    -1.514724436    -1.822922133
H     1.404352217    -3.672449480    -1.773158735
H    -0.890500183    -3.019648652    -3.044982874
H    -0.724441387    -0.443954568    -3.762907711
H    -0.947635074    -0.191148161     2.013590786
H    -2.292004708     1.088800125     3.626824972
H    -1.693088624     3.431692625     4.174383321
H     0.308858460     4.466970449     3.138794140
H     1.682981905     3.189759415     1.549982415
H     4.193943809     0.273336612    -0.439364542
H     5.464203172     1.624127156    -2.064494852
H     4.460785667     3.669426985    -3.046056040
H     2.187572246     4.381100268    -2.349939381
H     0.920843822     3.051461895    -0.711178163
H     2.495626927    -2.369148967     0.667945784
H     4.203784168    -3.422999845     2.106777184
H     5.344063007    -2.091940013     3.860287127
H     4.762899314     0.299241763     4.172666084
H     3.056318671     1.355454489     2.747193476
H    -2.853693157    -2.295258490    -1.504663628
H    -3.764718830    -4.372250687    -0.502544385
H    -4.610938465    -4.355318510     1.826503391
H    -4.575338051    -2.255596060     3.143076298
H    -3.662129439    -0.180151594     2.137572629
H    -5.258807692     1.218553394     0.482186631
H    -5.780286045     3.612703402     0.069251913
H    -4.138627583     5.093742447    -1.017608281
H    -1.926775299     4.256282738    -1.749215587
72
ac-5+_WB97X-D
P     1.240782135     0.190329230     0.651735796
O     0.897360915    -3.592642974     0.316302266
N     0.656220142    -2.583679582    -0.241867464
C     0.797851842     0.366479746    -2.866492864
C     2.017932610    -0.315266009    -2.512226399
C     1.842859500    -1.691664376    -2.834004476
C     0.535653608    -1.868984038    -3.393722715
C    -0.091754496    -0.602174210    -3.411549296
C     0.076303799     0.705136682     1.962097075
C    -0.889520893    -0.212732078     2.386648115
C    -1.784919593     0.123588229     3.395494537
C    -1.709781561     1.376234370     4.002000130
C    -0.734906809     2.286307863     3.600257556
C     0.154397803     1.955675444     2.581303652
C     2.056856912     1.731900106     0.105202469
C     3.433005825     1.926494475     0.241863431
C     4.020755681     3.098007775    -0.232681159
C     3.241786806     4.081070800    -0.833907317
C     1.866120317     3.894897674    -0.960930567
C     1.277737698     2.725379742    -0.497997520
C     2.542402384    -0.713216643     1.569169130
C     3.442524550    -1.528384638     0.873342375
C     4.474164536    -2.172491876     1.545681111
C     4.612077736    -2.016375120     2.922538243
C     3.719631452    -1.210122159     3.621963174
C     2.690423711    -0.556962116     2.950465385
RE    0.420193356    -1.130951756    -1.182670203
N    -2.274653020    -2.035206699    -0.221268593
N    -1.636354331    -0.889255892    -0.596475392
C    -2.485579379     0.115758546    -0.394368999
C    -2.225665343     1.537273235    -0.680670030
C    -2.311524380     2.459229741     0.367790935
C    -2.144237153     3.817319489     0.120397851
C    -1.911061240     4.268630560    -1.176815860
C    -1.851016891     3.357532337    -2.229405048
C    -2.014498590     1.997922490    -1.982534584
C    -3.520570643    -1.778255265     0.255378593
C    -3.698561206    -0.390166013     0.152275750
C    -4.907524431     0.201129653     0.563983051
C    -5.883006974    -0.623468732     1.076135670
C    -5.681713546    -2.022371357     1.177362198
C    -4.511272513    -2.627433746     0.771797855
H     0.619580805     1.427536916    -2.779033421
H     2.920202811     0.154408242    -2.146939781
H     2.577700131    -2.473487891    -2.695683514
H     0.108370997    -2.797905556    -3.743664618
H    -1.102629774    -0.425131460    -3.751445970
H    -0.944360929    -1.194658285     1.926150426
H    -2.539696491    -0.591033235     3.706340261
H    -2.406257149     1.639598752     4.791253978
H    -0.666260439     3.257574289     4.079036299
H     0.904082082     2.674525848     2.268095237
H     4.049534554     1.171979441     0.718705574
H     5.090660028     3.241469575    -0.124496407
H     3.703776483     4.992236492    -1.199295230
H     1.246961779     4.658788883    -1.420138652
H     0.208222603     2.585857489    -0.599234426
H     3.336357340    -1.661430224    -0.198569323
H     5.165335173    -2.802610167     0.996013536
H     5.412423891    -2.525435351     3.449189926
H     3.821547979    -1.087952886     4.695053462
H     2.002359158     0.069368602     3.507767322
H    -1.791748310    -2.914724024    -0.300145690
H    -2.492727312     2.104482127     1.377204426
H    -2.197245813     4.522680759     0.942749178
H    -1.790480614     5.329596524    -1.369711825
H    -1.694350696     3.706284867    -3.244794479
H    -2.009674310     1.294428729    -2.806233262
H    -5.055004330     1.272335504     0.478592963
H    -6.826641591    -0.204000331     1.406315617
H    -6.477683545    -2.636726999     1.584768823
H    -4.366191775    -3.698877611     0.848191354
72
Tsrotb_WB97X-D
P    -1.478447004     0.396986337    -0.449383131
O     0.444736930    -2.729935866    -1.426771679
N     0.215094039    -2.047145186    -0.500963844
C     0.006677397    -1.186840319     3.257909946
C    -1.238054132    -0.600036631     2.902189493
C    -1.998649469    -1.588281807     2.171834088
C    -1.188550031    -2.759573805     2.086071578
C     0.053790552    -2.509923299     2.759690218
C    -0.479696508     1.709979769    -1.245206520
C    -0.750142244     3.075997478    -1.137914529
C     0.117176620     4.006631296    -1.707804751
C     1.247063889     3.580762839    -2.397441230
C     1.503130073     2.218096895    -2.535689891
C     0.648235433     1.286870790    -1.961305606
C    -2.829668537     1.243310601     0.456967270
C    -2.550914948     2.174565419     1.466770237
C    -3.574794273     2.760450799     2.200330238
C    -4.900031205     2.413498233     1.943862647
C    -5.189462332     1.489769153     0.946716687
C    -4.162692404     0.910221599     0.203575648
C    -2.316946619    -0.420655770    -1.848950719
C    -2.725740651    -1.753138128    -1.742667794
C    -3.420131970    -2.356974895    -2.785580425
C    -3.706067862    -1.635627649    -3.941141409
C    -3.301079211    -0.307728106    -4.052636204
C    -2.610504771     0.301183939    -3.010916666
RE   -0.223975831    -1.116137774     0.914841351
N     1.285790528     1.511109687     1.325772988
N     1.429489627     0.231986164     0.869915748
C     2.643608703     0.122520155     0.343664372
C     3.176620437    -1.127511777    -0.216116280
C     3.256535091    -2.288915737     0.556776449
C     3.749342894    -3.461485036    -0.000554843
C     4.169851460    -3.480182701    -1.329239638
C     4.108141283    -2.321528487    -2.097326363
C     3.617337214    -1.144711770    -1.541558568
C     2.366760987     2.268537544     0.975765298
C     3.286030666     1.395133959     0.375708530
C     4.529503380     1.874254609    -0.071004782
C     4.788506274     3.219594594     0.075468327
C     3.841370536     4.087241263     0.668948050
C     2.624942635     3.634957740     1.137949227
H     0.814557028    -0.682384362     3.771303686
H    -1.591724193     0.378820835     3.189376053
H    -3.023703820    -1.484342210     1.845939983
H    -1.470889721    -3.692259036     1.616665406
H     0.871042323    -3.207720667     2.871549769
H    -1.638003574     3.421964394    -0.619423100
H    -0.098282420     5.066129663    -1.616673735
H     1.924151629     4.307346726    -2.833610551
H     2.375097313     1.882772517    -3.087746287
H     0.862083357     0.225889014    -2.062326200
H    -1.528301732     2.471867107     1.686230247
H    -3.339838891     3.487365496     2.970731419
H    -5.700989665     2.866156852     2.518420596
H    -6.218740093     1.218715724     0.737221112
H    -4.406722568     0.198222653    -0.577394693
H    -2.498813689    -2.319318835    -0.844871213
H    -3.730417751    -3.392708515    -2.698163952
H    -4.241925261    -2.109194554    -4.757082093
H    -3.521158046     0.255250811    -4.953401457
H    -2.296396120     1.335775847    -3.105552691
H     0.340958765     1.835009567     1.445168269
H     2.934848425    -2.262416067     1.592843429
H     3.813015555    -4.361540743     0.601829679
H     4.551433247    -4.398232823    -1.763218679
H     4.438365411    -2.334375677    -3.130419491
H     3.559387406    -0.238787220    -2.137998548
H     5.253024374     1.200770459    -0.517760204
H     5.734791058     3.626968617    -0.262414031
H     4.083396607     5.140770687     0.761743793
H     1.905142379     4.304077354     1.594925704
72
sc-5'+_WB97X-D
P     0.876387519     0.619782278     0.651925945
O     2.551079533    -2.828680389     0.306406542
N     2.016788338    -1.989225853    -0.326982298
C     1.331457630     1.150478270    -2.680766189
C     2.634301956     0.865441487    -2.125701649
C     3.036569198    -0.406264001    -2.646951704
C     1.989951317    -0.910990276    -3.491430655
C     0.960846407     0.072919506    -3.506841316
C    -0.359558405     0.018952339     1.859554548
C    -0.138654574    -1.254914389     2.400155522
C    -0.969649176    -1.745493446     3.396384761
C    -2.031417844    -0.971194145     3.863931887
C    -2.253757831     0.293000726     3.331315226
C    -1.421065420     0.791397766     2.329260504
C     0.390531407     2.331233334     0.231956289
C     1.240747416     3.411085880     0.478512933
C     0.867514242     4.696482065     0.089015040
C    -0.355118793     4.913482646    -0.536809013
C    -1.207348790     3.838248429    -0.786155813
C    -0.832445984     2.553697440    -0.414962887
C     2.349196639     0.806981066     1.725568868
C     3.623021623     0.419665587     1.306679832
C     4.723410629     0.600583499     2.140894331
C     4.558867973     1.171784582     3.397593306
C     3.289757532     1.558871456     3.825062116
C     2.190240684     1.374164294     2.997422176
RE    1.321327547    -0.717843783    -1.292690044
N    -0.746956259    -1.562945833    -1.455469122
N    -1.698359725    -0.503967803    -1.620629460
C    -2.655025707    -0.689051045    -0.760095783
C    -3.738589631     0.300042175    -0.656387404
C    -4.411610200     0.503163705     0.551889912
C    -5.392500377     1.484153781     0.647923874
C    -5.709222019     2.265929839    -0.458992067
C    -5.040786318     2.068358018    -1.666595309
C    -4.059211154     1.091640027    -1.766893930
C    -1.272683555    -2.458109394    -0.461010083
C    -2.471246901    -1.924771332    -0.001742178
C    -3.232183810    -2.632778106     0.928953861
C    -2.742017860    -3.852535054     1.375707188
C    -1.522174328    -4.360053554     0.910176984
C    -0.760025180    -3.668860766    -0.025871874
H     0.738994596     2.032603089    -2.487879426
H     3.235614962     1.545689223    -1.539758631
H     3.982364980    -0.897031687    -2.459670180
H     2.013281149    -1.826769699    -4.064516682
H     0.005245145    -0.018664829    -4.006778376
H     0.692093337    -1.860879067     2.049952422
H    -0.789440505    -2.731849364     3.809834974
H    -2.676572710    -1.351978072     4.649019069
H    -3.071168193     0.905121534     3.699372381
H    -1.599651386     1.784108730     1.930620093
H     2.192555193     3.258164258     0.975851728
H     1.535993087     5.528868443     0.281907628
H    -0.643936044     5.916801963    -0.831934820
H    -2.164847417     3.993947135    -1.272835608
H    -1.485301460     1.720911328    -0.646730411
H     3.760300758    -0.036456733     0.333077648
H     5.707621152     0.288649019     1.807892961
H     5.416219889     1.311023921     4.047760743
H     3.156114627     1.999502423     4.807312177
H     1.203816052     1.669380294     3.342283101
H    -0.685979405    -2.041833799    -2.354237341
H    -4.140012772    -0.073243275     1.428434147
H    -5.907240423     1.640531469     1.589967230
H    -6.477963479     3.027748177    -0.382976399
H    -5.292698653     2.670940219    -2.532875203
H    -3.537663484     0.927848289    -2.703730105
H    -4.186616147    -2.259735394     1.279782162
H    -3.314811375    -4.426473004     2.095679321
H    -1.166827824    -5.315741559     1.280036940
H     0.185470025    -4.057668502    -0.386191310
72
ac-5'+_WB97X-D
RE    0.859085077    -1.621291593     0.090684953
P     1.195071058     0.740612692     0.303262891
O    -0.279633745    -1.738722140     2.772720212
N     0.137097724    -1.680064356     1.679314772
N    -1.106563819    -1.538294425    -1.007037648
N    -2.216087123    -1.522378580    -0.092697779
C     2.543822547    -1.863311075    -1.491981118
C     3.037463661    -1.943137394    -0.135483554
C     2.447267224    -3.107686825     0.452405058
C     1.588325072    -3.730875997    -0.514993323
C     1.675085541    -2.954827015    -1.702956601
C    -0.261127973     1.838968261     0.172183684
C    -1.278740303     1.617217512     1.109256049
C    -2.383192012     2.456827171     1.152740645
C    -2.497625422     3.506665877     0.242275866
C    -1.498146168     3.720275275    -0.700153829
C    -0.374069629     2.897105521    -0.729682795
C     2.462486936     1.377671594    -0.855074799
C     3.748107302     1.683388492    -0.401542354
C     4.736006063     2.074395986    -1.303266794
C     4.449286391     2.172602125    -2.660189078
C     3.167193895     1.875168302    -3.119190751
C     2.183231460     1.472618600    -2.224059429
C     1.854931208     1.199462090     1.949830038
C     2.479795639     0.259716851     2.772616398
C     3.028149997     0.646861483     3.992174414
C     2.957661949     1.975360854     4.397423034
C     2.338154292     2.919430948     3.581104386
C     1.788677221     2.535765484     2.364212333
C    -3.040637437    -0.595957756    -0.473876728
C    -4.299075012    -0.392824338     0.264112870
C    -4.794526572    -1.432591276     1.061225738
C    -5.980064756    -1.270627808     1.764860483
C    -6.685548768    -0.071984157     1.680940334
C    -6.197444000     0.967199489     0.894200061
C    -5.010733160     0.808581731     0.187780122
C    -1.386166737    -0.565180600    -2.023542484
C    -2.578532002     0.069418808    -1.697703450
C    -3.087903008     1.049769172    -2.550381342
C    -2.372035717     1.357450492    -3.700419009
C    -1.182173554     0.690844405    -4.014895866
C    -0.669064284    -0.294043744    -3.176529360
H    -1.114110745    -2.477978043    -1.405293183
H     2.811320870    -1.106553965    -2.215116311
H     3.808936114    -1.319002867     0.291991233
H     2.639634054    -3.480103383     1.449698696
H     1.030125058    -4.646643064    -0.384234592
H     1.127320384    -3.148969134    -2.617211206
H    -1.201185281     0.798950434     1.819949391
H    -3.158744012     2.285281223     1.891113146
H    -3.361193649     4.163470882     0.277599134
H    -1.578607546     4.541910649    -1.404248763
H     0.415990762     3.103010011    -1.442327038
H     3.984266879     1.621832486     0.655465652
H     5.730739520     2.307588695    -0.938534336
H     5.219254055     2.482216507    -3.358857031
H     2.934165045     1.956967265    -4.176017790
H     1.191332677     1.233631689    -2.591495569
H     2.536390685    -0.778974828     2.467107647
H     3.504452605    -0.092743616     4.626989235
H     3.381610293     2.275911922     5.349833682
H     2.279291871     3.956323249     3.894445031
H     1.303934404     3.277746479     1.737438086
H    -4.244361116    -2.365195327     1.118005742
H    -6.357657734    -2.082833359     2.376612363
H    -7.613960128     0.051661543     2.228564826
H    -6.739904824     1.904647070     0.831946806
H    -4.619642988     1.640119922    -0.385249152
H    -4.027058465     1.547090055    -2.346185236
H    -2.750316636     2.115113955    -4.377587247
H    -0.657190192     0.938458674    -4.931441527
H     0.250624674    -0.818628432    -3.412606745
71
sc-6_WB97X-D
RE    0.977696260    -1.413725217    -0.678797151
P     1.324487543     0.731076854     0.310229702
O     2.031437064    -2.727837023     1.713038804
N     1.569519148    -2.186408781     0.762535447
N    -1.024780916    -1.186999426    -0.196174296
C     1.054877021    -0.654621895    -2.895029464
N    -1.705056804    -0.061325385    -0.508046554
C     0.121884306    -1.706887603    -2.885350330
C     0.756078895    -2.893348136    -2.422526199
C     2.132378418    -2.558981807    -2.170177092
C     2.326392825    -1.167118130    -2.445726139
C     2.928027603     0.888860978     1.187606345
C     3.107444837     1.861139274     2.177736449
C     4.340277236     2.007248219     2.803478414
C     5.406251358     1.183754741     2.449050910
C     5.234496988     0.211831218     1.468670030
C     4.000743525     0.063646101     0.841954469
C     1.350057852     2.107282040    -0.898845156
C     2.501309774     2.855123650    -1.147285931
C     2.482707747     3.867878086    -2.105547218
C     1.316330211     4.142701060    -2.810423571
C     0.163465908     3.397251844    -2.563340278
C     0.177320635     2.378910033    -1.618142328
C     0.102088110     1.247654731     1.571035796
C    -0.345433312     2.565180676     1.687576029
C    -1.303727713     2.896460099     2.642213506
C    -1.822361697     1.914361452     3.479494443
C    -1.365417379     0.602473560     3.378262004
C    -0.401398537     0.270672543     2.435058766
C    -2.970348634    -0.204968143    -0.137634335
C    -3.940349834     0.879777559    -0.340637537
C    -3.531436388     2.216617115    -0.257264336
C    -4.439946766     3.248416563    -0.458103589
C    -5.775880064     2.965137055    -0.735815708
C    -6.192961976     1.639639625    -0.817753363
C    -5.282310617     0.605051129    -0.626234253
C    -1.873104448    -2.078679150     0.390975851
C    -3.153528851    -1.486089039     0.462781994
C    -4.209115912    -2.174274335     1.088928111
C    -3.965733688    -3.433186047     1.596332621
C    -2.682366706    -4.022790409     1.501245192
C    -1.626412127    -3.363022051     0.910051950
H     0.847634904     0.371275528    -3.162278073
H    -0.936267463    -1.598849588    -3.079666072
H     0.298368419    -3.866917863    -2.328745472
H     2.896092178    -3.252451845    -1.844679181
H     3.261041896    -0.625326768    -2.444651348
H     2.279278027     2.500698173     2.465891550
H     4.466631263     2.761758946     3.573319541
H     6.366871076     1.295735505     2.941994769
H     6.058426291    -0.439719627     1.195805884
H     3.861767341    -0.704145412     0.087930158
H     3.413767717     2.654046571    -0.595409291
H     3.383389306     4.443234194    -2.295254754
H     1.303598530     4.934788640    -3.552727248
H    -0.750567062     3.606055065    -3.110558610
H    -0.705480488     1.768363254    -1.436250096
H     0.036004881     3.331705679     1.019948328
H    -1.656757226     3.920105200     2.717447929
H    -2.586181515     2.169159447     4.207203990
H    -1.771422765    -0.170087017     4.022645701
H    -0.068129081    -0.757959929     2.347195641
H    -2.497127286     2.432247889    -0.011995338
H    -4.106603489     4.279742673    -0.386721185
H    -6.486544984     3.771918389    -0.886735443
H    -7.230086771     1.408519634    -1.041644183
H    -5.607130176    -0.426332849    -0.723731792
H    -5.189441017    -1.717846858     1.185174983
H    -4.764805669    -3.981953069     2.084942325
H    -2.526050053    -5.014419428     1.915371254
H    -0.635867402    -3.802890298     0.860307746
71
ac-6_WB97X-D
RE    0.678450090     0.551276813     1.470632800
P     1.419283173     0.097772715    -0.749377138
O     0.035855074     3.296878889     0.715448161
N     0.260166619     2.176261183     1.008696708
C     1.941349082    -1.142199857     2.466221608
C     0.784991243    -1.013531433     3.264251328
C     0.703879574     0.313663965     3.761194918
C     1.859730785     1.016398212     3.270752558
C     2.632992608     0.124273298     2.460088193
C     2.380756189     1.479203822    -1.489767587
C     2.532301210     1.572981808    -2.877105032
C     3.302937051     2.587880872    -3.432398145
C     3.931260764     3.519520269    -2.609508585
C     3.784072695     3.434044923    -1.229031421
C     3.010227598     2.420303036    -0.671391916
C     2.611710924    -1.297080546    -0.803629777
C     3.976753926    -1.043394383    -0.642732161
C     4.881963980    -2.095004456    -0.530334114
C     4.435545151    -3.411764116    -0.585207668
C     3.078592276    -3.672734146    -0.758799188
C     2.170717842    -2.623875497    -0.865288682
C     0.152407808    -0.249965206    -2.023482025
C     0.310377343    -1.184256882    -3.051931027
C    -0.710009344    -1.384311903    -3.976884410
C    -1.891523935    -0.654118351    -3.884138357
C    -2.043717971     0.296115764    -2.878808178
C    -1.023048671     0.504658038    -1.958819454
N    -1.189990647    -0.291683360     1.022427126
N    -2.259193135     0.524955621     0.878395301
C    -3.286142274    -0.186194556     0.430292765
C    -4.559165666     0.469160454     0.101471968
C    -4.972636263     1.610166694     0.799796202
C    -6.162014436     2.247939350     0.469928052
C    -6.963311288     1.756970247    -0.559486168
C    -6.557267109     0.628203099    -1.265205199
C    -5.362544990    -0.007842293    -0.941452773
C    -1.549332729    -1.563953842     0.690253716
C    -2.906938836    -1.553813397     0.293916680
C    -3.541485036    -2.754836919    -0.068223084
C    -2.812094892    -3.925994268    -0.049125918
C    -1.456050402    -3.927050807     0.349284652
C    -0.817952715    -2.765317550     0.731579926
H     2.263617722    -2.031480620     1.942727562
H     0.024071691    -1.772233712     3.389331101
H    -0.068064262     0.707879099     4.405073848
H     2.115555998     2.040884244     3.505284852
H     3.607096216     0.308784107     2.031335531
H     2.037359301     0.858222222    -3.526626746
H     3.408335012     2.654134981    -4.510549276
H     4.528748594     4.314197716    -3.045119995
H     4.262868230     4.162507208    -0.582556703
H     2.886678707     2.360177977     0.405010336
H     4.337346516    -0.020027724    -0.607513437
H     5.938758152    -1.882129572    -0.404098029
H     5.141828951    -4.231230314    -0.498099874
H     2.721492958    -4.696431667    -0.811516690
H     1.115288720    -2.841291492    -0.988943557
H     1.225372871    -1.761582771    -3.134570863
H    -0.582400289    -2.118526231    -4.766092474
H    -2.692563280    -0.825642641    -4.596459352
H    -2.963914090     0.864548729    -2.790475598
H    -1.164542176     1.231338686    -1.166854812
H    -4.343908343     1.986501168     1.599817516
H    -6.468767547     3.131402712     1.021940881
H    -7.894790922     2.254144120    -0.812100658
H    -7.167412000     0.245562060    -2.078096859
H    -5.031806004    -0.864628783    -1.520688134
H    -4.592068358    -2.765268400    -0.341250348
H    -3.285518697    -4.863004955    -0.324629430
H    -0.911573831    -4.866935078     0.373726903
H     0.212196858    -2.779448492     1.067281978
71
Tsrotc_WB97X-D
RE   -1.331441839    -0.904997812    -1.149655723
P    -0.964729693     0.834300374     0.480037429
O    -0.838853338     0.768619633    -3.485798640
N    -0.952885092     0.126291934    -2.504232673
N     0.692186996    -1.380161621    -0.722236253
C    -3.387576425    -1.512248513    -0.315140947
N     1.602412902    -0.435845421    -1.039538450
C    -2.443155825    -2.545400760    -0.017666856
C    -1.982315574    -3.088212730    -1.268414054
C    -2.648446291    -2.397404320    -2.309659894
C    -3.514517922    -1.421810364    -1.723055950
C    -2.486265060     1.259226488     1.416526061
C    -2.557300929     1.251538811     2.808960148
C    -3.746856312     1.591695745     3.453202194
C    -4.866126380     1.954211100     2.713511074
C    -4.798232214     1.978427880     1.320239295
C    -3.618014884     1.629584585     0.677414395
C     0.270645619     0.427297316     1.769576307
C     0.111415899    -0.765181973     2.482533421
C     1.054991657    -1.161235841     3.420893361
C     2.181049049    -0.373132295     3.643919580
C     2.350248823     0.811761138     2.935596347
C     1.399406650     1.213663375     2.001209283
C    -0.427931784     2.469483789    -0.157196412
C    -0.952781897     3.659729748     0.357581524
C    -0.478982362     4.886582500    -0.096856882
C     0.528229791     4.936257699    -1.056226454
C     1.061331959     3.753995614    -1.560979195
C     0.584498312     2.523708609    -1.121539559
C     2.765628606    -0.726563736    -0.474411128
C     3.891223619     0.204932425    -0.614903997
C     4.010847128     0.996591493    -1.764615310
C     5.037514930     1.925400423    -1.881149886
C     5.970350389     2.075436406    -0.856550203
C     5.861178951     1.292419872     0.289127519
C     4.827890510     0.368605586     0.412144022
C     1.292826201    -2.319847631     0.064810006
C     2.646038916    -1.938803730     0.257395511
C     3.507066131    -2.733603687     1.033810776
C     3.005633341    -3.869137284     1.631994743
C     1.652514782    -4.237672165     1.452571259
C     0.794984179    -3.489517235     0.675609531
H    -3.926504484    -0.918792345     0.408763993
H    -2.185064121    -2.895476190     0.970551042
H    -1.270627787    -3.889346861    -1.404764329
H    -2.504047667    -2.562462812    -3.368437389
H    -4.143450121    -0.725757482    -2.260303063
H    -1.685645237     0.981373463     3.395401619
H    -3.792089039     1.575902007     4.537524068
H    -5.789790275     2.220452347     3.217528703
H    -5.666400434     2.267836369     0.736560392
H    -3.564851868     1.638538900    -0.408435870
H    -0.745449909    -1.402237012     2.281184599
H     0.931723463    -2.103101023     3.944454782
H     2.932061292    -0.691843359     4.359828278
H     3.233397626     1.422525510     3.092573900
H     1.554778108     2.126827394     1.437617299
H    -1.728525814     3.637731558     1.115123733
H    -0.895752503     5.804419056     0.305895480
H     0.899673260     5.895003310    -1.404902513
H     1.858133618     3.781270126    -2.297241385
H     1.019613830     1.598552751    -1.488513442
H     3.288622130     0.865981185    -2.564322695
H     5.116802991     2.529284573    -2.780467618
H     6.775509176     2.797514139    -0.950940203
H     6.578001692     1.407984631     1.096873884
H     4.721859881    -0.207122319     1.326043467
H     4.551219042    -2.461762488     1.152911246
H     3.652593410    -4.495976551     2.237484416
H     1.282830793    -5.140304006     1.930790181
H    -0.232784082    -3.802305828     0.551718279
71
sc-7_WB97X-D
RE    0.199133227    -1.239982639    -0.926272283
P     1.400179069     0.309247146     0.445324156
O    -0.509502402    -2.825481625     1.421132785
N    -0.259372942    -2.150052189     0.482132534
N    -0.924512960     1.449161073    -1.396922805
N    -1.295963850     0.237865890    -0.928750716
C     1.404499693    -0.795227224    -2.878959015
C     1.918335243    -1.940661745    -2.166659912
C     0.880444301    -2.927783827    -2.179339781
C    -0.261701514    -2.389402042    -2.866318029
C     0.092707436    -1.080720507    -3.297694579
C     0.364344419     1.506793454     1.364268784
C    -0.657132930     0.978816813     2.161083259
C    -1.506062672     1.828876596     2.859623834
C    -1.360910574     3.208597090     2.751180422
C    -0.343570501     3.736818777     1.963705911
C     0.523708462     2.890068223     1.280211113
C     2.650557892     1.307880249    -0.449055326
C     4.012018450     1.217107608    -0.153643851
C     4.937500477     1.963060722    -0.881448213
C     4.510250190     2.807454660    -1.899837591
C     3.151359771     2.901613527    -2.197384113
C     2.222927334     2.153158077    -1.483205786
C     2.363723130    -0.493411764     1.782912684
C     2.795448248    -1.814464154     1.646615364
C     3.567586226    -2.408968589     2.640290292
C     3.912552029    -1.688638420     3.779398417
C     3.483612689    -0.371190711     3.924328927
C     2.712641827     0.224284643     2.932547933
C    -2.518850002     0.266342633    -0.357361699
C    -3.193344780    -0.899988422     0.229310077
C    -3.309667536    -2.106579124    -0.469783134
C    -3.948502314    -3.198971079     0.102548618
C    -4.500995144    -3.098848076     1.377584121
C    -4.413521625    -1.896584074     2.072399772
C    -3.763910904    -0.806144035     1.502836285
C    -1.936742491     2.285844802    -1.096505143
C    -2.979073307     1.595347495    -0.426458247
C    -4.131707323     2.285179367     0.007511292
C    -4.199249666     3.639679750    -0.214194306
C    -3.146929977     4.331618339    -0.876897958
C    -2.026765839     3.678078463    -1.327520061
H     1.927329035     0.136711233    -3.032975663
H     2.932601169    -2.064443543    -1.815828335
H     0.946985599    -3.921917515    -1.758099945
H    -1.190606032    -2.901219755    -3.069684301
H    -0.576541104    -0.369530737    -3.761883118
H    -0.801315226    -0.096343992     2.226756691
H    -2.293059850     1.410561844     3.479189383
H    -2.042766447     3.870162919     3.275430361
H    -0.227426344     4.811683671     1.871553795
H     1.308833726     3.312646305     0.663015791
H     4.357888331     0.566772941     0.642673105
H     5.994111071     1.882658395    -0.646261957
H     5.232857804     3.389920869    -2.462977473
H     2.812175369     3.557625252    -2.993171493
H     1.160255403     2.192738241    -1.718957389
H     2.514641288    -2.379408037     0.763691561
H     3.891163372    -3.438646805     2.526949337
H     4.509822917    -2.154136541     4.557192635
H     3.745408817     0.192778248     4.813900346
H     2.375063017     1.249055188     3.052718124
H    -2.890258547    -2.176315767    -1.467551503
H    -4.023884255    -4.130298591    -0.450569742
H    -4.999915623    -3.952938924     1.824614578
H    -4.844133196    -1.809044021     3.065267049
H    -3.681267982     0.128983838     2.047553430
H    -4.939427771     1.756792428     0.505774735
H    -5.070198891     4.198408613     0.114743166
H    -3.240755848     5.403080583    -1.029167041
H    -1.223762681     4.204459064    -1.834154978
71
ac-7_WB97X-D
P     1.205764493     0.168648577     0.640332513
O     0.939828110    -3.573033918     0.320760310
N     0.670599543    -2.574956020    -0.239967288
C     0.724027692     0.369361550    -2.893699028
C     1.955593882    -0.313594579    -2.580917082
C     1.760058170    -1.692949012    -2.885807369
C     0.429480095    -1.868839662    -3.392712294
C    -0.190951355    -0.600300992    -3.390947679
C     0.054222399     0.670094650     1.970462189
C    -0.955164464    -0.229494909     2.327379523
C    -1.857344805     0.096788676     3.334726644
C    -1.747309634     1.314318688     4.001827687
C    -0.732400876     2.206880682     3.661750611
C     0.164123557     1.889152248     2.646072778
C     2.018402032     1.726439428     0.111660991
C     3.399721270     1.914242467     0.196416506
C     3.977931667     3.087311557    -0.285605426
C     3.184227515     4.082848141    -0.845878264
C     1.804516261     3.904329275    -0.923058798
C     1.226573103     2.732717019    -0.450917710
C     2.538493576    -0.700676889     1.563142460
C     3.446291349    -1.503522130     0.864277616
C     4.495773082    -2.127741912     1.528542756
C     4.644467305    -1.966403962     2.903359017
C     3.742443801    -1.175394183     3.607718745
C     2.696359934    -0.542513139     2.942451989
RE    0.413737964    -1.128598569    -1.179480091
N    -2.180826800    -2.101393692    -0.263944847
N    -1.621783474    -0.922000613    -0.623663003
C    -2.466565177     0.117188479    -0.406956910
C    -2.221723324     1.544161891    -0.676242686
C    -2.323204952     2.460460067     0.379493198
C    -2.167807723     3.824983740     0.158647379
C    -1.917242493     4.303866842    -1.125341342
C    -1.838323125     3.406919273    -2.188594277
C    -2.000671893     2.042652171    -1.964729636
C    -3.403951992    -1.802429229     0.211620376
C    -3.645390480    -0.406541319     0.148808496
C    -4.867685028     0.135615235     0.608081805
C    -5.800122139    -0.725738765     1.130829288
C    -5.554290953    -2.128492941     1.199048766
C    -4.381106665    -2.677716695     0.747014919
H     0.545723666     1.429057533    -2.791747533
H     2.874213832     0.156950141    -2.260342852
H     2.495438820    -2.477890438    -2.769970101
H    -0.026890400    -2.800714020    -3.693290132
H    -1.223570246    -0.427611051    -3.658971077
H    -1.059950987    -1.173299203     1.799575997
H    -2.657262808    -0.595036803     3.576442702
H    -2.455917357     1.570969914     4.783209905
H    -0.643875051     3.156093582     4.180957948
H     0.942078864     2.595272511     2.373308303
H     4.029518932     1.149141882     0.637776313
H     5.052873551     3.221486995    -0.216687508
H     3.638220227     4.995593401    -1.218876631
H     1.168867843     4.672784122    -1.351487567
H     0.154178285     2.599667390    -0.517774456
H     3.324455737    -1.642377503    -0.205463088
H     5.190443252    -2.749865365     0.973361617
H     5.457609150    -2.461515791     3.424749754
H     3.848477981    -1.051064269     4.680661700
H     1.997991114     0.069367789     3.503089033
H    -2.512796249     2.087116417     1.380347610
H    -2.236239697     4.514109595     0.994596654
H    -1.796864198     5.368892468    -1.298675364
H    -1.667379491     3.770609258    -3.197375923
H    -1.984356636     1.355797031    -2.801876749
H    -5.055723900     1.204374567     0.553474776
H    -6.746259446    -0.340185015     1.498761050
H    -6.321736194    -2.772653954     1.618659996
H    -4.191330892    -3.745074023     0.794976844
77
ac-5'-OCH3_WB97X-D
RE   -0.199354828    -1.260257367     0.437934100
P    -1.972093171     0.117153653    -0.291291402
O    -0.382444048    -2.738165954    -2.076779860
N    -0.271212886    -2.090494873    -1.091967418
N     1.430758387    -0.011307922     0.013556981
N     2.577422101    -0.735406664    -0.098052737
C    -0.417593636    -0.984591526     2.734578679
C    -1.361703144    -1.950339233     2.231959269
C    -0.605447350    -3.050193823     1.726547946
C     0.790694786    -2.774259408     1.917174584
C     0.884378515    -1.511188079     2.540577454
C    -1.650749977     1.395616208    -1.565120063
C    -0.710565186     1.100422836    -2.556152562
C    -0.393818729     2.047560092    -3.521951610
C    -1.007552791     3.297276725    -3.501687105
C    -1.950531298     3.593705641    -2.521747320
C    -2.275840843     2.644791985    -1.556452784
C    -2.843095943     1.021236425     1.050460309
C    -4.233135764     0.972538668     1.188423294
C    -4.865099019     1.673092396     2.213616348
C    -4.117937111     2.431874571     3.107861024
C    -2.732216740     2.485723622     2.977081205
C    -2.097379085     1.784041191     1.959086074
C    -3.313869742    -0.862655217    -1.091369305
C    -3.537683286    -2.187350727    -0.706795673
C    -4.574257826    -2.924439370    -1.269339643
C    -5.399357082    -2.347552819    -2.229679151
C    -5.181264613    -1.031240420    -2.625862133
C    -4.145068746    -0.293419383    -2.062456938
C     3.588354830     0.075361912    -0.354462274
C     4.949603231    -0.454259075    -0.527832416
C     5.142385709    -1.727595579    -1.077017824
C     6.423331299    -2.241723383    -1.235561476
C     7.534518383    -1.491883025    -0.854278578
C     7.352800166    -0.227282181    -0.302456829
C     6.070222599     0.286254430    -0.136120310
C     1.733351099     1.316870009    -0.178810592
C     3.122064357     1.422630070    -0.425337233
C     3.706792316     2.673385847    -0.694627491
C     2.908813361     3.797132778    -0.674722562
C     1.531176788     3.693361502    -0.377925649
C     0.936541566     2.476634642    -0.124395859
O     1.222582616     1.580110489     2.938929464
C     2.265673326     2.523577966     3.089673422
H     1.304934432     1.209779067     2.052170166
H    -0.643688569    -0.047086651     3.217705231
H    -2.437564446    -1.885750307     2.314622410
H    -1.011621691    -3.951270428     1.285942095
H     1.619138054    -3.396495502     1.612856707
H     1.801951832    -0.983633112     2.757330269
H    -0.200208406     0.142313982    -2.550430026
H     0.349385980     1.816262821    -4.277641365
H    -0.746162589     4.042461670    -4.246304397
H    -2.430423647     4.567228503    -2.503194216
H    -3.001395528     2.885265095    -0.785087235
H    -4.829442962     0.385703898     0.498189827
H    -5.944957566     1.621398190     2.310485421
H    -4.611933212     2.975389653     3.907120763
H    -2.135413142     3.066343347     3.672945637
H    -1.014058139     1.822661952     1.903251286
H    -2.886298689    -2.649657826     0.026064508
H    -4.729946864    -3.953930845    -0.963122826
H    -6.204441836    -2.924081874    -2.674226921
H    -5.814316201    -0.576806555    -3.381343545
H    -3.981181121     0.728927400    -2.386067390
H     4.272155969    -2.301215308    -1.378662393
H     6.556695968    -3.229819421    -1.665805968
H     8.535096733    -1.892641059    -0.984183250
H     8.211750906     0.359379927     0.009301799
H     5.935095982     1.258479227     0.327650380
H     4.763910630     2.748747187    -0.928384758
H     3.337916878     4.771764780    -0.884267584
H     0.921097266     4.591154093    -0.353669803
H    -0.117766773     2.426765970     0.099140153
H     2.147346121     2.984057329     4.073479136
H     2.222817212     3.306120780     2.322255069
H     3.255448886     2.050394047     3.044982345
77
sc-5'-OCH3_WB97X-D
P     1.263175154     0.911535445     0.297770682
O     2.318251871    -2.499511297     1.667055714
N     1.797983111    -1.994665189     0.724971448
C     1.220284469    -0.444744743    -2.896318036
C     2.520525212    -0.843301087    -2.411137744
C     2.452217950    -2.256114447    -2.178920308
C     1.125610952    -2.713667536    -2.491574029
C     0.395214330    -1.582613485    -2.946774920
C     0.009479380     1.218517309     1.598082303
C    -0.016769145     0.318073003     2.669565253
C    -0.972395372     0.443762400     3.668551351
C    -1.912990376     1.469062880     3.606359660
C    -1.885906875     2.372454751     2.549606986
C    -0.927801467     2.249515816     1.546137780
C     1.120855445     2.311679847    -0.875732371
C     2.158191868     3.227970297    -1.058853141
C     2.022071520     4.262702703    -1.982756976
C     0.849827374     4.395548763    -2.718713895
C    -0.188252512     3.482443446    -2.539231625
C    -0.053650859     2.438837863    -1.631630013
C     2.834785917     1.231624309     1.183447299
C     3.987330317     0.509346894     0.869384174
C     5.187936027     0.783822105     1.518470152
C     5.244842959     1.781012023     2.486458289
C     4.097953874     2.504364613     2.807753709
C     2.898266900     2.231002570     2.161717975
RE    1.147125331    -1.260007437    -0.707896155
N    -0.891098444    -1.172884704    -0.178163607
N    -1.651833245    -0.204712318    -0.745577706
C    -2.800043589    -0.111761617    -0.089188729
C    -3.774547906     0.915816899    -0.476413977
C    -4.593557557     1.528672219     0.478391324
C    -5.477260720     2.538058206     0.109860360
C    -5.550422775     2.958102282    -1.215350830
C    -4.733007746     2.358931003    -2.171802390
C    -3.856248157     1.344281547    -1.807362376
C    -1.571746867    -1.707133109     0.880825033
C    -2.822880752    -1.057507931     0.976247987
C    -3.732948038    -1.434083561     1.981208297
C    -3.359070771    -2.413254901     2.875545479
C    -2.092515181    -3.039766618     2.783172353
C    -1.192618863    -2.708661283     1.794430322
O    -1.821568863    -3.533374991    -1.906129051
C    -1.602398953    -4.613525183    -1.029146425
H     0.925175755     0.562432070    -3.150929809
H     3.398723776    -0.215454737    -2.366003200
H     3.268401695    -2.880148541    -1.840062530
H     0.745803442    -3.722336012    -2.444340796
H    -0.657870370    -1.588305070    -3.188645302
H     0.697257252    -0.499467945     2.712515703
H    -1.000360858    -0.278473836     4.477237705
H    -2.670330660     1.557813801     4.378978797
H    -2.620822198     3.168710580     2.489719877
H    -0.929292836     2.950295297     0.718902279
H     3.074047217     3.141032326    -0.483981932
H     2.835870195     4.967509708    -2.121048230
H     0.744663394     5.206861434    -3.432277863
H    -1.108646056     3.578394137    -3.106756367
H    -0.846345559     1.703328453    -1.509914382
H     3.937738584    -0.277941554     0.124487853
H     6.076105778     0.210887435     1.272231918
H     6.179874477     1.991459869     2.996121517
H     4.136602539     3.278860915     3.567038575
H     2.004686912     2.790913455     2.420499112
H    -1.681680378    -2.726749284    -1.393987841
H    -4.508482019     1.235726219     1.519770155
H    -6.104505649     3.004901214     0.863463773
H    -6.239572627     3.746471420    -1.501626824
H    -4.787529360     2.676686155    -3.208879120
H    -3.226711612     0.863250763    -2.549304620
H    -4.711997069    -0.970367862     2.046401777
H    -4.043974814    -2.717914689     3.660573865
H    -1.828718991    -3.805325465     3.506710413
H    -0.222715572    -3.188418666     1.728240799
H    -0.583902078    -4.607695394    -0.608805364
H    -1.732399914    -5.535291911    -1.602764455
H    -2.310103985    -4.622001900    -0.189788087
77
ac-5-OCH3_WB97X-D
P     1.483109841     0.248650475     0.491834527
O     0.379981579    -3.153349587     1.724113589
N     0.245595222    -2.398507156     0.831911203
C     0.499395853    -0.799288669    -2.779690151
C     1.599943736    -1.594702333    -2.294390777
C     1.082583676    -2.889209295    -1.992263069
C    -0.319216175    -2.910554305    -2.292254156
C    -0.660607787    -1.626076623    -2.769885766
C     0.686781987     1.486754252     1.579878254
C    -0.403381110     1.068602756     2.349632088
C    -1.047068512     1.965781809     3.195525296
C    -0.597319472     3.280629382     3.290223049
C     0.499472439     3.697731996     2.538722376
C     1.138136561     2.805779852     1.682366874
C     2.498961281     1.239383780    -0.670784897
C     3.888874189     1.121159192    -0.736658676
C     4.609440291     1.849904074    -1.681472501
C     3.952009567     2.706312182    -2.558466785
C     2.566224462     2.835067402    -2.489649777
C     1.844924598     2.103380646    -1.555011285
C     2.741297793    -0.511562312     1.596624092
C     3.333116507    -1.724768451     1.229653574
C     4.327640145    -2.292948712     2.017513126
C     4.735642195    -1.660207121     3.188546737
C     4.148252794    -0.456316875     3.564404988
C     3.158503824     0.118124989     2.772277625
RE    0.158350968    -1.392819757    -0.590238893
N    -2.408962932    -1.270924126     0.818417316
N    -1.677811025    -0.490169332    -0.018410564
C    -2.258860489     0.716750900    -0.191799503
C    -1.772751052     1.826045034    -1.030603450
C    -1.510692552     3.066045505    -0.434464522
C    -1.117921476     4.156449269    -1.203771141
C    -0.991873065     4.030652027    -2.585409430
C    -1.273187035     2.808886116    -3.193411414
C    -1.669801434     1.720769873    -2.421376117
C    -3.472891065    -0.532751945     1.192362937
C    -3.431499052     0.745251717     0.585815751
C    -4.446896871     1.694986544     0.835578553
C    -5.464930579     1.341724817     1.687047429
C    -5.506358894     0.053170122     2.293091706
C    -4.534080634    -0.887316289     2.059358236
O    -2.942869383    -3.538936361    -0.755585189
C    -3.936151180    -2.811436252    -1.432351199
H     0.560109248     0.224209221    -3.117456686
H     2.633443371    -1.281441450    -2.248969505
H     1.652185221    -3.723028763    -1.603759694
H    -1.025224339    -3.705798596    -2.092207010
H    -1.666353142    -1.323294043    -3.023822605
H    -0.770043437     0.049078602     2.270927276
H    -1.911096414     1.636555397     3.762971239
H    -1.103837398     3.981636690     3.946344352
H     0.853625208     4.721256683     2.612075516
H     1.981539160     3.140548621     1.086791723
H     4.414373991     0.462834388    -0.052980059
H     5.689208492     1.748295639    -1.725748540
H     4.516984714     3.273235319    -3.291724753
H     2.037694862     3.503076131    -3.162373135
H     0.767844643     2.204508598    -1.510076924
H     3.006882612    -2.226915185     0.324192806
H     4.775241024    -3.236386629     1.721987774
H     5.504979753    -2.108163866     3.809525553
H     4.457105166     0.038743447     4.479507795
H     2.707093073     1.055960130     3.077380630
H    -2.646502513    -2.959839793    -0.026251972
H    -1.604623994     3.161165600     0.642296511
H    -0.904843584     5.104557158    -0.720149608
H    -0.687646212     4.882153251    -3.186358130
H    -1.199364129     2.706202081    -4.271767055
H    -1.927423922     0.784401782    -2.901010349
H    -4.416203235     2.674895822     0.367690142
H    -6.258991095     2.049649399     1.903926786
H    -6.333727874    -0.185474757     2.954999035
H    -4.564120684    -1.870617327     2.517242368
H    -3.585318238    -1.815180389    -1.747601899
H    -4.221997159    -3.375382006    -2.325595721
H    -4.836890562    -2.657454836    -0.820708208
77
sc-5-OCH3_WB97X-D
RE    0.277816054    -0.809895048    -1.250540868
P     1.430148908     0.017244080     0.674041543
O    -0.229809700    -3.349061197     0.100345061
N    -0.066915988    -2.297721751    -0.416774635
N    -1.113383444     1.689828238    -0.438471557
N    -1.344134070     0.364958447    -0.582234884
C     1.337198994     0.580767958    -2.789558752
C     2.019143488    -0.682691465    -2.632918211
C     1.119831969    -1.695566326    -3.097570781
C    -0.105083443    -1.069357643    -3.513835088
C     0.060015048     0.328663238    -3.327430093
C     0.363983585     0.626070245     2.032493132
C    -0.612374234    -0.256479699     2.507494747
C    -1.491609869     0.146655266     3.505105091
C    -1.420420893     1.436629638     4.022243801
C    -0.444929489     2.313374484     3.559871571
C     0.452031260     1.907851337     2.575997737
C     2.625950685     1.353759964     0.308985092
C     4.004134158     1.152961296     0.415745875
C     4.887746594     2.163458777     0.042179453
C     4.404476593     3.375782895    -0.439651918
C     3.030398285     3.580726268    -0.547162620
C     2.145754631     2.576842557    -0.173938935
C     2.453744742    -1.254314630     1.509348210
C     2.941891310    -2.350425012     0.794823235
C     3.765407141    -3.285135372     1.415480317
C     4.105709445    -3.133206835     2.755814642
C     3.621774596    -2.043282347     3.475821727
C     2.800288662    -1.107959264     2.857107862
C    -2.526966842     0.008138433    -0.046557807
C    -3.066473345    -1.359152823    -0.060513692
C    -3.132939595    -2.102384057    -1.244019259
C    -3.643970513    -3.393652768    -1.239987301
C    -4.114714497    -3.957086264    -0.055753552
C    -4.076253024    -3.217659394     1.122022269
C    -3.555699355    -1.927405771     1.119351619
C    -2.174310610     2.190566366     0.226893303
C    -3.107301568     1.165546146     0.512781919
C    -4.291015567     1.456568022     1.223120667
C    -4.494599548     2.750611510     1.640528590
C    -3.550621886     3.775472595     1.354411534
C    -2.400159178     3.519792478     0.648894168
O    -0.074588758     3.361490644    -2.374215000
C    -1.207335556     3.982877403    -2.925026857
H    -0.395150196     2.721897561    -1.699898153
H     1.715206355     1.561094508    -2.540591049
H     3.050814447    -0.813298302    -2.339434144
H     1.328262983    -2.756240693    -3.142288915
H    -0.968557240    -1.564708855    -3.933034910
H    -0.695067624     1.087731309    -3.475258402
H    -0.696517293    -1.256044880     2.088847778
H    -2.244307090    -0.545162702     3.869976305
H    -2.126197588     1.758247988     4.781056811
H    -0.383237247     3.320328183     3.959513445
H     1.206815422     2.601015691     2.221614245
H     4.393073919     0.210829056     0.787438443
H     5.957145412     1.997724652     0.127282805
H     5.096849441     4.157581253    -0.736148243
H     2.635981558     4.512113190    -0.939118923
H     1.077877451     2.731121624    -0.277082073
H     2.667976939    -2.473850552    -0.247953466
H     4.133216504    -4.136633115     0.852066518
H     4.743246628    -3.865349795     3.241481725
H     3.881213723    -1.922783309     4.522768131
H     2.421821806    -0.262946105     3.423871770
H    -2.775600856    -1.655062230    -2.165501432
H    -3.682944510    -3.961240165    -2.164710482
H    -4.513018379    -4.966770363    -0.053271515
H    -4.444250811    -3.648700726     2.047962124
H    -3.512858476    -1.351336905     2.038332616
H    -5.017492290     0.677132894     1.433410739
H    -5.393121419     3.004168939     2.194518382
H    -3.751647793     4.783746353     1.704548169
H    -1.674187565     4.296749957     0.429275821
H    -0.868976131     4.759700275    -3.617085294
H    -1.842162241     3.283026538    -3.492614503
H    -1.842636436     4.456352560    -2.162255376
72
TsReNe_WB97X-D
P     0.984657451     0.188259430     0.782846848
O     2.404103235    -2.805629032    -1.174392885
N     1.747500371    -1.835949677    -1.296952517
C     0.968926553     1.921178734    -2.227395202
C     2.287550810     1.384099375    -1.976225334
C     2.509456375     0.364566899    -2.958723488
C     1.338102082     0.251398279    -3.780866428
C     0.418320502     1.233688867    -3.324428712
C    -0.265076397    -0.624218369     1.838276055
C    -0.305337562    -2.023837553     1.800631012
C    -1.158007337    -2.722254052     2.643163289
C    -1.990090830    -2.029863355     3.521558024
C    -1.958485590    -0.640466553     3.559069376
C    -1.093522050     0.065247571     2.723367985
C     0.871947015     1.977302632     1.141173989
C     1.933173451     2.672836837     1.724610354
C     1.828798707     4.044622612     1.948356746
C     0.667336304     4.726536567     1.602572216
C    -0.396176430     4.036428618     1.022572739
C    -0.290924243     2.671671102     0.785741055
C     2.551473886    -0.329651174     1.576542550
C     3.726582499    -0.477085375     0.835261766
C     4.921257685    -0.806759002     1.468097349
C     4.952116891    -0.991707724     2.846367125
C     3.785301100    -0.846056263     3.593127467
C     2.590626814    -0.517454200     2.963977756
RE    0.953800103    -0.310150323    -1.567474186
N    -1.207104004    -1.589328477    -1.731834308
N    -1.647699896    -0.263269193    -1.677636381
C    -2.608784173    -0.202847885    -0.783290849
C    -3.205722034     1.090890019    -0.428389534
C    -3.694881235     1.321581473     0.861193673
C    -4.186645966     2.575257164     1.208112181
C    -4.198186226     3.605507463     0.271749283
C    -3.716729953     3.380043733    -1.017414814
C    -3.224977028     2.129198757    -1.367592106
C    -2.026649674    -2.379976849    -0.925888588
C    -2.922331663    -1.520761288    -0.282713520
C    -3.903737216    -2.053004345     0.565917992
C    -3.934206814    -3.423339825     0.742836733
C    -3.009697378    -4.266843630     0.096016423
C    -2.036907114    -3.762387112    -0.749443100
H     0.493123621     2.712495208    -1.667674576
H     3.011649047     1.782302485    -1.279735087
H     3.416926169    -0.213539652    -3.075089050
H     1.212118141    -0.400421833    -4.633198788
H    -0.587447817     1.361929197    -3.697867460
H     0.344061709    -2.568181369     1.120004380
H    -1.180063800    -3.805866326     2.609457254
H    -2.657915310    -2.576106826     4.179581469
H    -2.596638910    -0.098799800     4.250133119
H    -1.063231504     1.148426672     2.773482746
H     2.840990152     2.151689399     2.008730010
H     2.659475477     4.577383839     2.399017616
H     0.589544740     5.793558069     1.783154280
H    -1.309227656     4.554837305     0.749167516
H    -1.116752741     2.148385588     0.317434368
H     3.713020793    -0.343812871    -0.240319694
H     5.825861890    -0.925316553     0.881236410
H     5.882937069    -1.252862764     3.338776203
H     3.803996670    -0.992027251     4.667908222
H     1.686903508    -0.409343490     3.555124436
H    -1.001304867    -1.906685867    -2.672211921
H    -3.644638752     0.535796607     1.606489004
H    -4.556855846     2.749273761     2.212840807
H    -4.587076245     4.581526617     0.542970274
H    -3.735674416     4.177828740    -1.752459765
H    -2.859459969     1.943616844    -2.371942519
H    -4.629751147    -1.414742359     1.055344914
H    -4.686711849    -3.863110794     1.388042426
H    -3.068960726    -5.337987631     0.257541023
H    -1.328830727    -4.409251320    -1.255499611
72
TsReNf_WB97X-D
RE   -0.037905379    -0.118362729    -1.063606939
P     1.882976377    -0.146741149     0.376166932
O    -0.086635214    -3.006871415    -1.414946446
N    -0.086686587    -1.862535095    -1.135390339
N    -1.160468413     1.081340189     0.851794812
N    -1.755980925    -0.183386692     0.869819030
C     0.064493881     1.951344675    -2.015794544
C     1.038203506     1.085322045    -2.605499868
C     0.332189483     0.031919407    -3.258718438
C    -1.076973506     0.267796205    -3.112805744
C    -1.233266811     1.430373046    -2.330875071
C     1.968218177    -1.517291442     1.573501205
C     0.788589868    -2.120361126     2.022739585
C     0.848623454    -3.130968284     2.977817518
C     2.078042741    -3.546345966     3.480320880
C     3.254296344    -2.949180564     3.031803208
C     3.203263229    -1.936173895     2.081747578
C     1.948475557     1.378241280     1.389981611
C     2.142052790     2.613470475     0.756342409
C     2.022430821     3.798073862     1.472114713
C     1.690123990     3.764990753     2.827551289
C     1.502343536     2.543849244     3.465162869
C     1.636608743     1.350800462     2.752934411
C     3.461904081    -0.217071727    -0.533493486
C     3.555000704    -1.115865946    -1.603420508
C     4.747918620    -1.247719137    -2.303066798
C     5.854985041    -0.480257827    -1.944487906
C     5.769513430     0.410029631    -0.878955398
C     4.577826257     0.540638863    -0.169295632
C    -3.037857289    -0.018083938     0.616128650
C    -3.933142454    -1.168970726     0.450538039
C    -3.448631909    -2.368128348    -0.084026047
C    -4.298722533    -3.455824160    -0.239819272
C    -5.635261437    -3.360381849     0.140758831
C    -6.119510304    -2.174503770     0.686688873
C    -5.274122069    -1.082101876     0.841465361
C    -2.139028781     2.055699385     0.706233909
C    -3.350393374     1.388669591     0.495666390
C    -4.497891944     2.132501780     0.175756663
C    -4.385812224     3.509484507     0.121313316
C    -3.159297187     4.158437435     0.375301011
C    -2.009577164     3.444138328     0.662266439
H    -0.418275460     1.207898182     1.536067785
H     0.259256033     2.854874540    -1.456673270
H     2.112253589     1.209932090    -2.597027575
H     0.784328046    -0.783102224    -3.807550908
H    -1.872267422    -0.355496921    -3.496747751
H    -2.177720875     1.850209086    -2.012044986
H    -0.173629035    -1.800271743     1.634188213
H    -0.068048165    -3.597639490     3.322450447
H     2.121951663    -4.339639948     4.219304638
H     4.213611133    -3.276344605     3.418330747
H     4.124166800    -1.481684339     1.730390480
H     2.403389063     2.646923584    -0.297667203
H     2.192217658     4.748384555     0.976231582
H     1.590327388     4.690375553     3.384764743
H     1.258421785     2.512185706     4.521706952
H     1.498929831     0.400501877     3.259993871
H     2.693311324    -1.716065977    -1.882722303
H     4.815190670    -1.949585781    -3.127533153
H     6.784658593    -0.579825647    -2.494705995
H     6.631598221     1.004028710    -0.594603031
H     4.524307830     1.230977697     0.666402169
H    -2.409441461    -2.445123655    -0.379505283
H    -3.915926675    -4.380143685    -0.659441978
H    -6.297231542    -4.211167446     0.018068240
H    -7.155370630    -2.102192119     1.000512678
H    -5.649206521    -0.174114998     1.302557422
H    -5.440574043     1.643159679    -0.040573955
H    -5.256241845     4.107769303    -0.124153311
H    -3.117856665     5.241646143     0.333914836
H    -1.056530144     3.929594016     0.846833116
71
TsReNg_WB97X-D
P     0.981159660     0.080740727     0.780152655
O     2.494068860    -2.773577924    -1.343437488
N     1.734520839    -1.859730827    -1.358961673
C     0.849159770     1.846964782    -2.279274514
C     2.176931793     1.334722880    -2.029336633
C     2.396438783     0.293527207    -2.987181707
C     1.221986842     0.147689653    -3.799925611
C     0.293710847     1.117692480    -3.350861114
C    -0.320353901    -0.592063876     1.873588253
C    -0.560371688    -1.967172073     1.776454719
C    -1.510600179    -2.572083060     2.587058234
C    -2.240761366    -1.806644722     3.492566581
C    -2.005049727    -0.439952766     3.596259555
C    -1.042994055     0.168807247     2.792784477
C     1.066052118     1.874660170     1.159322824
C     2.231807157     2.468341052     1.649427490
C     2.281496512     3.844148319     1.865038706
C     1.168794446     4.636735749     1.604027548
C     0.001237567     4.050414031     1.120329914
C    -0.046819494     2.680039036     0.893079952
C     2.514201605    -0.566016144     1.558160311
C     3.687026121    -0.689194452     0.808582186
C     4.868297196    -1.109462735     1.411610758
C     4.888466354    -1.414700437     2.768917763
C     3.724010053    -1.295744400     3.523005186
C     2.543306669    -0.872329911     2.922792307
RE    0.864780932    -0.368344349    -1.548641703
N    -1.224644792    -1.612033917    -1.602723434
N    -1.476898790    -0.285895954    -1.474102725
C    -2.555298909    -0.070800324    -0.704867526
C    -3.007300254     1.286273915    -0.397831016
C    -3.586373994     1.588741302     0.841709312
C    -3.939008090     2.896109308     1.159025839
C    -3.719155044     3.926360527     0.247440373
C    -3.150226697     3.635751976    -0.991682365
C    -2.805829293     2.328281950    -1.313679331
C    -2.176120046    -2.264296693    -0.887537294
C    -3.074546432    -1.328754451    -0.313567685
C    -4.193710474    -1.785071255     0.414646425
C    -4.356615433    -3.140694822     0.583335059
C    -3.436028178    -4.069724620     0.028098514
C    -2.353771803    -3.652546361    -0.710401194
H     0.357601523     2.629816144    -1.720653767
H     2.904914242     1.760978276    -1.353623066
H     3.303258711    -0.289117050    -3.087879306
H     1.077375521    -0.556109977    -4.605859816
H    -0.724015928     1.199504583    -3.703323524
H    -0.014188855    -2.560710115     1.049059445
H    -1.706282261    -3.633215795     2.482765211
H    -2.998408255    -2.276596608     4.111538329
H    -2.570366177     0.160086336     4.302843065
H    -0.865906962     1.235026224     2.882933298
H     3.104925965     1.862243063     1.866002607
H     3.194494956     4.293382094     2.243039790
H     1.210269355     5.707610040     1.776808569
H    -0.878671574     4.650360226     0.912138140
H    -0.956632062     2.238109861     0.504642849
H     3.673825298    -0.462578537    -0.251774370
H     5.770102880    -1.207836512     0.816070147
H     5.808464773    -1.749509307     3.237731464
H     3.732671342    -1.535595183     4.581455734
H     1.639365554    -0.783710730     3.516642727
H    -3.712456701     0.797558852     1.573420781
H    -4.376735087     3.113742938     2.128618578
H    -3.993494144     4.946460555     0.497917728
H    -2.983416088     4.429907850    -1.713380112
H    -2.371669850     2.096421804    -2.280119498
H    -4.910788357    -1.085264952     0.832985332
H    -5.206872726    -3.514912477     1.145608747
H    -3.604028926    -5.131605347     0.183296171
H    -1.654625140    -4.355533562    -1.151750338
71
TsReNh_WB97X-D
RE    0.262248036     0.466931609    -1.326383516
P     1.555104187    -0.399344150     0.491228436
O    -0.007739012    -2.094549803    -2.695552664
N     0.074776360    -1.079100072    -2.071935662
N    -1.082246135     1.185699069     0.413384372
N    -1.625745856    -0.029242660     0.131125657
C     1.338919327     2.590798346    -1.375400933
C     1.886765824     1.605660466    -2.278657906
C     0.860737977     1.326220371    -3.242942931
C    -0.320720324     2.059457012    -2.893070901
C     0.018071668     2.853029151    -1.756406494
C     0.691492879    -1.404984652     1.748568557
C    -0.223051330    -2.357851123     1.288447991
C    -0.894393386    -3.173919756     2.188559685
C    -0.655794393    -3.047828905     3.555584211
C     0.259152515    -2.107905908     4.018615848
C     0.933033324    -1.286020403     3.117925812
C     2.332041223     0.985894148     1.400263367
C     3.681601734     1.300953439     1.231253658
C     4.211557487     2.449587612     1.816036635
C     3.400128154     3.285359315     2.575945523
C     2.052689003     2.971852539     2.751216560
C     1.516595368     1.832703493     2.163263177
C     2.962651469    -1.471434017     0.013006367
C     3.290061978    -1.671722262    -1.328627279
C     4.371218935    -2.479054585    -1.675452631
C     5.132821877    -3.088422580    -0.684877791
C     4.808703341    -2.897599777     0.657630727
C     3.727519655    -2.098072460     1.004822232
C    -2.951030080     0.016029494     0.200215277
C    -3.742937254    -1.195090998    -0.045003839
C    -3.260220555    -2.183499075    -0.913907608
C    -3.981583333    -3.352769363    -1.121566135
C    -5.199879419    -3.553558082    -0.474865210
C    -5.687510680    -2.576301982     0.387880764
C    -4.962965188    -1.408450068     0.605327687
C    -2.112891840     2.043330661     0.658703887
C    -3.339228528     1.341731474     0.557543316
C    -4.551248189     2.024229281     0.780094657
C    -4.506597694     3.364750412     1.100326891
C    -3.273230356     4.050744798     1.218360133
C    -2.073287260     3.407919893     1.004704337
H     1.842187165     2.998560737    -0.510003489
H     2.918456828     1.286409771    -2.319726460
H     0.958197442     0.662611309    -4.092245245
H    -1.253415051     2.084814957    -3.435839002
H    -0.679791633     3.476831720    -1.215950420
H    -0.431612363    -2.440222290     0.227730639
H    -1.619417798    -3.891971949     1.819703281
H    -1.188846016    -3.678710713     4.260112138
H     0.445758140    -2.005494923     5.083006340
H     1.636052276    -0.546179558     3.488151572
H     4.322769045     0.655498588     0.639558777
H     5.261198270     2.687932589     1.676031223
H     3.814710483     4.179373280     3.031120437
H     1.413952535     3.620303908     3.342731288
H     0.459535013     1.607507897     2.261570606
H     2.688079447    -1.208571613    -2.102292007
H     4.611165218    -2.634746740    -2.722301625
H     5.974462200    -3.718207860    -0.955698964
H     5.395213202    -3.378414847     1.433961310
H     3.470906128    -1.963762485     2.051476028
H    -2.319067132    -2.024843518    -1.430220251
H    -3.593365671    -4.107224918    -1.799191772
H    -5.764223247    -4.465782399    -0.642376507
H    -6.630909232    -2.727361679     0.904032048
H    -5.330533538    -0.669718775     1.310559763
H    -5.504478093     1.514614003     0.680550695
H    -5.430843695     3.909166243     1.266719603
H    -3.279045312     5.103538317     1.484860454
H    -1.123002136     3.924651148     1.109601496
72
ac-4+_CAM-B3LYP
Re   -0.597242000    -1.559793000     0.130636000
P    -1.731308000     0.565105000    -0.129484000
N     1.942702000    -0.095306000     0.567453000
C     3.163804000     0.162583000     0.291398000
N     0.950619000    -0.682517000     0.877755000
N    -0.157597000    -1.615269000    -1.558559000
O     0.099830000    -1.735115000    -2.701508000
C     3.625049000     1.568549000     0.311506000
C     4.635787001     1.989062000    -0.557814000
C     5.066813001     3.308986000    -0.539338000
C     4.500245001     4.218156001     0.347982000
C     3.494823000     3.804201000     1.216287000
C     3.058486000     2.487396000     1.198572000
C     4.065913000    -0.976946000    -0.016281000
C     5.372342001    -0.991294000     0.480269000
C     6.203422001    -2.072223000     0.218163000
C     5.743390001    -3.140868000    -0.544496000
C     4.446956001    -3.126767000    -1.048530000
C     3.609275000    -2.051043000    -0.785704000
C    -2.031765000    -3.405449000     0.252860000
C    -2.481058000    -2.445229000     1.189619000
C    -1.462781000    -2.275116000     2.178365000
C    -0.389090000    -3.143134000     1.844946000
C    -0.724099000    -3.825221000     0.646456000
C    -0.637873000     1.955908000    -0.581826000
C    -0.729556000     3.201747000     0.043543000
C     0.063274000     4.259279001    -0.389429000
C     0.951464000     4.082164000    -1.442930000
C     1.047782000     2.843629000    -2.068862000
C     0.258700000     1.784011000    -1.642357000
C    -2.548451000     1.054456000     1.429692000
C    -1.763586000     1.213565000     2.579349000
C    -2.352207000     1.562365000     3.786608000
C    -3.731471000     1.743440000     3.863902000
C    -4.515597001     1.580791000     2.729828000
C    -3.928674000     1.240753000     1.513542000
C    -3.023968000     0.583529000    -1.417106000
C    -3.512340000    -0.602189000    -1.966868000
C    -4.509591001    -0.570072000    -2.935500000
C    -5.024309001     0.647352000    -3.362608000
C    -4.538282001     1.835705000    -2.824505000
C    -3.540908000     1.807035000    -1.860144000
H     5.080953001     1.282135000    -1.249188000
H     5.850474001     3.627236000    -1.218625000
H     4.846901001     5.246051001     0.367953000
H     3.056951000     4.507421001     1.916818000
H     2.282170000     2.162466000     1.883989000
H     5.731507001    -0.160374000     1.077449000
H     7.213820001    -2.080386000     0.612727000
H     6.397472001    -3.981119000    -0.751753000
H     4.091345000    -3.949960000    -1.659219000
H     2.608699000    -2.028178000    -1.205761000
H    -2.575139000    -3.761798000    -0.611083000
H    -3.435729000    -1.938455000     1.174638000
H    -1.518461000    -1.622441000     3.036678000
H     0.541053000    -3.241533000     2.386103000
H    -0.111646000    -4.557257001     0.138822000
H    -1.421421000     3.353692000     0.864168000
H    -0.017564000     5.224512001     0.099287000
H     1.571932000     4.907328001    -1.775345000
H     1.739778000     2.700950000    -2.891683000
H     0.335772000     0.828372000    -2.149970000
H    -0.688889000     1.064552000     2.528795000
H    -1.735763000     1.692164000     4.669951001
H    -4.191165001     2.011947000     4.809096001
H    -5.589693001     1.722135000     2.785019000
H    -4.550640001     1.127394000     0.632970000
H    -3.102790000    -1.553999000    -1.649614000
H    -4.878127001    -1.497250000    -3.361096000
H    -5.799519001     0.672902000    -4.121094000
H    -4.931892001     2.788086000    -3.163044000
H    -3.157798000     2.739242000    -1.458447000
72
sc-4+_CAM-B3LYP
RE    0.471715418    -1.558308745     0.146306284
P     1.840618314     0.436431541     0.008530138
N     1.217912132    -2.019034012     1.668577003
O     1.778478557    -2.436537716     2.610836364
C     1.099352904    -3.409285255    -1.063993593
C     1.192153563    -2.268599140    -1.901511034
C    -0.129393239    -1.741301893    -2.076592806
C    -1.020959088    -2.570216319    -1.344557968
C    -0.272842465    -3.593085435    -0.709827635
C     1.297216640     1.836080733     1.051050156
C     1.384305198     3.161470782     0.614312906
C     1.011611240     4.201288590     1.460125023
C     0.555505889     3.927991308     2.744656162
C     0.474601813     2.611732901     3.187645125
C     0.840985519     1.569683114     2.346160094
C     1.905791753     1.100111511    -1.695683301
C     0.738756567     1.610865642    -2.278360530
C     0.755898885     2.089886283    -3.580790176
C     1.935159950     2.055406004    -4.321776891
C     3.095013967     1.548451152    -3.751766466
C     3.084550661     1.075179781    -2.441856146
C     3.580177987     0.150921718     0.488558006
C     4.140950977    -1.124925710     0.394484686
C     5.476116005    -1.332605806     0.719489206
C     6.261014827    -0.268559651     1.147351962
C     5.709618108     1.004585981     1.248602609
C     4.376764308     1.216142574     0.921855047
N    -2.059673451    -0.033344680     0.585556026
C    -3.252737759     0.350673502     0.331300871
N    -1.037116587    -0.537207494     0.888277666
C    -4.287232412    -0.722991489     0.277983026
C    -5.128640802    -0.844072384    -0.831902837
C    -6.060629679    -1.872970534    -0.889510622
C    -6.158101860    -2.788744348     0.153192101
C    -5.318478833    -2.675793994     1.256344717
C    -4.385266452    -1.648600460     1.319325538
C    -3.520477392     1.788919849     0.115273131
C    -4.831963845     2.256783867    -0.003726768
C    -5.078046813     3.611624299    -0.190743845
C    -4.025774327     4.516502110    -0.252748224
C    -2.718040798     4.059585144    -0.114714079
C    -2.465957808     2.709458007     0.069556062
H     1.920694859    -4.038055806    -0.748130725
H     2.090839585    -1.883972701    -2.361936025
H    -0.394338211    -0.893638546    -2.690324141
H    -2.089991891    -2.428269008    -1.253339675
H    -0.670412214    -4.377133731    -0.081145115
H     1.741278467     3.386865057    -0.384374477
H     1.084533799     5.227076577     1.114000269
H     0.265071243     4.740579332     3.402125199
H     0.123033115     2.394577133     4.190503222
H     0.768631281     0.546399859     2.699028960
H    -0.186375704     1.648712476    -1.710539411
H    -0.150976710     2.493952002    -4.018402130
H     1.947112651     2.427979966    -5.340512970
H     4.017421152     1.524731840    -4.322172567
H     4.000084996     0.694272826    -2.003407140
H     3.531771553    -1.962827197     0.074319636
H     5.900015093    -2.328425627     0.646948548
H     7.301315900    -0.431788360     1.408167213
H     6.317514473     1.836054300     1.588759003
H     3.956357719     2.211362361     1.014085164
H    -5.050787462    -0.135011798    -1.649412091
H    -6.710732196    -1.960641585    -1.753530740
H    -6.889181105    -3.588776643     0.106509575
H    -5.395518432    -3.383736399     2.074701993
H    -3.738137766    -1.554236585     2.186275281
H    -5.663680464     1.566216131     0.062310184
H    -6.101453409     3.959796729    -0.280728119
H    -4.222603120     5.573265758    -0.397847031
H    -1.888395816     4.758094964    -0.142446644
H    -1.442725217     2.373110084     0.202804543
72
4'+_CAM-B3LYP
RE    0.111211357    -0.913516996     0.241453142
P    -1.995881169     0.321953214    -0.105610942
N     0.047000138    -1.430770807    -1.426865396
O    -0.004537609    -1.850861313    -2.522247101
C    -0.280705259    -3.008508090     1.159070740
C    -1.005527620    -2.058764198     1.926698690
C    -0.064731140    -1.205714877     2.584961752
C     1.226096457    -1.617662497     2.197410361
C     1.104516290    -2.718518253     1.293388991
C    -1.811992177     1.759504074    -1.204758771
C    -2.295409422     3.018007802    -0.848074131
C    -2.193761384     4.079752001    -1.742294619
C    -1.613541976     3.889993235    -2.988954651
C    -1.134774334     2.632928154    -3.349315779
C    -1.231710448     1.570895596    -2.463496178
C    -2.639008070     0.929376462     1.488870372
C    -1.848759380     1.797818679     2.255294366
C    -2.309795194     2.252204432     3.483412057
C    -3.551667836     1.841459796     3.962876693
C    -4.334567448     0.977335043     3.208868420
C    -3.884020573     0.522222577     1.972782746
C    -3.326468948    -0.664918425    -0.867665386
C    -3.262720085    -2.056371778    -0.954043408
C    -4.304114132    -2.774878075    -1.530848645
C    -5.417092555    -2.108151906    -2.026794705
C    -5.486733253    -0.719926766    -1.952114654
C    -4.447263395     0.000341975    -1.381256826
N     1.688753204     0.351153426     0.084222514
C     2.981074771     0.410067394    -0.083809408
N     0.670645608     1.070686623     0.297477965
C     3.687115478    -0.878817590    -0.308509560
C     4.621032305    -1.338590439     0.626116294
C     5.241276470    -2.570584140     0.455828723
C     4.941445354    -3.355774601    -0.653959503
C     4.029073063    -2.897520274    -1.598893123
C     3.408923218    -1.663999093    -1.429689439
C     3.680572601     1.702315863    -0.011885921
C     5.036999707     1.772418353    -0.363467580
C     5.720284041     2.977292304    -0.304959290
C     5.067745357     4.136074499     0.103214732
C     3.722197426     4.079391192     0.446518026
C     3.029135209     2.877784115     0.388028278
H    -0.703871382    -3.804039538     0.561432360
H    -2.080045490    -2.012179826     2.036066897
H    -0.310188307    -0.378578159     3.234340513
H     2.157823068    -1.149977304     2.482821266
H     1.923570624    -3.250642340     0.829421547
H    -2.750301502     3.179409311     0.122058763
H    -2.570158427     5.056611832    -1.458209799
H    -1.533823408     4.719784274    -3.683157181
H    -0.682606526     2.480392312    -4.323310737
H    -0.855716251     0.597838256    -2.760157820
H    -0.876871129     2.109806220     1.886980231
H    -1.698787538     2.931870100     4.068132787
H    -3.907599414     2.198704145     4.923403329
H    -5.303452905     0.657147160     3.576780417
H    -4.510305442    -0.142019804     1.388217711
H    -2.392267736    -2.586192527    -0.587293224
H    -4.240605341    -3.855545410    -1.598921000
H    -6.228151665    -2.668251036    -2.479819912
H    -6.349911535    -0.195491676    -2.347455213
H    -4.503845418     1.083096877    -1.342936056
H     4.863619742    -0.722606810     1.487028185
H     5.961970977    -2.917219036     1.189086538
H     5.429667123    -4.315164073    -0.789091364
H     3.809414469    -3.494323872    -2.478107982
H     2.713239696    -1.301478398    -2.179360985
H     5.555760847     0.879497857    -0.691479878
H     6.768121018     3.011384151    -0.584040812
H     5.604203192     5.077874566     0.148255253
H     3.203469819     4.979331337     0.760217208
H     1.977784400     2.853948310     0.647110624
72
sc-5+_CAM-B3LYP
RE   -0.136557418    -1.085773407    -0.481619080
P     1.791706082     0.219471741     0.162241051
O    -0.088800681    -2.447666266     2.104067009
N    -0.124175741    -1.841720463     1.093719116
N    -1.196489740     1.814332240    -0.390158060
N    -1.509866184     0.511578624    -0.138191949
C     0.073263522    -0.974268701    -2.783752457
C     0.907585186    -2.014524699    -2.239816558
C     0.043506845    -2.991273483    -1.671521645
C    -1.311980551    -2.569578555    -1.857964720
C    -1.275823993    -1.337907562    -2.548023022
C     1.797734339     0.773513134     1.907018153
C     0.596258916     0.955155251     2.596133170
C     0.602281406     1.409410302     3.910159075
C     1.806556344     1.680674280     4.548071852
C     3.007781123     1.498412592     3.870134989
C     3.006038209     1.047030469     2.557166327
C     2.077103478     1.761387388    -0.801559515
C     2.367372022     1.680176875    -2.170829377
C     2.531562691     2.830549834    -2.929206117
C     2.395960979     4.083730560    -2.336036139
C     2.110484582     4.177776981    -0.980479434
C     1.957938533     3.024343934    -0.212908212
C     3.352561476    -0.726161646    -0.001947385
C     3.365623570    -2.053125976     0.443621003
C     4.535816853    -2.798199640     0.396153496
C     5.705078351    -2.231267724    -0.102632838
C     5.701949592    -0.913681554    -0.542129433
C     4.532996742    -0.160152061    -0.488759624
C    -2.817514829     0.460888746     0.129472934
C    -3.558568214    -0.779738886     0.421710297
C    -4.625834237    -1.135476663    -0.408802585
C    -5.353039489    -2.293045001    -0.158192390
C    -5.029456368    -3.095520447     0.930953320
C    -3.982293218    -2.734254955     1.773027488
C    -3.250304238    -1.580556410     1.523418867
C    -2.291340866     2.609569763    -0.299436717
C    -3.364723090     1.770279737     0.043426674
C    -4.650472983     2.313747209     0.234865934
C    -4.808518425     3.666686785     0.062178491
C    -3.713909323     4.494486515    -0.292021401
C    -2.446566456     3.993380683    -0.476314702
H    -0.251202239     2.060728450    -0.648421153
H     0.404902728    -0.101176678    -3.324872517
H     1.982930218    -2.084836754    -2.316001757
H     0.356617687    -3.908755920    -1.192229912
H    -2.200417351    -3.092380972    -1.534183751
H    -2.140169258    -0.738988108    -2.800227457
H    -0.346723151     0.736711356     2.109050354
H    -0.336223180     1.543618781     4.437439547
H     1.810767074     2.028593330     5.575677747
H     3.950295393     1.702102509     4.367014184
H     3.948888381     0.898378877     2.042383296
H     2.494207621     0.711120113    -2.642554561
H     2.769498879     2.751043683    -3.984721998
H     2.522409786     4.982418455    -2.930252295
H     2.020537012     5.150393903    -0.508029681
H     1.756114753     3.111688064     0.849106640
H     2.461099471    -2.502315422     0.840870349
H     4.535251644    -3.823666645     0.750143868
H     6.617693037    -2.816315010    -0.144543912
H     6.611692434    -0.465101343    -0.926903279
H     4.549976159     0.869320789    -0.827578132
H    -4.879982239    -0.507083018    -1.257080342
H    -6.175262752    -2.565289866    -0.811402705
H    -5.600000627    -3.996560899     1.129827419
H    -3.736695161    -3.349097764     2.632240187
H    -2.443918856    -1.300825875     2.190983760
H    -5.483189355     1.676620885     0.510995801
H    -5.784053150     4.118791203     0.200484917
H    -3.884206885     5.558504683    -0.417705809
H    -1.611146582     4.630483353    -0.742880237
72
ac-5+_CAM-B3LYP
P     1.345721734     0.225715112     0.569413656
O     0.802135741    -3.589053937     0.549119231
N     0.570034359    -2.604423617    -0.056205194
C     0.568982932     0.125756829    -2.930569060
C     1.793990084    -0.573054404    -2.646152912
C     1.543444830    -1.959983410    -2.827644816
C     0.181872867    -2.128496677    -3.233007829
C    -0.401275335    -0.844654124    -3.298182475
C     0.330704713     0.852974554     1.957721395
C    -0.580719930    -0.018675061     2.561145887
C    -1.332682310     0.393475024     3.653901340
C    -1.179892008     1.682162601     4.157735058
C    -0.268504497     2.552128181     3.569486765
C     0.484845275     2.141394779     2.474413581
C     2.133568526     1.711364556    -0.159389640
C     3.520387252     1.873895435    -0.162353299
C     4.093735201     2.997909881    -0.750995859
C     3.290953504     3.970807664    -1.331834113
C     1.907040601     3.819261220    -1.324604629
C     1.330853950     2.695895185    -0.747411558
C     2.718357711    -0.646643128     1.419859606
C     3.492972989    -1.582120451     0.727326534
C     4.567586296    -2.207650835     1.346410727
C     4.877014784    -1.912721443     2.669405092
C     4.111820995    -0.986214364     3.367666537
C     3.040352263    -0.353750437     2.748298419
RE    0.308867501    -1.211142164    -1.080682433
N    -2.337147824    -1.989762031     0.077961938
N    -1.695296658    -0.867829632    -0.364469031
C    -2.549982998     0.145236918    -0.239014412
C    -2.305863753     1.552519814    -0.618089219
C    -2.298868837     2.530817890     0.380742492
C    -2.176134879     3.873877033     0.044781995
C    -2.075234557     4.255433245    -1.289236396
C    -2.102508297     3.288945399    -2.289952998
C    -2.223735033     1.944934415    -1.956071633
C    -3.594512212    -1.708952144     0.508390153
C    -3.773528203    -0.331718559     0.313886828
C    -4.998881892     0.273729075     0.649054609
C    -5.986824463    -0.523219880     1.175599853
C    -5.782793762    -1.910549510     1.370823197
C    -4.597160967    -2.529407903     1.045211582
H     0.433581677     1.195879376    -2.917091298
H     2.743243979    -0.114794656    -2.410948012
H     2.262970173    -2.757258809    -2.698860412
H    -0.308458188    -3.064785508    -3.458512427
H    -1.434286945    -0.651661007    -3.550036653
H    -0.699905010    -1.027547098     2.179486802
H    -2.036258914    -0.292097086     4.114232491
H    -1.765499612     2.004214696     5.012495298
H    -0.138240660     3.553872085     3.965516868
H     1.192736689     2.828315093     2.024945142
H     4.159413914     1.129338522     0.297772219
H     5.172555545     3.112122847    -0.747154098
H     3.740362442     4.847493369    -1.786215939
H     1.270896852     4.577908126    -1.768415859
H     0.251982819     2.593256141    -0.745537234
H     3.255085384    -1.826009071    -0.301916214
H     5.158842542    -2.932202783     0.796588448
H     5.711350686    -2.406806266     3.155936120
H     4.346410186    -0.753851113     4.400999344
H     2.453936669     0.365817399     3.307332649
H    -1.845870814    -2.868959697     0.074100127
H    -2.380890140     2.234632888     1.420872451
H    -2.164781328     4.623997612     0.828276699
H    -1.992171490     5.305382761    -1.550008646
H    -2.050156758     3.582669543    -3.333098420
H    -2.291315164     1.200517623    -2.740247742
H    -5.150395560     1.336214249     0.494541966
H    -6.943290776    -0.090538448     1.446149379
H    -6.589686714    -2.503826275     1.787670811
H    -4.449550286    -3.593064479     1.193031240
72
sc-5'+_CAM-B3LYP
P     1.008658670     0.756341843     0.497602229
O     2.338552482    -2.853988226     0.860173583
N     1.864352829    -2.113905717     0.073519807
C     1.457564563     0.489732345    -2.928179069
C     2.731569123     0.119382890    -2.367224816
C     2.893316492    -1.281823754    -2.598122923
C     1.722716371    -1.776925745    -3.260184031
C     0.863277206    -0.659586491    -3.470014375
C    -0.240981053     0.545775727     1.823931305
C    -0.136225826    -0.595218390     2.629277870
C    -0.988223855    -0.772299805     3.709117853
C    -1.956299142     0.186370789     3.999149522
C    -2.067038161     1.319108549     3.203403043
C    -1.213144474     1.501348170     2.117517112
C     0.660313120     2.390582286    -0.254438867
C     1.544290164     3.462836443    -0.124262244
C     1.259717755     4.684410919    -0.729005454
C     0.090685206     4.848881660    -1.459441606
C    -0.795530533     3.783050537    -1.595305351
C    -0.511040954     2.558911379    -1.005565006
C     2.533205775     1.000735483     1.489864669
C     3.749348053     0.421747161     1.126685001
C     4.891425109     0.637654613     1.891488639
C     4.829385684     1.434974213     3.026382911
C     3.620083384     2.013980414     3.400851650
C     2.479041260     1.795399007     2.642410281
RE    1.250824898    -1.019739700    -1.137221000
N    -0.889795467    -1.673751560    -1.069293697
N    -1.816953095    -0.619215271    -1.387075932
C    -2.789740122    -0.667529972    -0.529861178
C    -3.898878048     0.295394332    -0.608338963
C    -4.563609409     0.719939138     0.545223949
C    -5.603594956     1.635951066     0.452190211
C    -5.989564012     2.130369265    -0.788716437
C    -5.327918451     1.714332324    -1.940650442
C    -4.285979141     0.802986822    -1.852994992
C    -1.442200358    -2.396998875     0.050216462
C    -2.633415838    -1.778909741     0.407252469
C    -3.422608244    -2.321944484     1.419907893
C    -2.969070116    -3.470112225     2.052154566
C    -1.759743886    -4.069328769     1.682733726
C    -0.970715658    -3.543748861     0.665957120
H     1.025420717     1.478786047    -2.918080716
H     3.471358918     0.800293364    -1.973318300
H     3.762639646    -1.870750859    -2.338394073
H     1.566516609    -2.784784596    -3.617296743
H    -0.126128795    -0.694976965    -3.907356606
H     0.624772328    -1.342025448     2.424413704
H    -0.892824656    -1.656540089     4.330038376
H    -2.614946196     0.052964138     4.851167900
H    -2.811328961     2.075502966     3.430593170
H    -1.302038707     2.396979078     1.513882743
H     2.456889466     3.354138222     0.449355258
H     1.956944812     5.508731723    -0.622948175
H    -0.130667509     5.803407111    -1.925208745
H    -1.711096872     3.903092916    -2.165148201
H    -1.193662982     1.726702397    -1.143191667
H     3.806349539    -0.212327589     0.250799586
H     5.828611123     0.175286336     1.600413518
H     5.719468791     1.601422780     3.623932903
H     3.564024711     2.632058081     4.290601253
H     1.540071814     2.241903573     2.952325511
H    -0.884476572    -2.286769464    -1.885451925
H    -4.243609838     0.364265383     1.517624316
H    -6.112954436     1.966024320     1.351242293
H    -6.807440245     2.839665548    -0.859307987
H    -5.631635569     2.095107111    -2.909909307
H    -3.773148604     0.463812025    -2.746027556
H    -4.371895482    -1.877791914     1.692673072
H    -3.564372174    -3.918016004     2.840094298
H    -1.433147214    -4.968566680     2.193767633
H    -0.033592799    -4.008800419     0.384353255
72
ac-5'+_CAM-B3LYP
RE    0.827719507    -1.219707015     1.076680468
P     1.259498289     0.764359176    -0.233675250
O    -0.216294868     0.376436325     3.286029935
N     0.161460975    -0.255517781     2.374785914
N    -1.180409183    -1.764988771     0.199382167
N    -2.255765450    -1.114892991     0.907321915
C     2.460582899    -2.498638685    -0.000065541
C     2.992858972    -1.745281516     1.108295206
C     2.370822743    -2.250007935     2.290679601
C     1.454930002    -3.288338301     1.922581196
C     1.540814699    -3.433894732     0.512978037
C    -0.151516920     1.678013647    -0.964629027
C    -1.165190809     2.076563379    -0.085382687
C    -2.209138632     2.873593906    -0.533914293
C    -2.263731865     3.266502801    -1.868716348
C    -1.267449983     2.865036738    -2.749212186
C    -0.208861950     2.080898116    -2.299501151
C     2.442576758     0.460535391    -1.602320714
C     3.765987611     0.896594984    -1.516203110
C     4.673637934     0.598500208    -2.529151226
C     4.269525848    -0.129207005    -3.640185442
C     2.950227187    -0.564130220    -3.737287241
C     2.045170276    -0.278123592    -2.723703484
C     2.066277315     2.082621201     0.758737338
C     2.651631788     1.816821992     1.997143039
C     3.288235905     2.828190689     2.709546702
C     3.346633100     4.114848850     2.190785382
C     2.765711993     4.390830314     0.956416190
C     2.127941475     3.384181892     0.245727464
C    -3.114533269    -0.688506003     0.037134777
C    -4.349025775    -0.019501142     0.478004239
C    -4.875838709    -0.316085284     1.739289269
C    -6.041586345     0.298589815     2.170617298
C    -6.692574545     1.215621917     1.350557395
C    -6.170110897     1.521521371     0.098950510
C    -5.003749236     0.906786155    -0.338247370
C    -1.521579342    -1.729190863    -1.198569231
C    -2.720342876    -1.040550993    -1.330547414
C    -3.314777058    -0.919422304    -2.586005167
C    -2.671602896    -1.491802875    -3.673918322
C    -1.467924155    -2.186393456    -3.517820505
C    -0.871961535    -2.320952367    -2.268772652
H    -1.207055409    -2.729556552     0.532605506
H     2.737776565    -2.375630988    -1.036474309
H     3.801857382    -1.031948184     1.056888153
H     2.577152888    -1.927865345     3.302400269
H     0.862009362    -3.889784982     2.596537403
H     0.959902582    -4.130306655    -0.079086402
H    -1.132634956     1.781540491     0.959096275
H    -2.981218665     3.187135470     0.159992990
H    -3.077283061     3.894284823    -2.217720782
H    -1.300194154     3.175415998    -3.788371989
H     0.576678690     1.803512243    -2.991983840
H     4.094535952     1.477363344    -0.662107215
H     5.698630012     0.944363469    -2.447635145
H     4.976821164    -0.355277982    -4.431023942
H     2.625740391    -1.126067007    -4.607133191
H     1.021004148    -0.623870039    -2.811992528
H     2.605650212     0.818679158     2.414836426
H     3.732922664     2.608320683     3.674296054
H     3.839820069     4.904346940     2.747987189
H     2.804591072     5.395106785     0.548105952
H     1.671004983     3.615263947    -0.710480258
H    -4.366139169    -1.035732615     2.369527334
H    -6.446948574     0.058742735     3.147650160
H    -7.606789938     1.692385824     1.688063327
H    -6.670720276     2.242624154    -0.538368455
H    -4.582762013     1.179988445    -1.298369949
H    -4.266343764    -0.419186330    -2.712620004
H    -3.116685892    -1.415084710    -4.659650822
H    -0.997406621    -2.639043726    -4.384107935
H     0.055583703    -2.868131143    -2.145179204
71
sc-6_CAM-B3LYP
RE    0.802009199    -1.491429620    -0.538133194
P     1.424198333     0.703143806     0.209630459
O     1.924769559    -2.699818503     1.881197448
N     1.440481792    -2.193534023     0.921243033
N    -1.140044345    -1.088842734     0.053728353
C     0.788940639    -0.965564723    -2.843816328
N    -1.757276117     0.079017004    -0.247254408
C    -0.234166577    -1.909010589    -2.663651837
C     0.318132092    -3.099743502    -2.118598813
C     1.731301654    -2.886082875    -1.996619048
C     2.032755826    -1.559432209    -2.429278958
C     3.135845560     0.779615296     0.884660635
C     3.532507141     1.838564181     1.708658187
C     4.832466642     1.909129088     2.191317665
C     5.754974556     0.921030568     1.861922065
C     5.370150692    -0.137492878     1.049406829
C     4.068086082    -0.208393787     0.565284779
C     1.417358768     1.979922074    -1.110107960
C     2.588329164     2.599676598    -1.547474164
C     2.545103272     3.534820560    -2.578454086
C     1.334475664     3.862709324    -3.173933927
C     0.162079918     3.248005313    -2.740862678
C     0.198659863     2.307381030    -1.719821376
C     0.439385400     1.431171066     1.574134985
C     0.126592564     2.789939875     1.636740058
C    -0.584282984     3.297354889     2.720070773
C    -0.986082667     2.452996126     3.747820240
C    -0.673028629     1.098825028     3.692797818
C     0.034380669     0.588877220     2.612434341
C    -3.051232291    -0.032902551     0.013953075
C    -3.971246103     1.090337267    -0.217741813
C    -3.540478806     2.409556647    -0.038360573
C    -4.401622895     3.473018946    -0.271815822
C    -5.711969929     3.241089632    -0.679408324
C    -6.151440262     1.934187873    -0.856892913
C    -5.288457707     0.868456489    -0.631660614
C    -2.067864809    -1.973583751     0.528119649
C    -3.327314367    -1.336742695     0.528234597
C    -4.455853732    -2.016829514     1.018594302
C    -4.304542204    -3.311576738     1.463506659
C    -3.041187564    -3.944957627     1.441824314
C    -1.916332541    -3.294357541     0.985783534
H     0.660941724     0.044052022    -3.204630855
H    -1.288721650    -1.719544072    -2.808452752
H    -0.221254964    -4.007343711    -1.892572785
H     2.448324091    -3.617930427    -1.650360894
H     3.012386958    -1.118658101    -2.539775132
H     2.819595209     2.608425105     1.982574992
H     5.123665019     2.735027845     2.832321571
H     6.769280604     0.974052844     2.244548612
H     6.080818046    -0.917666823     0.796484385
H     3.766118741    -1.043643017    -0.055764906
H     3.538878585     2.359183770    -1.085411735
H     3.463277353     4.008292637    -2.911314018
H     1.302122782     4.594752862    -3.974761553
H    -0.788089516     3.499830514    -3.201291203
H    -0.708189197     1.806101712    -1.391055872
H     0.429232484     3.455854080     0.835902097
H    -0.826329481     4.354825995     2.756592930
H    -1.546140976     2.848313782     4.589182798
H    -0.988915156     0.432961313     4.489053873
H     0.261206131    -0.470843993     2.571199826
H    -2.526834685     2.585828909     0.304483189
H    -4.051578596     4.490369370    -0.124112389
H    -6.385879061     4.073501245    -0.855973828
H    -7.169605068     1.741871372    -1.181226306
H    -5.629835097    -0.147156254    -0.801560679
H    -5.423964024    -1.528672865     1.059054720
H    -5.162555587    -3.854817871     1.846320440
H    -2.956454462    -4.964467495     1.805641736
H    -0.941983887    -3.770334546     0.996246088
71
ac-6_CAM-B3LYP
RE    0.488321507    -0.817047161    -1.280309657
P     1.584169789     0.061285362     0.659927805
O    -0.021091960    -3.338148689     0.106414353
N     0.151698665    -2.301698754    -0.428960753
C     1.549030717     0.575077067    -2.841826691
C     0.285395555     0.285964760    -3.394398881
C     0.155420033    -1.115542471    -3.552261302
C     1.386065468    -1.704674701    -3.106346350
C     2.257960740    -0.665449259    -2.661836305
C     2.646571443    -1.193058037     1.497929136
C     3.008428221    -1.049585013     2.840792938
C     3.842965619    -1.977394794     3.450368620
C     4.329242324    -3.062229134     2.728794246
C     3.973889401    -3.216181720     1.394868804
C     3.134999364    -2.289858562     0.784873035
C     2.777950497     1.405141807     0.265303614
C     4.121244383     1.109715898     0.023450710
C     5.006464300     2.108842419    -0.368552354
C     4.563198964     3.416967735    -0.518102788
C     3.228700815     3.723159433    -0.271289535
C     2.341188064     2.726037371     0.115615752
C     0.565567709     0.715037747     2.037332048
C     0.989938764     1.746343135     2.881349037
C     0.195085301     2.155457833     3.945680451
C    -1.029336727     1.539287759     4.179178379
C    -1.455271120     0.509732078     3.348473181
C    -0.663470782     0.096852896     2.283735973
N    -1.320381469     0.126654866    -0.785384051
N    -2.371229114    -0.650721575    -0.432586988
C    -3.425454777     0.119177838    -0.200153455
C    -4.698961683    -0.474224602     0.233232560
C    -5.014102144    -1.793520762    -0.112293755
C    -6.207240336    -2.368269856     0.300350220
C    -7.114686814    -1.637504576     1.062532916
C    -6.809323374    -0.329164424     1.417654023
C    -5.610669523     0.245939088     1.011506050
C    -1.718530555     1.430825540    -0.805217864
C    -3.083583754     1.484788454    -0.434616600
C    -3.758473663     2.717752729    -0.429454748
C    -3.066179625     3.860736891    -0.764985352
C    -1.702395408     3.798906474    -1.125101730
C    -1.022025946     2.601430184    -1.159966033
H     1.932201364     1.556003201    -2.601827617
H    -0.498649504     1.009004678    -3.572122532
H    -0.701624603    -1.636092594    -3.952777196
H     1.620813413    -2.760020880    -3.134320229
H     3.289159276    -0.765878486    -2.358144916
H     2.628203762    -0.216176038     3.419943763
H     4.109148899    -1.854320733     4.495245874
H     4.977608119    -3.788871653     3.207928485
H     4.340438291    -4.064993698     0.826660523
H     2.848430042    -2.421345690    -0.252216201
H     4.484148006     0.095510672     0.149781940
H     6.047425707     1.861595568    -0.550669476
H     5.254753942     4.196648999    -0.820644892
H     2.874778881     4.743750240    -0.376693293
H     1.304716453     2.980308163     0.307356890
H     1.941551704     2.237332140     2.709771883
H     0.533602952     2.959778308     4.591087671
H    -1.652207547     1.864843656     5.006334509
H    -2.413378242     0.029190674     3.516302704
H    -1.019675363    -0.691499738     1.630965361
H    -4.304245807    -2.356207509    -0.708009409
H    -6.434244833    -3.392745420     0.021038770
H    -8.050496016    -2.086851050     1.379766802
H    -7.503180468     0.246754136     2.022640242
H    -5.367243552     1.255265979     1.324500683
H    -4.814084928     2.770290867    -0.185852191
H    -3.574024543     4.819715069    -0.768473517
H    -1.185401042     4.714455784    -1.397440737
H     0.015326614     2.560256293    -1.468326816
71
sc-7_CAM-B3LYP
RE    0.119258918    -1.079193228    -1.033708581
P     1.500964019     0.254140684     0.413413141
O    -0.380531978    -3.002944212     1.108459257
N    -0.212692946    -2.188617799     0.265675499
N    -1.069320654     1.609540487    -1.113197497
N    -1.376464885     0.357397453    -0.705318152
C     1.144673109    -0.394096031    -3.040779399
C     1.691224498    -1.633051689    -2.550301579
C     0.632989875    -2.590432759    -2.585638220
C    -0.553522465    -1.946188739    -3.068847561
C    -0.206686326    -0.598864113    -3.358159253
C     0.627656819     1.287877618     1.650485738
C    -0.378696111     0.677825619     2.405315442
C    -1.040495901     1.390455304     3.395965192
C    -0.712998014     2.720415945     3.638424844
C     0.283467273     3.333197318     2.889592885
C     0.954056478     2.620572035     1.900721185
C     2.645316801     1.401291748    -0.451331322
C     4.031332331     1.294208628    -0.329761967
C     4.866786665     2.168910374    -1.019359503
C     4.326339942     3.159807372    -1.827823862
C     2.943928017     3.271925553    -1.952625156
C     2.103846237     2.397279333    -1.275386347
C     2.613943781    -0.754103520     1.476180157
C     2.972066951    -2.049200350     1.099519076
C     3.839056816    -2.800820855     1.885371310
C     4.355261756    -2.267275732     3.059415563
C     4.001464772    -0.978707152     3.446789135
C     3.135959328    -0.227521305     2.662539719
C    -2.618695314     0.288690083    -0.177610223
C    -3.255823427    -0.917489903     0.377782368
C    -3.381147337    -2.103327320    -0.351799454
C    -4.020256398    -3.209104676     0.192653215
C    -4.561318649    -3.147190538     1.472585331
C    -4.460231862    -1.968823164     2.202647641
C    -3.813307682    -0.864967689     1.660219076
C    -2.150831582     2.364845562    -0.843725640
C    -3.167694200     1.584474675    -0.238148203
C    -4.400811529     2.172496750     0.121075692
C    -4.577172724     3.511228225    -0.118487310
C    -3.550817729     4.293795471    -0.717619422
C    -2.350422319     3.744557863    -1.084904207
H     1.676128512     0.541932854    -3.119446794
H     2.729727100    -1.820544032    -2.320683413
H     0.712396810    -3.633191860    -2.309779678
H    -1.512136041    -2.410970741    -3.244337688
H    -0.897198331     0.177530201    -3.655930056
H    -0.650184376    -0.356335610     2.219674663
H    -1.818374153     0.904633712     3.976170709
H    -1.237014797     3.278552437     4.407677981
H     0.541232075     4.371734396     3.070794874
H     1.728436812     3.109972631     1.321300146
H     4.467027701     0.530660669     0.303966809
H     5.943192708     2.073150896    -0.918518105
H     4.979023996     3.843245278    -2.361871936
H     2.515882954     4.043773002    -2.584665857
H     1.023061635     2.458510103    -1.384257165
H     2.558520751    -2.472917745     0.191576077
H     4.102788292    -3.808840253     1.582031121
H     5.027122211    -2.855720979     3.676172246
H     4.395648100    -0.558255916     4.366373282
H     2.858794662     0.772430486     2.978266545
H    -2.978497648    -2.148274334    -1.356670766
H    -4.105455138    -4.121933821    -0.388921121
H    -5.061936692    -4.011937481     1.896311262
H    -4.881936394    -1.909190716     3.201291404
H    -3.726064059     0.053055736     2.232482175
H    -5.188794019     1.575817821     0.570315151
H    -5.514982838     3.989181775     0.146867600
H    -3.732320222     5.350797631    -0.888550615
H    -1.570014776     4.339688632    -1.548335177
71
ac-7_CAM-B3LYP
P     1.304944058     0.218302083     0.553433018
O     0.878083436    -3.547381285     0.637958852
N     0.600549923    -2.592686275     0.008838211
C     0.493368147     0.044939069    -2.964016327
C     1.726279294    -0.649799510    -2.702723177
C     1.457641320    -2.041827391    -2.820784433
C     0.078820567    -2.215640725    -3.166530582
C    -0.496722737    -0.931676070    -3.251675532
C     0.300592211     0.855304912     1.948761122
C    -0.681912289     0.017084511     2.483830915
C    -1.439191458     0.433890344     3.572617683
C    -1.224692863     1.687915755     4.134711943
C    -0.247744727     2.526673487     3.607672098
C     0.511836871     2.113431230     2.519066917
C     2.080749158     1.714083960    -0.184396253
C     3.466722105     1.864813334    -0.261714818
C     4.021245858     2.984238572    -0.876108352
C     3.199943230     3.967737406    -1.411934487
C     1.817683529     3.828303516    -1.332557360
C     1.261027669     2.708977371    -0.727792739
C     2.715649452    -0.595184745     1.419898696
C     3.503708963    -1.526382788     0.738027990
C     4.599383441    -2.117231986     1.355064105
C     4.917236617    -1.794000112     2.669084532
C     4.136719090    -0.874590333     3.359408957
C     3.045085683    -0.277116199     2.739904386
RE    0.306920603    -1.235280186    -1.049970926
N    -2.250257490    -2.058052376     0.068766552
N    -1.678266520    -0.913287227    -0.374387213
C    -2.522149415     0.142930049    -0.248152647
C    -2.288130063     1.547787759    -0.639630951
C    -2.321424001     2.545814867     0.342722983
C    -2.210370038     3.889182006     0.002210158
C    -2.068252495     4.265839797    -1.329420177
C    -2.049870415     3.287506720    -2.318643166
C    -2.168159134     1.945141794    -1.975507225
C    -3.479727990    -1.723736291     0.494520438
C    -3.714073368    -0.336472392     0.321255648
C    -4.954607658     0.232624371     0.691193625
C    -5.908076998    -0.589215020     1.233128394
C    -5.666850023    -1.981905562     1.414946896
C    -4.477691078    -2.557880341     1.055610598
H     0.358824276     1.115269352    -2.969765132
H     2.687304366    -0.188764923    -2.528584763
H     2.175861183    -2.839819311    -2.689552850
H    -0.434941373    -3.155038726    -3.309547170
H    -1.544384257    -0.742999312    -3.435432520
H    -0.873720589    -0.953851195     2.038314089
H    -2.207685364    -0.220824894     3.969495575
H    -1.820940894     2.013228835     4.981460078
H    -0.076923606     3.506391007     4.042671785
H     1.267145241     2.776147591     2.110721108
H     4.120891152     1.110773639     0.160287005
H     5.100529052     3.086188654    -0.928765919
H     3.634070320     4.841292706    -1.887828771
H     1.162714584     4.590515176    -1.741766770
H     0.183417243     2.615167016    -0.673188631
H     3.251015939    -1.794194420    -0.281952442
H     5.198185884    -2.840277144     0.810699132
H     5.766988991    -2.262255520     3.155465449
H     4.373659732    -0.621668509     4.387837860
H     2.444155991     0.434728053     3.293296774
H    -2.429527465     2.254735301     1.381800757
H    -2.234032140     4.643954967     0.782017622
H    -1.987723551     5.315066435    -1.596231448
H    -1.964454966     3.570809343    -3.363337588
H    -2.202474595     1.195368350    -2.756197804
H    -5.142655563     1.293076570     0.551077530
H    -6.868918759    -0.180155040     1.530076396
H    -6.452177954    -2.595078923     1.847072099
H    -4.290536667    -3.618438956     1.187689875
72
ac-4+_M06
RE   -0.639561687    -1.548566147     0.053155262
P    -1.668068247     0.635890072    -0.110994706
N     1.864311394    -0.098927159     0.602105470
C     3.105030970     0.094849052     0.320658443
N     0.886062642    -0.745489545     0.888369012
N    -0.173530821    -1.514178358    -1.635359229
O     0.059703853    -1.562927751    -2.792466902
C     3.612313319     1.479228222     0.333881627
C     4.610318254     1.877273601    -0.563401041
C     5.071108488     3.188068229    -0.558880382
C     4.547517708     4.111476405     0.342012567
C     3.552015071     3.721999609     1.234581186
C     3.085840847     2.414912538     1.230352099
C     3.961342238    -1.071469477     0.022108278
C     5.305698732    -1.075084206     0.412240783
C     6.101110449    -2.185322651     0.159643650
C     5.568705893    -3.296642765    -0.487199367
C     4.233354330    -3.297471541    -0.881596621
C     3.431325953    -2.193606737    -0.626092518
C    -2.077815771    -3.388097172    -0.014871199
C    -2.635557148    -2.422887209     0.857215939
C    -1.749416637    -2.269246429     1.976562266
C    -0.656380917    -3.151539315     1.784522419
C    -0.832847100    -3.819923506     0.542267902
C    -0.508489573     1.994889243    -0.469508759
C    -0.563141506     3.214712984     0.212213883
C     0.278821671     4.256585809    -0.162195690
C     1.178140839     4.087304478    -1.209707025
C     1.235448909     2.875290977    -1.891502736
C     0.394999189     1.830973317    -1.526001558
C    -2.469916709     1.030198968     1.475806326
C    -1.665586751     1.211882102     2.609086031
C    -2.249716136     1.408973832     3.853393390
C    -3.638285612     1.409457711     3.980182162
C    -4.439808677     1.222414227     2.860168003
C    -3.859986883     1.035821617     1.607617580
C    -2.945113162     0.777334279    -1.400607951
C    -3.339796943    -0.326129069    -2.159019935
C    -4.315641427    -0.185562567    -3.141258417
C    -4.899484242     1.055338961    -3.367349258
C    -4.506022902     2.162315871    -2.617545921
C    -3.528859799     2.028140773    -1.641423111
H     5.018101902     1.157176037    -1.269741590
H     5.845292529     3.488735281    -1.260225114
H     4.919235515     5.133113782     0.352038900
H     3.143263400     4.438671868     1.943122212
H     2.314169487     2.105139423     1.933563666
H     5.720284676    -0.210686187     0.925935515
H     7.141855714    -2.183370496     0.472943116
H     6.195850754    -4.161298690    -0.688376334
H     3.819327298    -4.157644161    -1.401746369
H     2.394293738    -2.184543829    -0.958236453
H    -2.499174228    -3.721350796    -0.956294982
H    -3.575482092    -1.900292938     0.716531429
H    -1.906053140    -1.607256919     2.820786391
H     0.207649123    -3.243565847     2.431420050
H    -0.160512252    -4.551713013     0.111008845
H    -1.267801907     3.356412064     1.029574428
H     0.230549109     5.204429416     0.368405832
H     1.840823312     4.900898013    -1.493886901
H     1.938504989     2.740939800    -2.709552317
H     0.437960807     0.891809483    -2.075937315
H    -0.579456975     1.190071897     2.515779389
H    -1.621974544     1.558416354     4.728165829
H    -4.093660704     1.557426110     4.955921303
H    -5.522377664     1.225463091     2.956872216
H    -4.493377858     0.897880355     0.732803241
H    -2.874249562    -1.296258464    -1.991809221
H    -4.614559523    -1.046199995    -3.733715217
H    -5.660413643     1.164773966    -4.135789125
H    -4.957786107     3.133752597    -2.800155844
H    -3.215015446     2.898008291    -1.065319557
72
sc-4+_M06
RE   -0.469341237    -1.568509950    -0.315189891
P    -1.750738961     0.467045479     0.034950687
N    -1.428510084    -2.008310605    -1.730848832
O    -2.142932927    -2.436856143    -2.561509135
C    -1.051365583    -3.302729597     1.099284857
C    -0.778143719    -2.155432723     1.888145129
C     0.595963392    -1.803621354     1.704228562
C     1.171374063    -2.759575461     0.809809453
C     0.155966119    -3.673239213     0.426972033
C    -1.289525920     1.876698105    -1.028995398
C    -1.291539592     3.189580516    -0.544118657
C    -0.977810160     4.244772853    -1.395424842
C    -0.661039039     3.996746429    -2.727900683
C    -0.670954202     2.693411995    -3.217069192
C    -0.985422434     1.635364135    -2.372800373
C    -1.549454487     1.080037403     1.743149991
C    -0.284369568     1.512916620     2.162415028
C    -0.087012895     1.924855096     3.473692134
C    -1.145981435     1.898571366     4.380018302
C    -2.402822801     1.470895055     3.968861558
C    -2.609424350     1.064771996     2.652023845
C    -3.542850715     0.248605357    -0.201653528
C    -4.127940081    -1.004326796     0.001314417
C    -5.505345996    -1.158440014    -0.104578659
C    -6.303814186    -0.063202852    -0.418685858
C    -5.726872083     1.186942027    -0.624281511
C    -4.350929648     1.346650646    -0.515505357
N     1.867014044     0.089211924    -0.863920474
C     3.057584426     0.399443743    -0.490166357
N     0.914045643    -0.532988604    -1.231703267
C     3.988766942    -0.744027439    -0.309815920
C     4.700091222    -0.897948333     0.885313169
C     5.479272387    -2.031519589     1.088970959
C     5.554390014    -3.016467203     0.108030335
C     4.848344223    -2.866767158    -1.083267902
C     4.064304800    -1.738175182    -1.290498669
C     3.385249813     1.810877318    -0.242057695
C     4.702160770     2.203766623     0.019608845
C     5.001831821     3.542614967     0.244434798
C     3.999023271     4.504919928     0.203665562
C     2.688482738     4.123289419    -0.078327096
C     2.382648362     2.790870692    -0.303696619
H    -2.003725086    -3.813757668     1.018349309
H    -1.489431612    -1.625697219     2.513519994
H     1.115474445    -0.984205280     2.188205888
H     2.198286085    -2.767513539     0.455984883
H     0.271176357    -4.502027886    -0.261105112
H    -1.534829278     3.388992015     0.498190518
H    -0.983122022     5.263586192    -1.015336794
H    -0.410083884     4.822295437    -3.388952978
H    -0.430834637     2.498972548    -4.258918442
H    -0.984325535     0.616909080    -2.758694842
H     0.548635203     1.546718753     1.457504766
H     0.893727893     2.272254076     3.788885232
H    -0.989313055     2.217739039     5.407118256
H    -3.231836199     1.457645363     4.671701844
H    -3.598575329     0.738852189     2.334283606
H    -3.501052442    -1.863794330     0.236746415
H    -5.954640182    -2.135947219     0.049377560
H    -7.380119510    -0.185056180    -0.508996450
H    -6.350418328     2.041061545    -0.874931150
H    -3.905040012     2.325840073    -0.681097673
H     4.627598190    -0.136725636     1.659870268
H     6.025662985    -2.148347101     2.021378515
H     6.165760374    -3.900223644     0.270726150
H     4.912743883    -3.628973584    -1.855612412
H     3.507963335    -1.619624204    -2.219409905
H     5.497538995     1.462634708     0.032375260
H     6.029419031     3.834391004     0.445005863
H     4.238328011     5.550397533     0.379514541
H     1.897887537     4.868723898    -0.130809123
H     1.357425245     2.510127837    -0.549079336
72
4'+_M06
RE    0.110764440    -0.886295914     0.202966346
P    -1.998939796     0.351200956    -0.100943962
N     0.000397285    -1.447029506    -1.454051044
O    -0.099885959    -1.920256685    -2.530440227
C    -0.181660235    -2.989773155     1.143733455
C    -1.008820667    -2.065859885     1.838211501
C    -0.159703862    -1.138278105     2.530574839
C     1.173778976    -1.474645153     2.222987253
C     1.172328629    -2.604989249     1.341646383
C    -1.883022939     1.732561953    -1.273479902
C    -2.411581337     2.989473429    -0.973956306
C    -2.378727912     3.998330758    -1.932232516
C    -1.824197349     3.755512674    -3.183257719
C    -1.304871359     2.498667805    -3.485746066
C    -1.332612157     1.487583800    -2.535885570
C    -2.518580900     1.017371464     1.510121512
C    -1.743975364     2.015157759     2.120200415
C    -2.068472305     2.457772467     3.396469985
C    -3.152097660     1.905298116     4.077042588
C    -3.919107892     0.913185011     3.476573550
C    -3.607717247     0.469417069     2.194342007
C    -3.376768514    -0.661623441    -0.727456558
C    -3.250940933    -2.031686343    -0.964651713
C    -4.328271215    -2.757627878    -1.463772846
C    -5.534271763    -2.118800366    -1.726388717
C    -5.665451831    -0.750243338    -1.499249936
C    -4.591681418    -0.021080176    -1.008704428
N     1.690198006     0.369010715     0.006158892
C     2.994849545     0.400413341    -0.130792224
N     0.669268805     1.099292149     0.196842934
C     3.664650470    -0.904245444    -0.333311290
C     4.588505224    -1.376982807     0.606521452
C     5.162185311    -2.635021806     0.458163649
C     4.824499761    -3.432523645    -0.633461885
C     3.923681558    -2.961045268    -1.584872214
C     3.351412188    -1.701357216    -1.438420971
C     3.715122938     1.672035153    -0.052430102
C     5.081600449     1.711278216    -0.375116578
C     5.788905703     2.902255291    -0.305030328
C     5.151180398     4.076500763     0.084552405
C     3.795650194     4.050596041     0.397889867
C     3.078680416     2.864102116     0.328142752
H    -0.522953443    -3.811874994     0.524594918
H    -2.092241824    -2.088539961     1.885431113
H    -0.495109162    -0.305096098     3.138088863
H     2.057593304    -0.927050242     2.531673331
H     2.049934144    -3.088684661     0.925957137
H    -2.850499114     3.186163467     0.001976748
H    -2.788694516     4.976843448    -1.696217214
H    -1.797741123     4.546527226    -3.928189675
H    -0.874690935     2.306131940    -4.464901118
H    -0.928184142     0.507640763    -2.783235658
H    -0.880834611     2.426500477     1.600160645
H    -1.471660732     3.237205271     3.863224790
H    -3.399872868     2.252971977     5.076626894
H    -4.768206965     0.484913329     4.002735702
H    -4.221004561    -0.298821390     1.726124869
H    -2.304844711    -2.535620309    -0.776929422
H    -4.221036222    -3.822315751    -1.653293794
H    -6.374860167    -2.686106887    -2.117378832
H    -6.605575412    -0.248782190    -1.712931312
H    -4.694831562     1.051150620    -0.845775825
H     4.852505512    -0.749380483     1.457238722
H     5.875472498    -2.994298989     1.195789448
H     5.276474985    -4.414241745    -0.750330414
H     3.677912989    -3.568629678    -2.452349434
H     2.666859893    -1.320312501    -2.194295556
H     5.587015417     0.801931204    -0.691367163
H     6.845118177     2.913740131    -0.561942539
H     5.707194742     5.008945050     0.137622470
H     3.289123621     4.965176339     0.696486945
H     2.017458335     2.860854303     0.564220720
72
sc-5+_M06
RE    0.269415437    -1.193732675    -0.878343135
P     1.413410817     0.418712897     0.498875549
O    -0.468669962    -2.766135213     1.486658603
N    -0.215770393    -2.100638805     0.547374683
N    -1.206195444     1.422304689    -1.425406931
N    -1.389378921     0.161393922    -0.937335073
C     1.455675073    -0.712745120    -2.789612579
C     2.116688431    -1.718680439    -1.988416027
C     1.257674047    -2.860650517    -1.968130037
C     0.087198170    -2.572713024    -2.746186034
C     0.230015426    -1.257061318    -3.248752506
C     0.347687740     1.571132911     1.444112031
C    -0.714809185     1.001821333     2.156722423
C    -1.559989607     1.804025852     2.913926089
C    -1.365729302     3.181664414     2.956460992
C    -0.301611156     3.751522145     2.266463001
C     0.559985865     2.950695551     1.522229727
C     2.561500065     1.442271109    -0.500211325
C     3.894195408     1.038619291    -0.622966739
C     4.750498670     1.685550715    -1.509651000
C     4.290968513     2.748676256    -2.278720656
C     2.971301835     3.174119282    -2.150116897
C     2.112254261     2.524124018    -1.271092605
C     2.478359574    -0.325355291     1.783559455
C     2.812626842    -1.680595973     1.756492141
C     3.662170630    -2.209528276     2.723829518
C     4.181408458    -1.388066932     3.717860677
C     3.853739774    -0.034305567     3.748479441
C     3.005211571     0.496814712     2.786861325
C    -2.602356996     0.122216231    -0.379079971
C    -3.182497852    -1.085839554     0.211292124
C    -3.229159400    -2.283457647    -0.509850816
C    -3.791703528    -3.418206766     0.057694177
C    -4.317244558    -3.366818536     1.346573428
C    -4.289942327    -2.174828410     2.063265558
C    -3.730095086    -1.035574639     1.496952932
C    -2.268909100     2.223858527    -1.137505872
C    -3.201736442     1.410599548    -0.466759654
C    -4.430754549     1.949763457    -0.052219692
C    -4.666023537     3.285182940    -0.298368756
C    -3.708563784     4.086963963    -0.958108482
C    -2.502532776     3.578009992    -1.397196664
H    -0.322783537     1.655133695    -1.856153644
H     1.858789226     0.265314309    -3.030260604
H     3.120283179    -1.654811770    -1.585068745
H     1.462766314    -3.798765544    -1.464415119
H    -0.745515543    -3.240890751    -2.926135721
H    -0.520778505    -0.724406757    -3.823394113
H    -0.876332358    -0.076339104     2.133997430
H    -2.371777225     1.350159047     3.478652078
H    -2.034758009     3.808571204     3.540241094
H    -0.129747393     4.823802671     2.316614491
H     1.407107054     3.407704614     1.015448387
H     4.269392590     0.214541043    -0.017693283
H     5.783948161     1.359107440    -1.592834904
H     4.961491616     3.254104978    -2.968554359
H     2.612177139     4.020860331    -2.729855960
H     1.093845907     2.896476207    -1.158028182
H     2.402721289    -2.324546246     0.979836976
H     3.913492308    -3.266734052     2.702184935
H     4.842173908    -1.803086240     4.474686236
H     4.257987694     0.607880723     4.526644300
H     2.746387095     1.554512371     2.817909976
H    -2.834276923    -2.309327264    -1.523742078
H    -3.831560748    -4.344760085    -0.509223490
H    -4.755669735    -4.257091358     1.789758917
H    -4.703585658    -2.132510463     3.067364273
H    -3.696220661    -0.101764738     2.056808640
H    -5.169414969     1.325315462     0.444512574
H    -5.604884666     3.734579575     0.012449891
H    -3.932354991     5.136699469    -1.130149163
H    -1.774456626     4.197966126    -1.913669019
72
ac-5+_M06
P     1.245682658     0.211923865     0.634764332
O     0.790091339    -3.602321801     0.506137358
N     0.589207262    -2.613728295    -0.110079781
C     0.835795008     0.186901452    -2.897318461
C     2.030603901    -0.514298202    -2.493978429
C     1.809282934    -1.899328539    -2.745959657
C     0.504084186    -2.061838759    -3.312495797
C    -0.079877004    -0.778329174    -3.402355645
C     0.087656633     0.812256119     1.917639249
C    -0.855808857    -0.088220662     2.422330424
C    -1.739052859     0.304824948     3.421112430
C    -1.675419844     1.598702747     3.934203041
C    -0.724167130     2.493419010     3.451391308
C     0.153870496     2.105141064     2.443660602
C     2.093670554     1.710957429     0.017544620
C     3.471469326     1.888465647     0.165507727
C     4.087598812     3.023823684    -0.356441719
C     3.336923724     3.988280517    -1.018733311
C     1.960707991     3.820842924    -1.159231403
C     1.342851620     2.687603362    -0.647401529
C     2.532546786    -0.655515860     1.606342422
C     3.397128699    -1.556842063     0.976591587
C     4.438116978    -2.145015361     1.684510057
C     4.622172168    -1.842218598     3.030359936
C     3.766896208    -0.947251299     3.664446673
C     2.727853337    -0.351976097     2.957430249
RE    0.398183539    -1.203830864    -1.139124789
N    -2.312877152    -2.016500916    -0.111306913
N    -1.659286099    -0.895317376    -0.544632376
C    -2.503578663     0.129051738    -0.389316659
C    -2.231080200     1.525965616    -0.751643074
C    -2.332412224     2.510467389     0.238418907
C    -2.141298606     3.849180787    -0.082282150
C    -1.872142425     4.221798586    -1.396962223
C    -1.793514788     3.250700375    -2.392404597
C    -1.975744878     1.909486314    -2.071283161
C    -3.555271727    -1.722002522     0.358322568
C    -3.718826378    -0.336077048     0.184721567
C    -4.919814852     0.285097171     0.567567209
C    -5.902401258    -0.502515220     1.125650090
C    -5.714691910    -1.892447984     1.298987684
C    -4.550672725    -2.529981177     0.920478510
H     0.686114626     1.259394878    -2.858358884
H     2.948236058    -0.057381085    -2.140738314
H     2.512639787    -2.700774488    -2.547644692
H     0.044166217    -2.996211959    -3.609087927
H    -1.088199197    -0.584420914    -3.751007785
H    -0.897212460    -1.105957398     2.033134330
H    -2.477850194    -0.399178273     3.797638651
H    -2.363358395     1.906835851     4.717598911
H    -0.663965690     3.499007919     3.860664393
H     0.890587439     2.811802199     2.065738894
H     4.068622498     1.145020693     0.690061937
H     5.160264827     3.154041830    -0.238035433
H     3.822451448     4.872923177    -1.422784431
H     1.362572708     4.574001609    -1.667846776
H     0.267411271     2.563860083    -0.758198789
H     3.254214671    -1.800038360    -0.075533387
H     5.103225801    -2.845492903     1.186102609
H     5.432697032    -2.306833157     3.585974121
H     3.907035428    -0.709875806     4.715865835
H     2.067634723     0.350116435     3.462646569
H    -1.830126253    -2.903041754    -0.130514532
H    -2.539084921     2.216358961     1.266781929
H    -2.205074092     4.603047902     0.698811048
H    -1.735903685     5.270761244    -1.648740459
H    -1.607000851     3.539222079    -3.424077805
H    -1.954425300     1.154027127    -2.852861862
H    -5.060276261     1.353850617     0.424537019
H    -6.842515631    -0.055509101     1.436126147
H    -6.516117723    -2.478551544     1.741447766
H    -4.416526461    -3.599798399     1.051775436
72
sc-5'+_M06
P     0.875343897     0.642700659     0.648216112
O     2.456464310    -2.867471460     0.508572139
N     1.954006456    -2.052668296    -0.185953317
C     1.441811043     1.004446369    -2.693587883
C     2.712898192     0.698308330    -2.078505210
C     3.086442829    -0.607741226    -2.536095891
C     2.057418538    -1.105956106    -3.405771551
C     1.066764004    -0.089407164    -3.497000364
C    -0.391738614     0.146759925     1.875209112
C    -0.247967841    -1.124237224     2.446686833
C    -1.107230333    -1.539913156     3.453964457
C    -2.120657338    -0.693031112     3.900458213
C    -2.263050661     0.571888961     3.341726217
C    -1.401264787     0.995265857     2.331170717
C     0.451238122     2.340813634     0.119158026
C     1.383552793     3.377084035     0.213445880
C     1.083680824     4.636406998    -0.300870745
C    -0.147662198     4.873509473    -0.901139726
C    -1.083384437     3.845089222    -0.994632363
C    -0.783218103     2.583374543    -0.498495956
C     2.342851193     0.843942381     1.729108062
C     3.596279023     0.336234436     1.384182614
C     4.687357366     0.524056058     2.228460858
C     4.534002136     1.223481460     3.419143881
C     3.286197086     1.733492109     3.771884913
C     2.195356678     1.540983062     2.935888236
RE    1.321115310    -0.802739866    -1.238162688
N    -0.780284827    -1.604821356    -1.420166481
N    -1.695383321    -0.518100402    -1.621129146
C    -2.670100436    -0.665188898    -0.764029134
C    -3.730763235     0.341577909    -0.682276675
C    -4.379441753     0.599042096     0.530541499
C    -5.344457561     1.595888800     0.607260310
C    -5.673557129     2.336810775    -0.523339806
C    -5.029908968     2.086613524    -1.733954186
C    -4.060432605     1.097497741    -1.814618022
C    -1.345029316    -2.468219453    -0.419845267
C    -2.532282224    -1.885970191     0.016306582
C    -3.332680592    -2.556277924     0.942496496
C    -2.895172511    -3.787853030     1.409281887
C    -1.690052678    -4.346218650     0.965186806
C    -0.887361528    -3.693730931     0.034538264
H     0.866784491     1.911808009    -2.547698187
H     3.318453012     1.380382986    -1.493063904
H     4.003285945    -1.129204752    -2.283421674
H     2.065522476    -2.048418258    -3.938711651
H     0.122090023    -0.171483085    -4.024822052
H     0.552423502    -1.786577918     2.115779151
H    -0.984346178    -2.526184676     3.894869834
H    -2.789654342    -1.016482044     4.694201334
H    -3.043716030     1.242451937     3.695367173
H    -1.516918140     1.991384974     1.907742369
H     2.346967566     3.205717451     0.690303771
H     1.816878280     5.435390490    -0.225680311
H    -0.379334465     5.859070446    -1.296852783
H    -2.050773218     4.019308620    -1.460501426
H    -1.507460112     1.779970058    -0.613917023
H     3.722097369    -0.217609339     0.456012763
H     5.657543598     0.117915077     1.954251190
H     5.386181950     1.369093778     4.078077399
H     3.162212630     2.277464125     4.704726950
H     1.220633117     1.934580670     3.222072709
H    -0.705041372    -2.097777963    -2.312833469
H    -4.091895872     0.053201726     1.427105161
H    -5.839160373     1.796733189     1.554173460
H    -6.434230175     3.110986169    -0.462837512
H    -5.292191172     2.660576282    -2.619007259
H    -3.553967925     0.890724205    -2.754461764
H    -4.281427160    -2.141959887     1.272458707
H    -3.501877455    -4.335775247     2.125110675
H    -1.378711168    -5.315090037     1.346581535
H     0.045132168    -4.129250577    -0.315522259
72
ac-5'+_M06
RE    0.878587287    -1.208580466     1.083816193
P     1.172814646     0.791927430    -0.233868120
O    -0.276007450     0.360432641     3.271496248
N     0.146031132    -0.270280129     2.373475481
N    -1.103899016    -1.868423300     0.186245939
N    -2.205855819    -1.282797328     0.897825564
C     2.603657850    -2.329578127    -0.000470844
C     3.061053710    -1.542146616     1.122014485
C     2.468088645    -2.114914582     2.295113443
C     1.646661577    -3.226481849     1.905949157
C     1.758593297    -3.344830882     0.493714130
C    -0.298595460     1.608478424    -0.956489491
C    -1.299970519     1.978857926    -0.048956870
C    -2.402649655     2.702111130    -0.482799034
C    -2.528866222     3.041028313    -1.829021458
C    -1.544723528     2.664713943    -2.735704964
C    -0.424878209     1.958672141    -2.301884289
C     2.376692856     0.543770548    -1.590438611
C     3.705972261     0.947205091    -1.436526903
C     4.652222463     0.630875585    -2.407972053
C     4.280849654    -0.079306898    -3.543893802
C     2.955320044    -0.474147215    -3.710864820
C     2.010798542    -0.171726175    -2.737583981
C     1.900715205     2.163428090     0.741804679
C     2.469559387     1.959305397     2.000021286
C     3.062495659     3.017520281     2.682930650
C     3.094189504     4.283972020     2.111621614
C     2.530911502     4.495856417     0.855192985
C     1.935050675     3.443574993     0.173927809
C    -3.038085401    -0.800094113     0.018356270
C    -4.280198856    -0.162474759     0.464499677
C    -4.769379817    -0.439766240     1.747477246
C    -5.942768890     0.151100272     2.191013066
C    -6.641958289     1.026003690     1.362439694
C    -6.160136545     1.312487566     0.089103008
C    -4.986361606     0.720432347    -0.359785307
C    -1.398133636    -1.763757382    -1.213677001
C    -2.594684781    -1.063714013    -1.350071722
C    -3.127085977    -0.861989608    -2.625044142
C    -2.430634466    -1.362683449    -3.717023033
C    -1.235441051    -2.070481891    -3.552478768
C    -0.697938821    -2.287704541    -2.287349347
H    -1.082926895    -2.847561641     0.481765360
H     2.870278734    -2.162997398    -1.038667367
H     3.816036939    -0.765625259     1.087315810
H     2.630249799    -1.780258057     3.313952235
H     1.092414324    -3.881601593     2.566081865
H     1.228171646    -4.070714816    -0.115947591
H    -1.208450045     1.719620633     1.006680887
H    -3.168295498     2.997403231     0.230675412
H    -3.392947867     3.608872891    -2.166978677
H    -1.634236368     2.937668054    -3.784367743
H     0.357276042     1.706538505    -3.014140560
H     4.007460331     1.513298400    -0.556709794
H     5.683508197     0.948047208    -2.276071643
H     5.021213405    -0.321287762    -4.301953253
H     2.656410685    -1.020174985    -4.602704360
H     0.979994248    -0.495332716    -2.870458130
H     2.444959689     0.970659698     2.454195585
H     3.495832529     2.850158593     3.665598522
H     3.555682633     5.110247969     2.646325164
H     2.552784202     5.485740941     0.406741476
H     1.492746483     3.617026667    -0.806446835
H    -4.220789488    -1.128823390     2.384239523
H    -6.317867540    -0.074263865     3.185764473
H    -7.563501302     1.485413582     1.710786356
H    -6.699220003     2.000972751    -0.556556565
H    -4.593044139     0.986211659    -1.337369786
H    -4.075727599    -0.355089389    -2.770967398
H    -2.830412401    -1.219359605    -4.717068659
H    -0.722772209    -2.466050081    -4.425918871
H     0.230984263    -2.838647650    -2.153643533
71
sc-6_M06
RE    0.910889785    -1.480115583    -0.502172176
P     1.343872535     0.739650124     0.275087718
O     1.833332155    -2.577745264     2.063131078
N     1.424879993    -2.128743125     1.039401637
N    -1.094550204    -1.154895544    -0.094145531
C     1.081021122    -0.930021957    -2.774348442
N    -1.730191203    -0.005891563    -0.426270756
C     0.119443520    -1.954736250    -2.705458508
C     0.703329061    -3.108043088    -2.114628043
C     2.079122357    -2.786020865    -1.841386399
C     2.322633081    -1.431030712    -2.237179944
C     2.963782357     0.905745513     1.129349810
C     3.240550125     2.027218639     1.918961085
C     4.487841142     2.180070167     2.511244924
C     5.473110597     1.214076170     2.324042200
C     5.206099546     0.094695618     1.544427052
C     3.957350461    -0.059217446     0.950129742
C     1.456485131     1.948732223    -1.097189395
C     2.689616044     2.435332282    -1.534689073
C     2.757509263     3.269282235    -2.648543628
C     1.596803208     3.627525983    -3.323713910
C     0.363392001     3.143983191    -2.889961494
C     0.288295837     2.301404876    -1.787665345
C     0.171701509     1.484560977     1.469160053
C    -0.115709265     2.851970077     1.483762650
C    -1.008693945     3.369809148     2.417857662
C    -1.625887887     2.524434111     3.333720605
C    -1.335749430     1.162847587     3.328566850
C    -0.435262649     0.644365032     2.406401461
C    -3.022574710    -0.136209162    -0.136984443
C    -3.957892618     0.968334161    -0.347290730
C    -3.530964479     2.292922248    -0.191165974
C    -4.412654563     3.347370323    -0.386249680
C    -5.739022780     3.100028988    -0.733102358
C    -6.174298168     1.787355607    -0.887246866
C    -5.291614612     0.730187048    -0.698285723
C    -1.997768505    -2.044004118     0.417913531
C    -3.270587079    -1.427260665     0.416925112
C    -4.377098980    -2.110010111     0.948169606
C    -4.192635694    -3.388318140     1.435418394
C    -2.919562517    -3.998801556     1.414885930
C    -1.811413342    -3.342789444     0.918155804
H     0.910546990     0.077782422    -3.136108249
H    -0.932849805    -1.836482743    -2.939181633
H     0.210113009    -4.055684173    -1.938810959
H     2.810465101    -3.464270566    -1.416177868
H     3.272570138    -0.909121244    -2.243782385
H     2.472716706     2.782990485     2.076262938
H     4.689865654     3.054508182     3.125480385
H     6.447721278     1.332891790     2.791919955
H     5.968700786    -0.667410838     1.402470209
H     3.741821378    -0.940681789     0.347806219
H     3.602601773     2.164231852    -1.006406424
H     3.722691005     3.641709482    -2.984213722
H     1.651159608     4.281460922    -4.191153681
H    -0.546959141     3.417966890    -3.418406896
H    -0.665828409     1.875414057    -1.472674037
H     0.346268611     3.513844957     0.752032543
H    -1.232520137     4.434364938     2.418747118
H    -2.337970006     2.926205329     4.050695357
H    -1.820186198     0.497433695     4.038824732
H    -0.227481392    -0.424916919     2.393662853
H    -2.501321146     2.475903949     0.112432815
H    -4.066175091     4.370780406    -0.254169535
H    -6.430494397     3.926771883    -0.880252755
H    -7.206666191     1.584773157    -1.164868413
H    -5.626976747    -0.294551005    -0.849727598
H    -5.356203068    -1.636024611     0.989094965
H    -5.036129735    -3.934887484     1.851296561
H    -2.809945777    -5.005785567     1.812377572
H    -0.824154727    -3.801359114     0.927466197
71
ac-6_M06
RE   -0.757845759     0.114025671    -1.592740573
P    -1.374528230     0.292015790     0.717913507
O    -0.020447416     2.952162662    -1.607647510
N    -0.286681591     1.799232122    -1.597932736
C    -2.104120361    -1.739155985    -2.024221280
C    -0.998665083    -1.869245213    -2.892804433
C    -0.925729671    -0.728419507    -3.731903881
C    -2.033994126     0.120977459    -3.382270351
C    -2.774158304    -0.494697232    -2.320547912
C    -2.236605935     1.862463677     1.124697243
C    -2.319989191     2.281273596     2.456677361
C    -3.024888854     3.431865756     2.786511502
C    -3.654057928     4.174152431     1.790378641
C    -3.577972155     3.762587829     0.464516430
C    -2.871479606     2.610655999     0.131923504
C    -2.598775372    -0.974904496     1.238996554
C    -3.963090867    -0.670898337     1.199546245
C    -4.914884717    -1.655632979     1.446568556
C    -4.517543609    -2.953602129     1.747299368
C    -3.161647527    -3.264046028     1.799409296
C    -2.207950270    -2.285435028     1.541264007
C     0.000842809     0.271784266     1.928194615
C     0.066336339    -0.544390437     3.060020196
C     1.193070722    -0.515599078     3.876435244
C     2.253125132     0.333126385     3.576208625
C     2.178568167     1.173756666     2.469453853
C     1.057881678     1.145645175     1.650094200
N     1.132059011    -0.587989314    -0.967674176
N     2.194668435     0.250037511    -1.022706759
C     3.221246193    -0.315961764    -0.392681376
C     4.488277057     0.399404497    -0.244550930
C     4.879246397     1.356667464    -1.189301399
C     6.071976027     2.050777705    -1.040901399
C     6.901065680     1.803466522     0.051242969
C     6.517230635     0.863652896     1.002400057
C     5.320129178     0.171217591     0.859461872
C     1.494084142    -1.730423538    -0.311665962
C     2.846370607    -1.602688862     0.092407482
C     3.475553762    -2.657814285     0.771171997
C     2.751222757    -3.799995647     1.051580434
C     1.407892993    -3.921451479     0.640327750
C     0.773525856    -2.908097019    -0.052047161
H    -2.406514308    -2.444674960    -1.257212187
H    -0.255399201    -2.658044080    -2.849057260
H    -0.183255657    -0.543742385    -4.496960016
H    -2.278895649     1.061621462    -3.862702598
H    -3.717896836    -0.165541496    -1.901963295
H    -1.824382582     1.704692386     3.236784459
H    -3.080354293     3.752685530     3.824097585
H    -4.201537462     5.077538486     2.049279372
H    -4.063008369     4.342896318    -0.316757047
H    -2.805656565     2.285746168    -0.905852534
H    -4.287059313     0.343713410     0.973000364
H    -5.971896909    -1.402615267     1.408325892
H    -5.261974520    -3.721759490     1.942762530
H    -2.840776460    -4.275260899     2.039234656
H    -1.152297697    -2.549510004     1.561476828
H    -0.759024723    -1.206933958     3.310570037
H     1.240916324    -1.163622800     4.748554135
H     3.139704642     0.342197860     4.206686338
H     3.006043993     1.835634250     2.223739377
H     1.025398830     1.785752174     0.770001225
H     4.227421356     1.540595588    -2.040155546
H     6.361495326     2.788339581    -1.786787556
H     7.838345146     2.344324972     0.161952826
H     7.149500840     0.673772409     1.867596705
H     5.003698927    -0.531145020     1.629140928
H     4.523760582    -2.588018400     1.055848315
H     3.224575901    -4.626615435     1.576505714
H     0.867560841    -4.842511607     0.853071986
H    -0.251433734    -3.024041716    -0.398316521
71
sc-7_M06
RE    0.181974120    -1.255897960    -0.893792087
P     1.393228212     0.327570446     0.434721227
O    -0.541443968    -2.776602260     1.510842378
N    -0.287636382    -2.131232422     0.548036117
N    -0.941923095     1.428425812    -1.393938103
N    -1.321190617     0.221412516    -0.915031701
C     1.327740527    -0.805437843    -2.855037939
C     1.939725461    -1.880112323    -2.107582660
C     0.987779547    -2.949349176    -2.079391682
C    -0.190130042    -2.539807285    -2.793493114
C     0.044649296    -1.223870247    -3.265944694
C     0.392501054     1.556828140     1.351216692
C    -0.643119180     1.053908458     2.145654934
C    -1.454185498     1.922447039     2.866306557
C    -1.246609866     3.296270098     2.793547624
C    -0.210637559     3.799440318     2.013936609
C     0.610965380     2.934137470     1.298634368
C     2.650358149     1.283989104    -0.500042592
C     4.016459812     1.075852502    -0.294688703
C     4.954628825     1.768676029    -1.056350187
C     4.537780555     2.677502177    -2.021058067
C     3.176585120     2.886501438    -2.233170163
C     2.233759280     2.190896403    -1.485723785
C     2.374955721    -0.451806718     1.775639824
C     2.768291996    -1.788212715     1.685003557
C     3.571881333    -2.353441305     2.670635302
C     3.987023241    -1.587634332     3.754265901
C     3.597735022    -0.254262611     3.853385003
C     2.795843199     0.311551232     2.870154139
C    -2.556059829     0.257724309    -0.357398491
C    -3.235217418    -0.893639980     0.237781543
C    -3.328027613    -2.121856464    -0.427492127
C    -3.969820188    -3.201810850     0.163811187
C    -4.546156231    -3.070585437     1.424763807
C    -4.484508010    -1.847894789     2.084965969
C    -3.835995045    -0.768710768     1.496140132
C    -1.965433605     2.266201878    -1.126619532
C    -3.018980048     1.584541515    -0.459532127
C    -4.184363086     2.276402823    -0.074526426
C    -4.256327972     3.625511565    -0.336280811
C    -3.195056424     4.306791371    -0.987734012
C    -2.058676863     3.648432920    -1.393887980
H     1.766239333     0.167574287    -3.040646634
H     2.961068997    -1.901588728    -1.744640053
H     1.131491389    -3.914707912    -1.606958612
H    -1.082516370    -3.131108712    -2.955158545
H    -0.687510140    -0.589118593    -3.752260500
H    -0.819036856    -0.021089676     2.201026232
H    -2.256847257     1.522107810     3.482602818
H    -1.893316379     3.974981834     3.344473074
H    -0.042688735     4.872306669     1.955222606
H     1.415904754     3.336573303     0.686681422
H     4.355600789     0.372179194     0.463427360
H     6.015363190     1.596752438    -0.888519844
H     5.271712652     3.221010254    -2.611807806
H     2.845366737     3.592796938    -2.991271631
H     1.164615975     2.314952029    -1.668951830
H     2.432431863    -2.387403906     0.839350336
H     3.867145219    -3.397204604     2.593946854
H     4.611398230    -2.030817128     4.526725894
H     3.917239706     0.346288704     4.701879332
H     2.491608425     1.354504950     2.950022728
H    -2.893238274    -2.214030874    -1.420903180
H    -4.030702701    -4.150383662    -0.365619411
H    -5.047092203    -3.917757395     1.887537232
H    -4.936717189    -1.735737714     3.068048715
H    -3.771977429     0.187210110     2.014638790
H    -5.004702156     1.754924132     0.416719786
H    -5.142032700     4.186140015    -0.044721476
H    -3.292234869     5.375323027    -1.170959124
H    -1.242408031     4.165646635    -1.895827853
71
ac-7_M06
P     1.212401902     0.209022499     0.625687280
O     0.915382784    -3.569462762     0.558676406
N     0.649415386    -2.602606841    -0.062719867
C     0.745591618     0.149508988    -2.919251229
C     1.960584227    -0.541688988    -2.557307332
C     1.724102180    -1.933788439    -2.765500450
C     0.390608764    -2.108366572    -3.264907846
C    -0.193984055    -0.826321739    -3.352170477
C     0.071979804     0.807725634     1.929029863
C    -0.946941350    -0.055975274     2.342337240
C    -1.839055004     0.340743045     3.333557661
C    -1.710182497     1.593788507     3.926089599
C    -0.686170269     2.451691652     3.530027137
C     0.200334927     2.063207142     2.531257192
C     2.034012023     1.725096033    -0.007259593
C     3.422646418     1.877181227     0.009920927
C     4.011721778     3.007235007    -0.552580520
C     3.222670885     3.996202202    -1.128737219
C     1.837179648     3.855001580    -1.140214935
C     1.246350892     2.726581799    -0.585643985
C     2.550067074    -0.598304127     1.598574903
C     3.425255489    -1.486899405     0.966405998
C     4.488798741    -2.047945740     1.663298071
C     4.685294676    -1.733712373     3.004508967
C     3.817971001    -0.854084963     3.643118294
C     2.757636435    -0.285909500     2.944757862
RE    0.400435954    -1.216442533    -1.107975308
N    -2.206377799    -2.104407958    -0.123823318
N    -1.639228809    -0.950881258    -0.553725680
C    -2.481839008     0.108608511    -0.399920856
C    -2.234836081     1.510260178    -0.758093440
C    -2.374137053     2.496210334     0.229991153
C    -2.216767682     3.843297635    -0.075223234
C    -1.927661792     4.237933499    -1.379348831
C    -1.805813449     3.272814190    -2.376130113
C    -1.966685257     1.925561552    -2.067937788
C    -3.430696407    -1.769611672     0.328186763
C    -3.665519304    -0.376243010     0.182986987
C    -4.886239519     0.193729948     0.601170150
C    -5.825320013    -0.633292252     1.170684646
C    -5.585495197    -2.025992081     1.323787548
C    -4.410945850    -2.605260108     0.909434596
H     0.588196767     1.221095888    -2.878483496
H     2.895448525    -0.075219376    -2.267555788
H     2.435087675    -2.732150635    -2.581691337
H    -0.095122294    -3.048529577    -3.492496624
H    -1.227981412    -0.643123466    -3.621766103
H    -1.062646927    -1.032567263     1.871068408
H    -2.648101458    -0.327712157     3.621011264
H    -2.411564165     1.905224068     4.696993531
H    -0.581718217     3.429432965     3.995321403
H     0.991620510     2.741287712     2.214339632
H     4.051062320     1.113239566     0.464146357
H     5.093969945     3.113828172    -0.533783798
H     3.685903541     4.877669661    -1.566109756
H     1.205742479     4.623657007    -1.581463922
H     0.163179306     2.626068427    -0.597937545
H     3.264371388    -1.741104135    -0.081017058
H     5.159535023    -2.740046819     1.159729094
H     5.511935043    -2.179167052     3.553109261
H     3.963494624    -0.609076112     4.692621365
H     2.084023700     0.400125058     3.454249726
H    -2.591250248     2.186470642     1.251536922
H    -2.315468897     4.587260023     0.712826200
H    -1.808546029     5.292269067    -1.620232006
H    -1.601809979     3.570674445    -3.402881684
H    -1.915742006     1.181026897    -2.858241116
H    -5.074106048     1.259961430     0.479818730
H    -6.773719552    -0.221683179     1.510055587
H    -6.358173999    -2.643204470     1.778487045
H    -4.223169398    -3.670774407     1.020269094
72
ac-4+_BP86
RE   -0.490721389    -1.456512336     0.014145985
P    -1.841893768     0.576433633    -0.057906006
N     1.941020675     0.255587669     0.359673461
C     3.239835773     0.282366380     0.156823307
N     0.999489430    -0.495969535     0.627979569
N    -0.255002785    -1.449121025    -1.745081895
O    -0.130411331    -1.549906902    -2.931640035
C     3.919576674     1.592785579     0.156861981
C     5.183676570     1.745572510    -0.462212492
C     5.826759745     2.990863572    -0.464509115
C     5.222845474     4.101515923     0.146207661
C     3.962756834     3.961811909     0.756183863
C     3.315727857     2.722222698     0.761892534
C     3.968700757    -1.003580773    -0.038145702
C     5.159061251    -1.258004566     0.682359369
C     5.827448998    -2.481124841     0.531113243
C     5.326556508    -3.458557089    -0.345029764
C     4.149791720    -3.209297180    -1.071113299
C     3.470434425    -1.992211194    -0.917266410
C    -1.803667228    -3.450559690     0.154305093
C    -2.244384223    -2.563366880     1.181263814
C    -1.152969281    -2.361546249     2.107389373
C    -0.036441700    -3.119441618     1.635641905
C    -0.418919324    -3.762961121     0.407270682
C    -0.890326412     2.078447804    -0.533887374
C    -1.010401187     3.286381939     0.186378768
C    -0.328407432     4.433242448    -0.252612875
C     0.475983409     4.381470782    -1.401477230
C     0.600091597     3.179196095    -2.117818028
C    -0.076888290     2.029336559    -1.688262398
C    -2.554426191     0.932144513     1.603045686
C    -1.673853067     1.099108530     2.698070287
C    -2.186076448     1.357411693     3.977618178
C    -3.575774690     1.436848183     4.179254607
C    -4.451685907     1.264392653     3.096931059
C    -3.947003299     1.015307832     1.808984409
C    -3.250804856     0.528560291    -1.239667561
C    -3.704515548    -0.690845744    -1.781827173
C    -4.792428163    -0.708440858    -2.668537834
C    -5.431735835     0.490690294    -3.019665359
C    -4.980106581     1.710625196    -2.487572112
C    -3.891774418     1.735218951    -1.604065522
H     5.654446167     0.888223462    -0.951595080
H     6.802467093     3.093535854    -0.949526501
H     5.730374546     5.071181430     0.149066900
H     3.489348761     4.822728680     1.238841569
H     2.338140555     2.612106299     1.242128023
H     5.548005071    -0.499324623     1.368274326
H     6.743138254    -2.670500525     1.099971273
H     5.856514574    -4.408210339    -0.467997832
H     3.769597175    -3.958141173    -1.773543769
H     2.571609050    -1.788194839    -1.507079908
H    -2.389516360    -3.804489233    -0.694110231
H    -3.239506562    -2.127255021     1.272406763
H    -1.186189050    -1.745368756     3.004735323
H     0.952292345    -3.161412562     2.091770767
H     0.212606476    -4.414051537    -0.197428575
H    -1.637038583     3.336243970     1.081494312
H    -0.432194508     5.368784357     0.306040338
H     1.006424109     5.276652456    -1.740085130
H     1.227983555     3.133955430    -3.012716751
H     0.020931647     1.101070533    -2.258775980
H    -0.591185411     1.029847526     2.545835484
H    -1.499648480     1.496412208     4.818836329
H    -3.972860956     1.634305595     5.179711553
H    -5.533590607     1.327523469     3.249304544
H    -4.636096889     0.894184620     0.967934283
H    -3.194056083    -1.623025886    -1.522477684
H    -5.133947632    -1.658360130    -3.091142455
H    -6.276599618     0.477095644    -3.715108592
H    -5.470290083     2.647995802    -2.767951079
H    -3.533853854     2.690676378    -1.207602187
72
sc-4+_BP86
RE    0.418397687    -1.414987156     0.013960124
P     1.938230563     0.495822135     0.052534940
N     1.044314733    -2.001864584     1.586785596
O     1.521462733    -2.553164702     2.533076465
C     1.108197044    -3.239820152    -1.249388400
C     1.232455037    -2.061573191    -2.054427344
C    -0.087282751    -1.511534192    -2.255332472
C    -1.020406865    -2.359060265    -1.565951051
C    -0.289100540    -3.421213762    -0.937504695
C     1.446652499     1.835586947     1.215106737
C     1.614951264     3.196421632     0.877920201
C     1.298623314     4.193308717     1.815285458
C     0.818713777     3.841281852     3.086441908
C     0.652094657     2.487663072     3.424461887
C     0.960821985     1.485487651     2.494019414
C     2.049975563     1.293634244    -1.606099482
C     0.884638934     1.861193901    -2.172270976
C     0.935169553     2.455151903    -3.441427217
C     2.143564913     2.479485499    -4.160903601
C     3.301172568     1.915206326    -3.604472429
C     3.259982716     1.324878198    -2.329243311
C     3.665385555     0.060517115     0.521783109
C     4.150261571    -1.250970364     0.335875837
C     5.478067715    -1.567055946     0.661378078
C     6.328729533    -0.577584022     1.179275374
C     5.850443008     0.729249754     1.371801386
C     4.524669808     1.051716020     1.047163134
N    -2.010614298     0.327044909     0.389592601
C    -3.319327239     0.371761450     0.256528798
N    -1.027168044    -0.343696587     0.652057159
C    -4.068429835    -0.917450839     0.291887457
C    -5.141010304    -1.149653262    -0.602721739
C    -5.826414298    -2.373187397    -0.582825901
C    -5.457099553    -3.379288274     0.325305703
C    -4.391247766    -3.158045176     1.214707288
C    -3.696173644    -1.940808877     1.194902669
C    -3.955643727     1.692093280     0.071070769
C    -5.329968165     1.878272226     0.355368561
C    -5.923230511     3.139532808     0.205447176
C    -5.161142774     4.238047622    -0.221681068
C    -3.791560275     4.067961831    -0.493019084
C    -3.196249305     2.810853845    -0.350780251
H     1.920888607    -3.890159550    -0.924159952
H     2.158037946    -1.652690681    -2.460072921
H    -0.324365287    -0.622758941    -2.838292704
H    -2.098185360    -2.206987565    -1.495454710
H    -0.714487890    -4.221537506    -0.332103568
H     1.988102881     3.478877719    -0.110993731
H     1.428426140     5.246615099     1.547683480
H     0.571854575     4.621085128     3.813528116
H     0.276129420     2.209665290     4.413816334
H     0.820714093     0.433907904     2.760872850
H    -0.058686919     1.846692075    -1.614776376
H     0.031849345     2.901939478    -3.868692167
H     2.180582088     2.941616709    -5.152160799
H     4.244734043     1.937038465    -4.158506487
H     4.169846417     0.899174997    -1.895647055
H     3.483447099    -2.027971605    -0.050603051
H     5.844172208    -2.588572660     0.519605655
H     7.361922965    -0.826223937     1.440603170
H     6.508366074     1.500506789     1.783958539
H     4.155929951     2.068515194     1.212973005
H    -5.428641949    -0.371497312    -1.316081429
H    -6.651407274    -2.540370620    -1.282500386
H    -5.998212299    -4.330349029     0.341820055
H    -4.107845605    -3.931878277     1.935449029
H    -2.875558894    -1.770690352     1.900201866
H    -5.928889636     1.036909250     0.714750256
H    -6.986218514     3.264315813     0.434213555
H    -5.627855816     5.220737645    -0.339631578
H    -3.188350857     4.919706657    -0.823444625
H    -2.128711497     2.683658723    -0.561138434
72
4'+_BP86
RE    0.103492799    -0.944178993     0.229472070
P    -2.011777583     0.312311175    -0.100655908
N     0.009494164    -1.471997998    -1.465807262
O    -0.061004623    -1.901903509    -2.579815913
C    -0.329048721    -3.045293983     1.147401530
C    -1.001503007    -2.063256604     1.952091063
C    -0.002714750    -1.236190551     2.584358617
C     1.274976780    -1.694201044     2.144258516
C     1.082801242    -2.802528599     1.239568055
C    -1.819441698     1.776554734    -1.192048595
C    -2.275969787     3.050976386    -0.798773546
C    -2.173545213     4.133584727    -1.688432549
C    -1.619386217     3.950720412    -2.963780008
C    -1.167864143     2.678791903    -3.357654201
C    -1.265069698     1.592855653    -2.478489953
C    -2.656050564     0.919527235     1.513360165
C    -1.842031180     1.764027934     2.306628101
C    -2.313182477     2.223141857     3.545533711
C    -3.584790850     1.839661091     4.007924118
C    -4.389803303     0.997913964     3.225730428
C    -3.932348726     0.538002937     1.979090801
C    -3.367330684    -0.661596739    -0.874555159
C    -3.340248860    -2.070396609    -0.920505688
C    -4.402391413    -2.780941739    -1.501069754
C    -5.498415206    -2.089840795    -2.040069322
C    -5.529864513    -0.685380848    -2.003774484
C    -4.469906725     0.030106910    -1.429364503
N     1.702507991     0.324108812     0.073462339
C     3.021061354     0.410110425    -0.083401131
N     0.669890742     1.060390982     0.288372910
C     3.760779938    -0.866007352    -0.293397720
C     4.787316229    -1.245410375     0.604277694
C     5.463025859    -2.463922657     0.440629293
C     5.129270173    -3.320211912    -0.622884674
C     4.123295452    -2.945708221    -1.529688784
C     3.446621105    -1.725808739    -1.369927734
C     3.686515878     1.723116091    -0.015169174
C     5.049684641     1.833429561    -0.397911164
C     5.708251244     3.066865444    -0.342660860
C     5.028630921     4.217863456     0.089500940
C     3.676621967     4.124071373     0.459154033
C     3.006979562     2.895586047     0.405183790
H    -0.801912635    -3.831470751     0.558236041
H    -2.078835501    -1.977244645     2.097135283
H    -0.200314913    -0.396146299     3.248432211
H     2.240024117    -1.255245595     2.397714185
H     1.873106983    -3.357529982     0.733748028
H    -2.709341360     3.202763940     0.193586017
H    -2.528764938     5.121114916    -1.378052332
H    -1.538827623     4.797127842    -3.652777188
H    -0.735833774     2.531628896    -4.352187878
H    -0.911436457     0.608123700    -2.797493755
H    -0.848630936     2.054294372     1.948735827
H    -1.685638738     2.885253485     4.150608489
H    -3.946842958     2.199740364     4.975879801
H    -5.381265155     0.699071694     3.579833186
H    -4.572338395    -0.106775140     1.369607603
H    -2.479714304    -2.612874632    -0.520442027
H    -4.368094229    -3.874049063    -1.539411882
H    -6.324264760    -2.643999352    -2.496558881
H    -6.378056555    -0.142690223    -2.432179610
H    -4.493582644     1.124231361    -1.420256944
H     5.053540277    -0.577010738     1.430168376
H     6.252576359    -2.744735327     1.144889738
H     5.661673031    -4.267553536    -0.753053008
H     3.877913775    -3.594626213    -2.376667143
H     2.687845101    -1.422952979    -2.097897610
H     5.586429988     0.948118663    -0.749100585
H     6.758074487     3.129263900    -0.646080010
H     5.546224760     5.181195651     0.130689157
H     3.135970526     5.016767762     0.789735727
H     1.950259402     2.841411880     0.682132749
72
sc-5+_BP86
RE    0.051794407    -1.057491981    -0.866561062
P     1.649928070     0.259938208     0.366165723
O    -0.395890472    -2.916289589     1.404786920
N    -0.251495911    -2.102839398     0.545806377
N    -1.297927483     1.665946231    -0.968792354
N    -1.491853311     0.364270509    -0.541883852
C     0.658725044    -0.487118146    -3.004952471
C     1.590888559    -1.461711146    -2.462690437
C     0.861278489    -2.680266593    -2.246351354
C    -0.504265044    -2.478626639    -2.672869556
C    -0.624041693    -1.131875699    -3.123169760
C     1.272565606     0.549932973     2.152316617
C    -0.055668588     0.479662172     2.621055227
C    -0.339426863     0.729134345     3.973417269
C     0.696409812     1.046751852     4.865161753
C     2.021821976     1.115034217     4.403758743
C     2.312976521     0.866852808     3.054907981
C     1.928586905     1.964735197    -0.320900444
C     2.551401119     2.129598778    -1.582896748
C     2.714854813     3.408558864    -2.135398389
C     2.250766616     4.541501595    -1.443832086
C     1.631733081     4.389625780    -0.193375655
C     1.473139157     3.111023762     0.369829294
C     3.337335434    -0.501760970     0.401932328
C     3.428266500    -1.896481884     0.609905100
C     4.681760409    -2.516854253     0.710255824
C     5.857138209    -1.754842628     0.595748218
C     5.774601096    -0.368954971     0.391741598
C     4.521310212     0.260124477     0.299384096
C    -2.770748557     0.273080610    -0.088949615
C    -3.403929751    -0.962936238     0.413633309
C    -3.510209728    -2.124686005    -0.382341404
C    -4.169543241    -3.260658084     0.106052469
C    -4.735009966    -3.251262805     1.392325982
C    -4.649278831    -2.095838820     2.185219456
C    -3.994600621    -0.955107154     1.698347966
C    -2.411527456     2.437170331    -0.729286267
C    -3.392023088     1.564034298    -0.177761139
C    -4.683391052     2.059612659     0.124903487
C    -4.935793881     3.410070284    -0.105787656
C    -3.934337135     4.269267355    -0.637801422
C    -2.660715439     3.803011718    -0.967998472
H    -0.331950183     1.984217859    -1.073504666
H     0.896712747     0.526158157    -3.324781620
H     2.660901710    -1.325876014    -2.306905850
H     1.274378477    -3.608918776    -1.851857727
H    -1.302270634    -3.219470560    -2.630669701
H    -1.543088699    -0.655850369    -3.467237788
H    -0.863754815     0.222004993     1.931456436
H    -1.371909253     0.665653675     4.330699042
H     0.473803708     1.234070096     5.920263257
H     2.834267413     1.353733008     5.097158930
H     3.349961968     0.907459702     2.708123206
H     2.938643915     1.259101290    -2.122335512
H     3.212739413     3.521221505    -3.103685066
H     2.380899829     5.538495707    -1.875841685
H     1.281509290     5.267956056     0.358008999
H     1.005049435     3.004075127     1.353083194
H     2.514486170    -2.493179023     0.701402624
H     4.740656301    -3.596860472     0.878020766
H     6.834887704    -2.241210828     0.667433037
H     6.686807998     0.229735212     0.305053324
H     4.470860239     1.342327317     0.146956109
H    -3.095880737    -2.119793028    -1.393984502
H    -4.254617566    -4.152624044    -0.522669826
H    -5.248854872    -4.139915848     1.771419775
H    -5.093396063    -2.081241219     3.185297294
H    -3.927167972    -0.054098916     2.316925023
H    -5.454731221     1.394998765     0.524104145
H    -5.923279142     3.822514092     0.120160263
H    -4.172284383     5.324966702    -0.799777501
H    -1.897113261     4.463038378    -1.388129523
72
ac-5+_BP86
P     1.532806071    -0.037625232     0.527311154
O     0.764299316    -3.345526147    -1.494581420
N     0.491200189    -2.183849729    -1.386826621
C     0.271949725     1.699978530    -2.286414895
C     1.399061405     0.877393569    -2.702426938
C     0.859508101    -0.182803744    -3.517816219
C    -0.576361353    -0.019047002    -3.610905168
C    -0.915248532     1.144538402    -2.852898915
C     0.785713543    -0.005782721     2.221647757
C    -0.165385029    -0.996859442     2.553621011
C    -0.721235611    -1.044680225     3.840304308
C    -0.339488818    -0.100767441     4.808610285
C     0.608538812     0.883736264     4.488675289
C     1.174292580     0.932186678     3.203592721
C     2.493545689     1.546513766     0.421407781
C     3.895511540     1.538184091     0.262124589
C     4.605750165     2.747556460     0.169226861
C     3.930342425     3.974570113     0.243051614
C     2.535287833     3.991457358     0.411350862
C     1.819810429     2.787712802     0.495981918
C     2.841252216    -1.341893847     0.668724245
C     3.486542049    -1.815891783    -0.495390412
C     4.517103890    -2.762642206    -0.400421692
C     4.907082287    -3.255407547     0.855697323
C     4.268958538    -2.791050761     2.016135334
C     3.244188037    -1.835224529     1.928087473
RE    0.126722200    -0.448273673    -1.420500974
N    -2.174849894    -1.991269328    -0.192156125
N    -1.717190594    -0.693258262    -0.337299095
C    -2.730240523     0.121661055     0.053554845
C    -2.679332405     1.600206430     0.099334751
C    -1.833885770     2.283665254     0.999748938
C    -1.885158243     3.683860949     1.090262870
C    -2.775341020     4.416766088     0.287249983
C    -3.630665786     3.742831365    -0.599542592
C    -3.592205434     2.342454845    -0.686341992
C    -3.478148915    -2.027878153     0.236066296
C    -3.869397676    -0.671467451     0.417336120
C    -5.166792691    -0.372581554     0.898344375
C    -6.028009674    -1.436386973     1.158325431
C    -5.619815289    -2.784352534     0.957347721
C    -4.341376416    -3.109688394     0.500811354
H     0.329089540     2.597837051    -1.674982537
H     2.450613131     1.093567999    -2.519340057
H     1.438059278    -0.970249480    -4.003036867
H    -1.267145569    -0.654734631    -4.164114895
H    -1.924593576     1.515334329    -2.674190916
H    -0.466335936    -1.736486621     1.805595613
H    -1.455127422    -1.818578161     4.086054985
H    -0.777645059    -0.135463161     5.810917350
H     0.916919805     1.615640496     5.241957463
H     1.920863482     1.696178383     2.969249586
H     4.437732049     0.589796300     0.217918144
H     5.693107415     2.724375845     0.046368322
H     4.486794145     4.914388237     0.174231274
H     2.001144649     4.944781772     0.477518367
H     0.733894192     2.816718089     0.631601246
H     3.182158766    -1.440679895    -1.477793380
H     5.009806666    -3.120798984    -1.309773327
H     5.705107879    -4.000784716     0.928574341
H     4.567527557    -3.171679987     2.997919195
H     2.759088094    -1.477399350     2.840261745
H    -1.610513252    -2.747820889    -0.570153223
H    -1.170369362     1.709448523     1.653152335
H    -1.242681939     4.202715421     1.809359882
H    -2.815278913     5.507610821     0.365500078
H    -4.337358312     4.305608258    -1.217320782
H    -4.274144558     1.815316568    -1.362730435
H    -5.476322278     0.664218483     1.057503322
H    -7.038509192    -1.237514060     1.526500673
H    -6.328010117    -3.590884143     1.169905020
H    -4.030740172    -4.147914337     0.355097869
72
sc-5'+_BP86
P     1.037339916     0.745300099     0.477945535
O     2.394761377    -2.922872556     0.828378893
N     1.876999053    -2.155957296     0.068764936
C     1.385350677     0.439668922    -2.959320469
C     2.684246856     0.109268991    -2.391542187
C     2.874294960    -1.312407083    -2.596766579
C     1.708354291    -1.849623240    -3.270161436
C     0.811562791    -0.748530984    -3.486208530
C    -0.211274614     0.591674836     1.840732331
C    -0.112626943    -0.533936857     2.691018046
C    -0.962195787    -0.659721637     3.798054742
C    -1.920797446     0.332900200     4.069079130
C    -2.026346587     1.449502969     3.225899516
C    -1.176402847     1.581972096     2.113098023
C     0.704745752     2.394389863    -0.292254267
C     1.609646762     3.467662252    -0.157312702
C     1.334431081     4.703741204    -0.767155993
C     0.155575885     4.882389576    -1.505979787
C    -0.750061063     3.815846393    -1.644605343
C    -0.476838801     2.574561635    -1.050435708
C     2.590979970     0.983547068     1.462317519
C     3.812361778     0.406111308     1.061528490
C     4.980400015     0.619207365     1.811709338
C     4.939685512     1.413462814     2.967404552
C     3.725814811     1.991812655     3.376101491
C     2.556252561     1.776249293     2.633517255
RE    1.230525759    -1.039217399    -1.146699830
N    -0.919395231    -1.715712005    -1.034537950
N    -1.852073176    -0.647922361    -1.394545265
C    -2.826539249    -0.664059365    -0.499682023
C    -3.940661795     0.296400180    -0.602183079
C    -4.604275704     0.765658930     0.554503649
C    -5.666350109     1.673018248     0.437118164
C    -6.079102507     2.117371085    -0.829705678
C    -5.419304779     1.659929976    -1.984064869
C    -4.355366983     0.756941194    -1.874223932
C    -1.471717798    -2.404007401     0.120366306
C    -2.664625999    -1.747033986     0.475976000
C    -3.459350601    -2.261997832     1.518012806
C    -3.015947790    -3.416410554     2.177118576
C    -1.811489136    -4.052508127     1.806266091
C    -1.013874900    -3.557299427     0.760395519
H     0.920794905     1.424258464    -2.957318471
H     3.420035586     0.821746268    -2.021220995
H     3.762947854    -1.882944251    -2.322982862
H     1.569993990    -2.877617630    -3.604604274
H    -0.189629341    -0.815453211    -3.916018271
H     0.643208431    -1.303145327     2.501390458
H    -0.869513076    -1.529351529     4.455808984
H    -2.574672836     0.239861547     4.942106714
H    -2.760304233     2.233536332     3.438867763
H    -1.255768920     2.464950456     1.472640413
H     2.527123970     3.344079827     0.424636773
H     2.046491525     5.527961698    -0.659187809
H    -0.057429876     5.847784212    -1.975600360
H    -1.671813629     3.947602200    -2.220199236
H    -1.171699136     1.738636482    -1.187913887
H     3.844991022    -0.223506802     0.168237084
H     5.920696229     0.157893229     1.493829814
H     5.849520812     1.577409929     3.553227352
H     3.686477984     2.606938975     4.280585308
H     1.613228470     2.219514830     2.968471622
H    -0.908143320    -2.356999026    -1.841611214
H    -4.258158570     0.454597619     1.544328064
H    -6.171824425     2.036434744     1.337170276
H    -6.915258683     2.817960194    -0.918374020
H    -5.743689804     1.999993102    -2.972433163
H    -3.848634634     0.380564042    -2.767619232
H    -4.408778484    -1.793703841     1.788274284
H    -3.618857101    -3.840782393     2.985257270
H    -1.494993760    -4.956956796     2.334410852
H    -0.083990662    -4.053853395     0.472651832
72
ac-5'+_BP86
RE    0.822103368    -1.300416202     0.993548910
P     1.277446402     0.760022380    -0.176955486
O    -0.216171662     0.131835478     3.372031538
N     0.153090756    -0.415942243     2.382242938
N    -1.210124853    -1.785002896     0.092135529
N    -2.291852829    -1.170616869     0.862869343
C     2.435942111    -2.523200493    -0.168900473
C     2.982037196    -1.824056127     0.987415796
C     2.347234895    -2.397650207     2.156136216
C     1.428234705    -3.434079235     1.731632782
C     1.503242058    -3.492741876     0.302221403
C    -0.115629159     1.756013437    -0.884303880
C    -1.166561081     2.102068800    -0.004924376
C    -2.187894324     2.963828417    -0.429995073
C    -2.182320095     3.473201803    -1.740404060
C    -1.149062008     3.121401156    -2.622245452
C    -0.113228456     2.272417750    -2.196933805
C     2.479554001     0.537154491    -1.567819919
C     3.809373939     0.993649988    -1.455464518
C     4.725604332     0.771156312    -2.497927206
C     4.324080186     0.101770546    -3.663275599
C     2.998722491    -0.351183056    -3.785289580
C     2.082880307    -0.143073840    -2.742776642
C     2.095473577     2.019852548     0.914591627
C     2.714223346     1.650562765     2.126214331
C     3.363035746     2.613267048     2.916568005
C     3.401440232     3.953434027     2.503281313
C     2.788515336     4.330240362     1.296386022
C     2.137057692     3.372801819     0.505944599
C    -3.159033657    -0.675606991    -0.000700088
C    -4.389207455    -0.023163080     0.485692802
C    -4.921153046    -0.388580807     1.745025971
C    -6.093050713     0.213171835     2.216609590
C    -6.749329890     1.186386687     1.442400138
C    -6.222816767     1.562434368     0.196053357
C    -5.049564121     0.962554167    -0.282960231
C    -1.559099082    -1.661434352    -1.311579032
C    -2.769448586    -0.947858302    -1.392570424
C    -3.378201170    -0.755532774    -2.647992167
C    -2.742210729    -1.277719790    -3.782663455
C    -1.530158651    -1.992109740    -3.676297200
C    -0.916726740    -2.200253824    -2.428588937
H    -1.226889789    -2.776652220     0.374340449
H     2.704476890    -2.336721027    -1.207822182
H     3.810869563    -1.117842660     0.972037881
H     2.556560870    -2.128204921     3.192299068
H     0.825957194    -4.071588366     2.378417221
H     0.909731348    -4.155336622    -0.332070990
H    -1.178129790     1.715625447     1.019502158
H    -2.986854771     3.238312230     0.265174584
H    -2.976309940     4.151613803    -2.068844718
H    -1.135088681     3.520697365    -3.641486403
H     0.702731202     2.031074567    -2.883818585
H     4.129909307     1.531668631    -0.558669352
H     5.754474008     1.130618961    -2.396939290
H     5.037832753    -0.064364100    -4.476043348
H     2.676709158    -0.865844509    -4.696445415
H     1.052840357    -0.499841299    -2.847606770
H     2.679476828     0.608946898     2.456921360
H     3.832482231     2.314039638     3.858970387
H     3.903244673     4.704379873     3.121437902
H     2.811050371     5.374944506     0.970694973
H     1.653980349     3.679936287    -0.426602040
H    -4.410902109    -1.154688937     2.335557552
H    -6.501321564    -0.082036765     3.188017613
H    -7.669358716     1.650794978     1.810770556
H    -6.725227518     2.327428938    -0.404038661
H    -4.621329867     1.292663082    -1.233215280
H    -4.337730820    -0.241532113    -2.738379366
H    -3.201200798    -1.144682491    -4.766608363
H    -1.066413932    -2.404702607    -4.577380886
H     0.014825880    -2.766319981    -2.342364181
71
sc-6_BP86
RE    0.777122846    -1.485312673    -0.550874591
P     1.444439401     0.684783116     0.209240264
O     1.936490354    -2.820964523     1.840785105
N     1.433493560    -2.246981842     0.908617219
N    -1.156481498    -1.079539924     0.083686632
C     0.712905508    -0.928444465    -2.840230429
N    -1.776839283     0.105020083    -0.219540119
C    -0.291596490    -1.916316042    -2.654933853
C     0.307809939    -3.113012615    -2.142733581
C     1.730635304    -2.852748656    -2.023350525
C     1.994132033    -1.497106039    -2.450512809
C     3.185780739     0.734623800     0.864548597
C     3.609215755     1.770531816     1.726615131
C     4.933030127     1.812345980     2.189127079
C     5.849605533     0.820922297     1.801182298
C     5.436034128    -0.214286781     0.948721363
C     4.111760441    -0.257816076     0.484110084
C     1.438163304     1.983113218    -1.113541726
C     2.622961687     2.603462907    -1.558814374
C     2.574912924     3.558678632    -2.589271046
C     1.348191424     3.905601411    -3.174907279
C     0.163857121     3.290030445    -2.731824599
C     0.202531757     2.328519757    -1.710695423
C     0.493481828     1.450880491     1.604592264
C     0.225194526     2.833943689     1.672566140
C    -0.451542281     3.368375703     2.782087503
C    -0.863444157     2.529001877     3.828902269
C    -0.597272989     1.151170873     3.765363648
C     0.075817662     0.612434280     2.659478996
C    -3.098135450    -0.021164603     0.031873477
C    -4.018803791     1.102311934    -0.201738347
C    -3.573032833     2.439937112    -0.070449362
C    -4.443376008     3.511462803    -0.307942607
C    -5.780868933     3.275923750    -0.671797086
C    -6.236380844     1.953896811    -0.802531365
C    -5.365639140     0.878501142    -0.574902941
C    -2.095921314    -1.984814475     0.545019977
C    -3.374212001    -1.340329256     0.537492323
C    -4.507521240    -2.033787578     1.024990036
C    -4.350349083    -3.348133005     1.467478604
C    -3.078758824    -3.983493741     1.445442160
C    -1.939611673    -3.315283247     0.993814795
H     0.546580817     0.093078825    -3.179105701
H    -1.362634659    -1.750969169    -2.775642074
H    -0.207920710    -4.043771727    -1.911726458
H     2.478075274    -3.573541002    -1.689133175
H     2.967681026    -1.026714269    -2.581474438
H     2.898650262     2.539416577     2.045495212
H     5.246270525     2.618330140     2.861103911
H     6.880663419     0.852147270     2.168807412
H     6.141766007    -0.996611792     0.650169765
H     3.778682054    -1.072285960    -0.166946210
H     3.582742538     2.346032362    -1.101071999
H     3.501566707     4.032814313    -2.929865027
H     1.313500188     4.652615493    -3.975052749
H    -0.797386452     3.556843488    -3.183914591
H    -0.710411513     1.821698099    -1.370080211
H     0.537769400     3.493109469     0.856599675
H    -0.658651086     4.443052797     2.824134441
H    -1.396317722     2.946302821     4.689641712
H    -0.924085772     0.489586888     4.574123219
H     0.264928287    -0.463862971     2.606192592
H    -2.540165320     2.619860266     0.243014752
H    -4.079904451     4.539148858    -0.195651881
H    -6.461607412     4.115071528    -0.850128677
H    -7.273908501     1.757278138    -1.094438146
H    -5.719675963    -0.147345903    -0.717296243
H    -5.485986796    -1.545253176     1.071233147
H    -5.217004111    -3.899216964     1.847558460
H    -2.990389710    -5.015064109     1.803121917
H    -0.954091367    -3.790423560     1.002318400
71
ac-6_BP86
RE    0.438670705    -0.781890990    -1.274363041
P     1.628790507     0.046914687     0.624733687
O    -0.091261945    -3.367620419     0.082216938
N     0.095443547    -2.301008263    -0.425479030
C     1.458469630     0.620766442    -2.853136278
C     0.162766765     0.332908588    -3.373676643
C     0.025960291    -1.079863717    -3.546610772
C     1.278132411    -1.681541310    -3.122909067
C     2.179111483    -0.634197954    -2.697639574
C     2.704393148    -1.256442435     1.414711375
C     3.080678244    -1.174706031     2.772716609
C     3.923313547    -2.145434146     3.335234099
C     4.402740823    -3.207879398     2.552037713
C     4.031952844    -3.298353732     1.201537009
C     3.184857098    -2.331135579     0.637497960
C     2.850382652     1.381131660     0.201422302
C     4.195268334     1.058872657    -0.077063823
C     5.098893318     2.056698534    -0.478838154
C     4.673903834     3.388599609    -0.600574873
C     3.338748506     3.720385989    -0.315521321
C     2.430791552     2.725633900     0.080852791
C     0.694023552     0.721301325     2.077242323
C     1.209744988     1.726950153     2.925401530
C     0.479303399     2.148786969     4.047815486
C    -0.767853364     1.571114077     4.335442305
C    -1.283768807     0.569486444     3.497988052
C    -0.560205240     0.144329933     2.373196658
N    -1.356616117     0.144831202    -0.705481536
N    -2.418316622    -0.652311175    -0.365701322
C    -3.495978910     0.133295550    -0.142145878
C    -4.772240082    -0.471757793     0.270179029
C    -5.043756207    -1.831229333    -0.022101796
C    -6.250618033    -2.421849313     0.369948094
C    -7.221260628    -1.672148006     1.058388005
C    -6.961619774    -0.326279096     1.362252593
C    -5.749745070     0.266771534     0.978828508
C    -1.760406453     1.464884070    -0.726610166
C    -3.150774734     1.510540239    -0.371000451
C    -3.830201441     2.752074023    -0.380183369
C    -3.124471578     3.910698846    -0.708607443
C    -1.745300461     3.854687440    -1.044431671
C    -1.054584894     2.641766664    -1.068738241
H     1.851138247     1.607887211    -2.612471436
H    -0.632855358     1.065153792    -3.516409423
H    -0.854816762    -1.601614861    -3.918047215
H     1.509624393    -2.746882891    -3.159524617
H     3.230466631    -0.736365740    -2.433232741
H     2.703974045    -0.358682290     3.396334849
H     4.199936120    -2.073205618     4.392353513
H     5.056278975    -3.966494464     2.995294842
H     4.392379062    -4.129091919     0.585744243
H     2.877360048    -2.408362628    -0.410394910
H     4.541500854     0.026297694     0.032621379
H     6.140044435     1.789896117    -0.688865076
H     5.379930624     4.166065045    -0.910174656
H     3.000173177     4.758634581    -0.397163871
H     1.394691837     2.996790000     0.306360846
H     2.180036014     2.185098613     2.709272583
H     0.887133553     2.931462263     4.696453395
H    -1.338471823     1.905575579     5.208255265
H    -2.259799059     0.121297971     3.708741555
H    -0.983883773    -0.618129251     1.712525576
H    -4.287378555    -2.407692743    -0.562707338
H    -6.439975238    -3.474294543     0.130776199
H    -8.168021782    -2.134170471     1.357764982
H    -7.702515782     0.265444145     1.911395452
H    -5.543482142     1.303697772     1.260339956
H    -4.900442026     2.805500574    -0.158332894
H    -3.641500034     4.875822109    -0.722571958
H    -1.219454889     4.779287243    -1.307191224
H    -0.001615612     2.596360891    -1.359444531
71
sc-7_BP86
RE    0.107745897    -1.068382105    -1.023428598
P     1.517173309     0.243174743     0.406279690
O    -0.348861594    -3.092371294     1.096669833
N    -0.205486662    -2.221591855     0.283424067
N    -1.078805559     1.620499542    -1.081403601
N    -1.394714194     0.354180488    -0.663732603
C     1.077131354    -0.353825347    -3.040358164
C     1.691350558    -1.576008499    -2.542063039
C     0.661497222    -2.589815718    -2.558905563
C    -0.566837733    -2.000148897    -3.056192780
C    -0.283327301    -0.626179325    -3.346818963
C     0.695701292     1.309640091     1.680125682
C    -0.359208726     0.742615500     2.427685336
C    -0.975336247     1.480083531     3.449060251
C    -0.552371865     2.789457769     3.730373258
C     0.493143303     3.359335444     2.987537203
C     1.117616627     2.624125903     1.966749949
C     2.664059404     1.392932477    -0.488605911
C     4.065297584     1.263451829    -0.404081550
C     4.899549702     2.145920618    -1.112115579
C     4.343970018     3.165022936    -1.900012384
C     2.946720817     3.297889189    -1.985416890
C     2.104919879     2.416377681    -1.290064347
C     2.660446448    -0.786591802     1.450420610
C     3.035621405    -2.077842352     1.026475653
C     3.923234520    -2.850162689     1.792356414
C     4.443585864    -2.341931060     2.992732228
C     4.072917547    -1.057802275     3.424893854
C     3.186529742    -0.283601585     2.660988505
C    -2.665364672     0.283684378    -0.139215385
C    -3.321592180    -0.918800765     0.402370603
C    -3.363665059    -2.148992671    -0.294900097
C    -4.044189073    -3.253881485     0.234179012
C    -4.712459792    -3.154328051     1.466016101
C    -4.693176297    -1.936242921     2.164445555
C    -4.005372035    -0.832360675     1.640526521
C    -2.182842652     2.383049727    -0.830410452
C    -3.217763504     1.594041396    -0.219878546
C    -4.465552377     2.183972704     0.107610970
C    -4.645559887     3.538601926    -0.157960021
C    -3.609598313     4.321560934    -0.750984847
C    -2.383599611     3.762751233    -1.096600818
H     1.565796087     0.615594774    -3.121158179
H     2.750287606    -1.718086067    -2.329969390
H     0.788356189    -3.633564660    -2.268128771
H    -1.514741016    -2.511880529    -3.216911556
H    -1.017775940     0.123337474    -3.642235723
H    -0.702896326    -0.272776868     2.207718972
H    -1.793180184     1.030171472     4.021266676
H    -1.040373555     3.365909839     4.523210968
H     0.824788496     4.381566081     3.198425466
H     1.929577752     3.076572318     1.389689082
H     4.507813219     0.478225197     0.215865521
H     5.986816684     2.034705536    -1.041809048
H     4.996466691     3.853519096    -2.447459828
H     2.507779249     4.091399694    -2.599920299
H     1.010712094     2.487331881    -1.365065952
H     2.613865315    -2.476381055     0.098399082
H     4.199876799    -3.854218626     1.453949495
H     5.130601720    -2.946719457     3.593928578
H     4.469130544    -0.657921107     4.364240651
H     2.894064287     0.711668536     3.009794800
H    -2.862916030    -2.223886282    -1.263901053
H    -4.063097821    -4.196347945    -0.324061406
H    -5.245499594    -4.018411321     1.876243452
H    -5.209996183    -1.846326806     3.126222868
H    -3.978806810     0.112610671     2.192834387
H    -5.269334583     1.585241473     0.549414332
H    -5.600521866     4.016450086     0.085716506
H    -3.791649759     5.384923567    -0.942073186
H    -1.592603119     4.359687967    -1.562424785
71
ac-7_BP86
P     1.302830520     0.225669400     0.543731617
O     0.856998929    -3.601807790     0.683551324
N     0.589017044    -2.621807473     0.056154276
C     0.531029093     0.007461566    -2.963178958
C     1.766594268    -0.701553391    -2.664045614
C     1.478755265    -2.109789201    -2.766505960
C     0.091370629    -2.276831901    -3.144777904
C    -0.475716545    -0.974467248    -3.251144794
C     0.308336776     0.890456330     1.960685109
C    -0.687293976     0.055572960     2.513625041
C    -1.430239725     0.486823832     3.624086788
C    -1.191108724     1.751231831     4.187705024
C    -0.203527692     2.586980345     3.639750797
C     0.544123536     2.160610117     2.530169077
C     2.078284596     1.729933690    -0.220722624
C     3.477216590     1.844064204    -0.365705068
C     4.036459226     2.965423293    -1.001602185
C     3.208516692     3.986845580    -1.491831303
C     1.815372142     3.882479038    -1.343978307
C     1.250204073     2.761399661    -0.717017176
C     2.738414652    -0.574818887     1.425139686
C     3.537390667    -1.514171039     0.738739516
C     4.649315768    -2.099906572     1.363132467
C     4.971457527    -1.762947873     2.687408784
C     4.179150767    -0.834393842     3.380503641
C     3.071442968    -0.240667888     2.754951650
RE    0.308921881    -1.250318645    -1.036443643
N    -2.262707876    -2.096652827     0.068644153
N    -1.678590138    -0.934637513    -0.373044253
C    -2.530735423     0.145519357    -0.245102602
C    -2.302007878     1.548832307    -0.650466877
C    -2.398441740     2.573765059     0.324057134
C    -2.312912591     3.927106032    -0.037471611
C    -2.129984548     4.292721390    -1.382011200
C    -2.042250997     3.290310940    -2.363095663
C    -2.135947320     1.937403523    -2.001115645
C    -3.510897066    -1.749937141     0.489866077
C    -3.739341030    -0.340222183     0.321795985
C    -4.986908384     0.233394253     0.681276747
C    -5.962946780    -0.600582409     1.217657746
C    -5.728975085    -1.999613206     1.394843594
C    -4.520444494    -2.586751772     1.037923085
H     0.401027591     1.088056742    -2.971761050
H     2.739319984    -0.242286889    -2.493058116
H     2.190629058    -2.920803834    -2.606480734
H    -0.436817642    -3.220709464    -3.274959214
H    -1.528936294    -0.775748648    -3.449046355
H    -0.892849300    -0.922824902     2.066436233
H    -2.206596381    -0.164447297     4.037457084
H    -1.776194735     2.086828312     5.050572171
H    -0.013639582     3.574066427     4.074933944
H     1.308919209     2.818020992     2.104847085
H     4.132975380     1.059866531     0.024188508
H     5.124138527     3.040016347    -1.105808027
H     3.646301733     4.861557576    -1.984203185
H     1.156612406     4.673510158    -1.716469924
H     0.164109905     2.695287822    -0.607053852
H     3.273232446    -1.789987802    -0.287310689
H     5.256831591    -2.829174418     0.816950972
H     5.832435486    -2.227430672     3.179375581
H     4.418803404    -0.571906175     4.416320908
H     2.459095489     0.477979959     3.307064959
H    -2.532522295     2.290997768     1.372585827
H    -2.387534555     4.699209031     0.735826164
H    -2.071691447     5.349179460    -1.664940080
H    -1.925361994     3.562758290    -3.417803883
H    -2.125636354     1.169835734    -2.778661807
H    -5.172502934     1.304452696     0.543054455
H    -6.932671252    -0.182773181     1.509371065
H    -6.526702110    -2.619812640     1.818607800
H    -4.338930158    -3.658798005     1.165306826
