70
1, MeCN, -2745.67336947
  Mn  1.17339574200333      0.00047632738631      0.73615868116171
  N   0.67170005216567     -2.65106814380155     -1.20987853296303
  N   -0.93123378676516     -1.25258133730978     -0.77838694659393
  C   0.40550986506892     -1.44932469603168     -0.59074472388071
  C   -0.50188930167586     -3.17928256330370     -1.74499283783690
  H   -0.52459825648622     -4.12083499410449     -2.26714479239542
  C   -1.49825043453642     -2.30294444524132     -1.46964188641433
  H   -2.55028324334467     -2.34401502761912     -1.70015270109227
  B   -1.63609984746277     -0.00053843695212     -0.15648463098354
  C   1.93345983748594     -3.45854926257704     -1.33592563358979
  C   3.15210352622841     -2.67309039678733     -0.88192962742710
  C   2.11855448641317     -3.83350053289010     -2.81621262959980
  C   1.76936506832503     -4.71723477255704     -0.46990985291957
  N   0.66988837827515      2.65147863216300     -1.21009029397851
  N   -0.93211301127633      1.25209487524018     -0.77812636194447
  C   0.40452663270480      1.44968000408386     -0.59072630125604
  C   -0.50413441264807      3.17894972765672     -1.74501805985690
  H   -0.52750342468154      4.12042754084184     -2.26726710559209
  C   -1.49994593446628      2.30207754542159     -1.46933517616795
  H   -2.55209825135326      2.34247078634039     -1.69951687313507
  C   1.93119966615566      3.45957322160798     -1.33654319295631
  C   3.15026227610693      2.67468045148362     -0.88270197484562
  C   2.11584359825259      3.83440412528744     -2.81692326239143
  C   1.76673772426413      4.71829913161664     -0.47066451766857
  H   2.67039928467002      5.33243099550378     -0.53864851288693
  H   1.61094631230075      4.44441203445503      0.57755422318955
  H   0.91665007669144      5.32290000412894     -0.80178270562072
  H   2.15851361836232      2.93406933421962     -3.43830487758743
  H   3.05836070670659      4.37890435950638     -2.92989568514954
  H   1.31403506185248      4.47792950095254     -3.18855139650945
  H   3.25177735551452      1.74381118891074     -1.44365790515974
  H   3.11383540165771      2.45694529396251      0.18387851654076
  H   4.03956219101881      3.28469120366212     -1.06925636660525
  H   2.67330748256600     -5.33098183224854     -0.53762852446859
  H   0.91961368098915     -5.32225922293929     -0.80111113602442
  H   1.61323601779430     -4.44326940006313      0.57824020094439
  H   3.25359934843021     -1.74247608815070     -1.44329453271014
  H   4.04165861891010     -3.28292260941606     -1.06786773901429
  H   3.11521432618210     -2.45485674209948      0.18454522171120
  H   2.16094644886137     -2.93323285806108     -3.43770574788774
  H   1.31707963882666     -4.47741616774987     -3.18789708528882
  H   3.06132872842180     -4.37760788783335     -2.92893564228198
  C   1.53480609121927      1.30417088171186      1.93211616976413
  C   1.53559084398500     -1.30270931964957      1.93242949606486
  O   1.85454709990613      2.11758734790481      2.69811579472100
  O   1.85580786817423     -2.11566102772062      2.69871826727373
  H   -6.28252472496669      0.00038394743085      1.06528156511368
  C   -5.56063513962219     -0.00016055907827      0.25203916263627
  C   -4.19164858060224     -0.00018092044763      0.53524876486203
  H   -3.87301707966799      0.00033345113486      1.57535576205717
  C   -3.22244795877766     -0.00084165971679     -0.48000471821443
  C   -3.69670261447287     -0.00148355720873     -1.80733721630203
  H   -2.98440907255581     -0.00213232200840     -2.63063687220458
  C   -5.06013611760029     -0.00153532874027     -2.10505591751892
  H   -5.38973751493354     -0.00209686065200     -3.14133909684348
  C   -6.00062476773796     -0.00084536729963     -1.07182433623848
  H   -7.06381089796826     -0.00085373898198     -1.29788990957187
  H   -1.29899255919627     -2.15214468880270      4.11515820055885
  C   -1.31017118744468     -1.20993297200357      3.57417090668047
  C   -1.31021889930202     -0.00112313585082      4.27312232543868
  H   -1.30596610047360     -0.00130399912966      5.35990442130573
  C   -1.31039338317675      1.20789889209427      3.57458450380010
  H   -1.29940976415111      2.14994786891343      4.11586094949221
  C   -1.31167233406315      1.20284310032798      2.18058712538776
  H   -1.32331442534977      2.15006046307191      1.64664476428081
  C   -1.32071251396963     -0.00067150927810      1.43796787845572
  C   -1.31147038746915     -1.20443933793108      2.18020504312421
  H   -1.32285036399683     -2.15147907819808      1.64593506047023
  C   2.89926645874384      0.00105325381572      0.38772403020891
  O   4.06506677696050      0.00143730959775      0.32105680433403
70
2-, THF, -2745.77424330
  Mn  1.36266500772704     -0.00055930640462      0.81199280591388
  O   1.34043981426637     -2.01472384030685      2.98598038158092
  O   1.33755312780688      2.00405071778203      2.99483237062747
  O   4.32442409071744      0.00287519660370      0.71177578095561
  N   -0.87650150230786     -1.25828826538360     -0.61714816594712
  N   -0.87961655460684      1.25694567827661     -0.61237024257129
  N   0.79085407143063      2.59067581327091     -1.02623575665933
  N   0.79767552991065     -2.58569322733849     -1.03630021860896
  C   -0.34567006859420     -3.19238846467890     -1.55182334407818
  H   -0.32823145189108     -4.14024505426995     -2.06139741313888
  C   -5.62629305884417     -0.00211978405892     -2.29392841236043
  H   -6.57638348437861     -0.00183251332537     -2.82278639785920
  C   -0.35444908059474      3.19707418568122     -1.53777848497654
  H   -0.33961791680677      4.14731468513834     -2.04296868190109
  C   1.34665544372139     -1.23623421189888      2.10436109461326
  C   -1.39159447821854      2.36218278351262     -1.27053799177728
  H   -2.44041578725755      2.46409052190221     -1.49843450045952
  C   -4.42215303228380      0.00083720111534     -3.00479485894270
  H   -4.43340701695974      0.00344757089433     -4.09271405785523
  C   2.97340152352585      2.09617721689968     -2.03046448188699
  H   2.52703362390342      1.95076744396484     -3.02085523266392
  H   2.97410781561824      1.14108408695528     -1.50107391151731
  H   4.00713416065439      2.43510476074223     -2.15778500405886
  C   0.47284773877855     -1.38720291038556     -0.43124183634426
  C   -1.38514762103519     -2.36147280503676     -1.28137659082118
  H   -2.43351372155580     -2.46489703432386     -1.51066893250557
  C   -1.87757380115657     -0.00623489758455      1.46715932526137
  C   -3.14172703920679     -0.00276146865224     -0.91003064474238
  C   1.34476092995717      1.22995645484943      2.10931566881207
  C   2.82416299659810      3.42133590437741      0.12378451585807
  H   3.81748166493898      3.85584274777481     -0.03470921352935
  H   2.92657613452010      2.50351831330001      0.70303890691316
  H   2.21893676631768      4.13336095682883      0.69462421103002
  C   0.46954144842563      1.38843350331280     -0.42691562800103
  C   -2.28739831887385      1.19339074290381      3.56270987974679
  H   -2.37875532375991      2.13787536405652      4.09570991202323
  C   -5.59371077434799     -0.00535393455959     -0.89943353520160
  H   -6.52326513403775     -0.00759524490193     -0.33412494485540
  C   -2.02520903943192      1.18825224422697      2.19287211211920
  H   -1.90786790941073      2.13882435496621      1.67578140776165
  C   -2.28755372434880     -1.21606028562837      3.55679137888096
  H   -2.37910462321535     -2.16313138061354      4.08516102835859
  C   2.10397014583902      4.43912050915754     -2.03509958915815
  H   3.12671777615540      4.79954516028166     -2.18235277718249
  H   1.54768049945685      5.21815063048554     -1.50314626830149
  H   1.65490500678024      4.29130283898827     -3.02260980636187
  C   -2.02530653590323     -1.20428378049008      2.18704238529457
  H   -1.90823832231772     -2.15237483134094      1.66531401553339
  C   -3.20794958818004      0.00049473126801     -2.31801913291295
  H   -2.28218659915607      0.00292069791942     -2.89142998773111
  C   2.97863394360919     -2.08032847211298     -2.03850812049706
  H   4.01319059790109     -2.41595044583601     -2.16789840101891
  H   2.97701601316251     -1.12779822014667     -1.50454652974344
  H   2.53142526460362     -1.93137935464848     -3.02799467984872
  C   3.14190418275445      0.00165735498968      0.64446010773688
  C   -2.42115758221567     -0.01304586057575      4.25469286055392
  H   -2.62007101331629     -0.01565712477424      5.32406291193390
  C   2.17299762392912      3.13393577827332     -1.23325550563914
  C   2.18136522354217     -3.12403546247366     -1.24594446466013
  C   2.11607347354641     -4.42564140961240     -2.05389620605732
  H   1.66679059812142     -4.27439485911958     -3.04079777052565
  H   1.56187851968497     -5.20872756325587     -1.52572959343988
  H   3.13985359926501     -4.78247253784095     -2.20265133783250
  C   2.83337085815211     -3.41587165389377      0.10973345198303
  H   3.82831213640035     -3.84588202511227     -0.05080848865468
  H   2.23059178103561     -4.13305149780599      0.67668882185310
  H   2.93228720380419     -2.50064493274285      0.69370020792598
  C   -4.36688905944956     -0.00562653373455     -0.22621838490190
  H   -4.36279143675877     -0.00784324049890      0.86150854525379
  B   -1.70136573614033     -0.00263171533167     -0.14063856079377

