23
1+_Acetonitrile
 I                  0.00000000    1.46624300    0.00015600
 C                  1.58609000    0.02358500    0.00004100
 C                  2.06440100   -0.42430800   -1.22353400
 C                  2.06376600   -0.42517300    1.22354600
 C                  3.07864400   -1.37989800   -1.20948400
 H                  1.66481700   -0.04854700   -2.15849800
 C                  3.07801300   -1.38075500    1.20935200
 H                  1.66369500   -0.05007000    2.15856700
 C                  3.58070000   -1.85545500   -0.00010300
 H                  3.47213200   -1.75103800   -2.15040000
 H                  3.47101000   -1.75255900    2.15021100
 H                  4.36941400   -2.60121800   -0.00016200
 C                 -1.58609100    0.02358700   -0.00004100
 C                 -2.06405200   -0.42461400   -1.22364100
 C                 -2.06412300   -0.42485800    1.22344000
 C                 -3.07829000   -1.38020800   -1.20964100
 H                 -1.66419700   -0.04909200   -2.15858500
 C                 -3.07836500   -1.38044600    1.20919300
 H                 -1.66432500   -0.04951500    2.15848000
 C                 -3.58069400   -1.85546100   -0.00028600
 H                 -3.47149800   -1.75159500   -2.15057800
 H                 -3.47163600   -1.75201200    2.15003300
 H                 -4.36940400   -2.60122900   -0.00038500
23
1+_Methanol
 I                  0.00000000   -1.47753600    0.00009600
 C                  1.57939400   -0.02693200    0.00000700
 C                  2.05256500    0.42633200    1.22341700
 C                  2.05286200    0.42590300   -1.22345000
 C                  3.05641200    1.39269600    1.20921200
 H                  1.65666400    0.04778200    2.15894500
 C                  3.05670200    1.39227700   -1.20933700
 H                  1.65720600    0.04701600   -2.15894600
 C                  3.55399800    1.87257300   -0.00008600
 H                  3.44563700    1.76843300    2.15022800
 H                  3.44616900    1.76767400   -2.15038900
 H                  4.33490700    2.62670300   -0.00012300
 C                 -1.57939400   -0.02693200   -0.00001300
 C                 -2.05267300    0.42624500    1.22338800
 C                 -2.05275400    0.42599000   -1.22347900
 C                 -3.05651900    1.39261000    1.20916200
 H                 -1.65686200    0.04762200    2.15892500
 C                 -3.05659400    1.39236300   -1.20938800
 H                 -1.65700800    0.04717600   -2.15896600
 C                 -3.55399800    1.87257300   -0.00014700
 H                 -3.44583700    1.76827400    2.15016900
 H                 -3.44596900    1.76783400   -2.15044800
 H                 -4.33490600    2.62670300   -0.00020100
65
1+*18C6_Acetonitrile
 C                  3.01272500   -1.24998800    2.22664800
 O                  2.71288100    0.02059800    1.69404500
 O                  0.70117600   -1.83255200    2.43879800
 C                  1.90444800   -1.68043300    3.15652600
 O                 -1.94844000   -0.65557500    2.39461600
 C                 -1.68619600   -2.03256400    2.54909500
 C                 -0.37175800   -2.21770600    3.26953300
 O                 -2.52293000    1.60387100    0.75357300
 C                 -3.41604900    1.09085400    1.72342900
 C                 -3.23176900   -0.39989400    1.87199800
 O                 -0.35633100    3.38188000    0.08410000
 C                 -1.66807100    3.51862100   -0.41361600
 C                 -2.65370300    3.00502500    0.60735300
 O                  2.26079700    2.16689400   -0.07831900
 C                  1.99372100    3.53868300   -0.29099900
 C                  0.61660300    3.71649100   -0.88117900
 C                  3.72878900    0.50757800    0.84616200
 C                  3.49271500    1.97511000    0.58503500
 H                  3.95107200   -1.21250900    2.80310200
 H                  3.14820800   -1.98905000    1.42398200
 H                  2.19831400   -2.62746000    3.63715400
 H                  1.77969000   -0.92777800    3.95067200
 H                 -2.47923800   -2.50973300    3.14659300
 H                 -1.65834100   -2.53559200    1.57080600
 H                 -0.38139400   -1.61338400    4.18940900
 H                 -0.26990300   -3.27400300    3.56528300
 H                 -4.45632000    1.29063200    1.42483000
 H                 -3.24262900    1.58229800    2.69248900
 H                 -3.37062100   -0.89944700    0.90154400
 H                 -4.01071100   -0.77707900    2.55399000
 H                 -1.89427400    4.57604000   -0.62168900
 H                 -1.78149100    2.96461400   -1.35906900
 H                 -2.48169600    3.50403400    1.57249100
 H                 -3.67157800    3.25669200    0.27331000
 H                  2.73458000    3.96634500   -0.98403400
 H                  2.06018700    4.09141100    0.65814100
 H                  0.50681500    3.08206700   -1.77581900
 H                  0.50099900    4.76435500   -1.19812600
 H                  4.71571600    0.40521700    1.32395600
 H                  3.75405100   -0.05736400   -0.09768200
 H                  4.32262100    2.36400300   -0.02541500
 H                  3.49298000    2.51993100    1.54119800
 I                 -0.12556000    0.18560300   -0.36225300
 C                  1.41924600   -0.84715000   -1.38829300
 C                  2.00203600   -0.24327800   -2.49403000
 C                  1.83134100   -2.07674500   -0.89303600
 C                  3.04736800   -0.90997200   -3.12900900
 H                  1.66163200    0.72242700   -2.85058800
 C                  2.87544000   -2.73009000   -1.54517700
 H                  1.36424400   -2.50563800   -0.01286400
 C                  3.48218200   -2.14662300   -2.65519400
 H                  3.52048100   -0.45782700   -3.99501100
 H                  3.21804800   -3.69088600   -1.17369400
 H                  4.30091200   -2.65688900   -3.15317000
 C                 -1.72724100   -0.86862000   -1.30411900
 C                 -2.69121400   -0.12219400   -1.96582600
 C                 -1.78628900   -2.25120300   -1.20321100
 C                 -3.76590000   -0.79755300   -2.54089300
 H                 -2.62159900    0.95681300   -2.03073300
 C                 -2.86445300   -2.90919000   -1.79173900
 H                 -1.01883500   -2.81167800   -0.68093300
 C                 -3.85353800   -2.18479300   -2.45279000
 H                 -4.53233300   -0.23173700   -3.06128800
 H                 -2.92986900   -3.99036700   -1.72130100
 H                 -4.69485600   -2.70254100   -2.90263800
65
1+*18C6_Methanol
 C                  2.88672700   -1.24492200    2.41782600
 O                  2.69779400    0.04028100    1.85958000
 O                  0.53296300   -1.59076800    2.65951400
 C                  1.75507000   -1.54852900    3.36928600
 O                 -2.05198400   -0.34189600    2.49176100
 C                 -1.85536300   -1.72043200    2.73932800
 C                 -0.56248700   -1.91335400    3.49417200
 O                 -2.43296400    1.79670300    0.62581400
 C                 -3.40412000    1.39900800    1.57673900
 C                 -3.28478100   -0.08042900    1.85034600
 O                 -0.16849100    3.41551400   -0.13318800
 C                 -1.46112900    3.54457500   -0.69086500
 C                 -2.49960500    3.18326700    0.34247300
 O                  2.37572900    2.06232800   -0.09660900
 C                  2.19765500    3.42097500   -0.45427900
 C                  0.84675200    3.60897300   -1.09851200
 C                  3.73735200    0.40161500    0.97128800
 C                  3.59022600    1.85627400    0.59913200
 H                  3.83273300   -1.28386000    2.97947000
 H                  2.93594600   -2.00449100    1.62476700
 H                  1.95409000   -2.51515900    3.85658400
 H                  1.70881800   -0.77746100    4.15282700
 H                 -2.68012600   -2.12165900    3.34748300
 H                 -1.83266900   -2.28018500    1.79225800
 H                 -0.56237000   -1.27242000    4.38854100
 H                 -0.49436700   -2.95940200    3.82928900
 H                 -4.41493800    1.60520800    1.19441400
 H                 -3.27113800    1.96329100    2.51134800
 H                 -3.35996300   -0.64708600    0.91104300
 H                 -4.12409300   -0.38387600    2.49488700
 H                 -1.63281900    4.57894900   -1.02409900
 H                 -1.56545100    2.88693600   -1.56794500
 H                 -2.33631100    3.76533600    1.26113400
 H                 -3.49308800    3.44110100   -0.05311500
 H                  2.97672100    3.73128400   -1.16642800
 H                  2.27639800    4.06176700    0.43630800
 H                  0.72422600    2.89514100   -1.92808900
 H                  0.78977300    4.62527200   -1.51608000
 H                  4.71733700    0.27180300    1.45493800
 H                  3.71850200   -0.23511600    0.07439700
 H                  4.44567100    2.14817100   -0.02873700
 H                  3.61100500    2.47391000    1.50942800
 I                 -0.12341900    0.12239700   -0.44591900
 C                  1.41350800   -0.98928800   -1.39947100
 C                  2.03971300   -0.42894800   -2.50431600
 C                  1.78349600   -2.21180900   -0.85566700
 C                  3.08719200   -1.13665500   -3.08922500
 H                  1.72905700    0.53127200   -2.90110700
 C                  2.83015600   -2.90579800   -1.45965700
 H                  1.28310100   -2.60721100    0.02150600
 C                  3.47992200   -2.36807200   -2.56837300
 H                  3.59395200   -0.72068700   -3.95439600
 H                  3.14003400   -3.86287400   -1.05165900
 H                  4.29993400   -2.91072900   -3.02857000
 C                 -1.76029900   -0.95138000   -1.29787700
 C                 -2.69152200   -0.22883200   -2.02907100
 C                 -1.87843300   -2.31259600   -1.05615400
 C                 -3.79831600   -0.90963100   -2.53244200
 H                 -2.57127500    0.83485600   -2.20192400
 C                 -2.98752400   -2.97558200   -1.57714300
 H                 -1.13434900   -2.84969500   -0.47792600
 C                 -3.94607200   -2.27576800   -2.30653700
 H                 -4.54210000   -0.36470300   -3.10544200
 H                 -3.10196800   -4.04051100   -1.40063500
 H                 -4.81214300   -2.79746800   -2.70176300
88
1+*18C6*1+_Acetonitrile
 C                 -0.70607900   -2.06244200    2.98720100
 O                 -0.10919300   -2.29100700    1.72403200
 O                 -0.47111500    0.30836800    2.88866700
 C                 -0.11720700   -0.83435400    3.63560700
 O                  0.31155500    2.45679400    1.21429600
 C                 -0.24586800    2.64981000    2.50147100
 C                  0.10730900    1.48825300    3.39794100
 O                  0.14756500    2.16833600   -1.60749400
 C                  0.67490500    3.32713200   -0.99176000
 C                  0.03060100    3.54465500    0.35390600
 O                  0.45825800   -0.47987800   -2.79942900
 C                  0.16617800    0.70354700   -3.51186100
 C                  0.80111700    1.89091800   -2.83191800
 O                 -0.34908700   -2.55828400   -1.08919400
 C                  0.00919900   -2.80014200   -2.43547600
 C                 -0.28514800   -1.58065500   -3.27475700
 C                 -0.63728100   -3.45161100    1.11165500
 C                 -0.02618100   -3.65058600   -0.25200500
 H                 -0.53196000   -2.92398400    3.64937100
 H                 -1.79293200   -1.93911900    2.87287300
 H                 -0.50562400   -0.76092800    4.66312900
 H                  0.97844600   -0.93088300    3.69932700
 H                  0.15083600    3.57207600    2.95169800
 H                 -1.33763100    2.75312700    2.42548200
 H                  1.20231400    1.38193800    3.46224300
 H                 -0.26513200    1.70070400    4.41180900
 H                  0.47822800    4.21363700   -1.61375000
 H                  1.76367100    3.23309900   -0.87622700
 H                 -1.05634600    3.66582500    0.24122600
 H                  0.43177700    4.47748500    0.77786200
 H                  0.55099000    0.63672900   -4.54087500
 H                 -0.92299500    0.85570900   -3.57173900
 H                  1.87043900    1.70007900   -2.65679500
 H                  0.72115900    2.75732700   -3.50573600
 H                 -0.56797300   -3.64659500   -2.83789600
 H                  1.07355700   -3.06129100   -2.50261600
 H                 -1.36191400   -1.35143400   -3.23996500
 H                 -0.02879000   -1.80576400   -4.32150200
 H                 -0.41685400   -4.34010000    1.72293400
 H                 -1.73013600   -3.36772700    1.02122400
 H                 -0.43027600   -4.58507500   -0.66968600
 H                  1.06571300   -3.76019900   -0.17441600
 I                 -1.82652400    0.07417600   -0.43391500
 C                 -3.34657900   -1.36516400   -0.04040000
 C                 -3.61199700   -2.30754700   -1.02381300
 C                 -3.96914400   -1.36710200    1.19973300
 C                 -4.54713900   -3.30073500   -0.74113200
 H                 -3.10326400   -2.28284400   -1.98026200
 C                 -4.90885500   -2.36353300    1.45791700
 H                 -3.72820900   -0.62473600    1.95201900
 C                 -5.19142600   -3.32843700    0.49375600
 H                 -4.76999700   -4.05113100   -1.49284800
 H                 -5.40943600   -2.38605500    2.42058600
 H                 -5.91786400   -4.10643200    0.70631300
 C                 -3.05030400    1.81317400   -0.44915400
 C                 -3.22134400    2.46543800   -1.66237000
 C                 -3.58554600    2.27639400    0.74458400
 C                 -3.96535900    3.64331800   -1.67022400
 H                 -2.78264800    2.07806300   -2.57497200
 C                 -4.33220100    3.45270200    0.71270000
 H                 -3.42074200    1.75078500    1.67824000
 C                 -4.51672800    4.13382000   -0.48856900
 H                 -4.11278900    4.17312200   -2.60601600
 H                 -4.76007100    3.83765200    1.63285100
 H                 -5.09182800    5.05438200   -0.50344900
 I                  1.87585000   -0.06344500    0.64555000
 C                  3.04235600   -1.74157700    0.07415200
 C                  3.60432300   -2.53582400    1.06461200
 C                  3.16848400   -2.01371000   -1.28136400
 C                  4.32942600   -3.65712400    0.66707400
 H                  3.47855900   -2.29851000    2.11528100
 C                  3.90880600   -3.13302700   -1.65671400
 H                  2.68634700   -1.38521200   -2.02332000
 C                  4.48225000   -3.95167500   -0.68677800
 H                  4.77510300   -4.29835300    1.42088400
 H                  4.02430300   -3.36583900   -2.71060400
 H                  5.04963700   -4.82730700   -0.98642700
 C                  3.37541400    1.42505700    0.30881600
 C                  3.54766900    2.38542200    1.29499100
 C                  4.07466700    1.43255000   -0.88863100
 C                  4.46685500    3.40568900    1.05738100
 H                  2.98055300    2.35600900    2.21845400
 C                  4.99691600    2.45585700   -1.10030300
 H                  3.91049500    0.67310700   -1.64539100
 C                  5.18776300    3.44065400   -0.13389300
 H                  4.61733700    4.17055700    1.81267300
 H                  5.55587100    2.48179700   -2.03028800
 H                  5.90282500    4.23811800   -0.30964300
88
1+*18C6*1+_Methanol
 C                  0.96060800    1.60559000    3.08840700
 O                  0.29859700    2.04569300    1.91547400
 O                  0.51815600   -0.72745800    2.77242800
 C                  0.29375400    0.36892300    3.63849800
 O                 -0.41888200   -2.59222400    0.88649700
 C                  0.02503600   -2.98925700    2.17142400
 C                 -0.20941200   -1.87512500    3.16245500
 O                 -0.26837700   -2.03375600   -1.90873600
 C                 -0.86446000   -3.20768000   -1.38554300
 C                 -0.20258000   -3.59858500   -0.08772200
 O                 -0.49676500    0.74805600   -2.75425000
 C                 -0.27693800   -0.34623700   -3.62370400
 C                 -0.94243500   -1.58242500   -3.07076800
 O                  0.44148400    2.61799200   -0.87233400
 C                 -0.01656100    3.01098400   -2.15355700
 C                  0.22178700    1.90016500   -3.14723700
 C                  0.87909100    3.23135100    1.40207300
 C                  0.21369400    3.61856700    0.10483900
 H                  0.92505900    2.39034700    3.85851300
 H                  2.01809900    1.39532900    2.87065100
 H                  0.71130000    0.15906400    4.63434000
 H                 -0.78587100    0.54726700    3.75648500
 H                 -0.52999800   -3.87746900    2.50851900
 H                  1.09089200   -3.25176000    2.13711000
 H                 -1.28247900   -1.63746400    3.21734400
 H                  0.10914400   -2.21871300    4.15802100
 H                 -0.75536400   -4.03833600   -2.09872500
 H                 -1.93863500   -3.04549600   -1.21979900
 H                  0.87558400   -3.75844400   -0.23418800
 H                 -0.64446100   -4.54905000    0.24577000
 H                 -0.70083900   -0.13452600   -4.61643800
 H                  0.80187300   -0.52441800   -3.74868200
 H                 -1.99529100   -1.36498600   -2.83704100
 H                 -0.92304600   -2.36399100   -3.84454600
 H                  0.52621200    3.90546200   -2.49392500
 H                 -1.08523300    3.26101600   -2.11074000
 H                  1.29638800    1.67044300   -3.20790100
 H                 -0.10437900    2.24255600   -4.14074700
 H                  0.75403500    4.05655600    2.11906500
 H                  1.95650400    3.08725800    1.23981600
 H                  0.64379300    4.57545800   -0.22581600
 H                 -0.86648800    3.76511600    0.25177600
 I                  1.92349800   -0.07311000   -0.57399400
 C                  3.50894300    1.30196600   -0.17204500
 C                  3.76326700    2.27713300   -1.12491600
 C                  4.17819400    1.23368800    1.04083000
 C                  4.73504700    3.23337600   -0.83645600
 H                  3.22117900    2.30656700   -2.06340500
 C                  5.15406800    2.19285400    1.30353300
 H                  3.94880300    0.46371700    1.76921200
 C                  5.42660200    3.19141700    0.37151900
 H                  4.95012500    4.00850600   -1.56517700
 H                  5.69096000    2.15873200    2.24628800
 H                  6.18163900    3.94051000    0.58849500
 C                  3.02316800   -1.87753800   -0.34023100
 C                  3.39370100   -2.57693100   -1.48062500
 C                  3.28284200   -2.33068800    0.94654200
 C                  4.05599400   -3.79140100   -1.31422800
 H                  3.17223500   -2.19597600   -2.47145300
 C                  3.95280500   -3.54380300    1.08915100
 H                  2.95973000   -1.76886500    1.81601800
 C                  4.33335100   -4.27148100   -0.03598700
 H                  4.35395600   -4.35914500   -2.19018400
 H                  4.16440900   -3.92077000    2.08487100
 H                  4.84667400   -5.22044700    0.08439600
 I                 -1.93263600    0.06847200    0.56394000
 C                 -3.02754500    1.86930700    0.29172400
 C                 -3.38434400    2.60039400    1.41690700
 C                 -3.29893200    2.28805600   -1.00410100
 C                 -4.04522700    3.81175100    1.22462800
 H                 -3.15202700    2.24627800    2.41523200
 C                 -3.96828600    3.49842600   -1.17218100
 H                 -2.98461000    1.70370400   -1.86182300
 C                 -4.33558600    4.25705900   -0.06336400
 H                 -4.33245100    4.40408200    2.08782100
 H                 -4.19010600    3.84823700   -2.17557700
 H                 -4.84852000    5.20349300   -0.20379200
 C                 -3.52216900   -1.31626300    0.20251500
 C                 -3.75683100   -2.27919600    1.17280900
 C                 -4.21130900   -1.26650500   -1.00043800
 C                 -4.72995700   -3.24235300    0.91328100
 H                 -3.20119300   -2.29341100    2.10367700
 C                 -5.18810800   -2.23246000   -1.23327600
 H                 -3.99608700   -0.50619200   -1.74301200
 C                 -5.44171700   -3.21906800   -0.28331500
 H                 -4.93018000   -4.00820300    1.65592500
 H                 -5.74031500   -2.21324100   -2.16759000
 H                 -6.19779000   -3.97344700   -0.47722500
42
18C6_Acetonitrile
 C                 -3.17791100    1.74228200    0.28372300
 O                 -1.91345400    2.08886600   -0.22754600
 O                 -2.78213700   -0.60671400    0.23816900
 C                 -3.60034100    0.41013100   -0.28871300
 O                 -0.86035900   -2.69323300   -0.22664500
 C                 -2.15360900   -2.90491400    0.28617600
 C                 -3.09562200   -1.87347200   -0.28906100
 O                  1.91345400   -2.08886600    0.22754000
 C                  1.44065400   -3.30891100   -0.29030400
 C                  0.07765400   -3.60679300    0.28836600
 O                  2.78213800    0.60671500   -0.23816500
 C                  3.60034000   -0.41013200    0.28871400
 C                  3.17791100   -1.74228000   -0.28372800
 O                  0.86035800    2.69323300    0.22664600
 C                  2.15361100    2.90491600   -0.28616600
 C                  3.09562000    1.87347100    0.28907300
 C                 -1.44065600    3.30891300    0.29029400
 C                 -0.07765200    3.60679000   -0.28837300
 H                 -3.92949100    2.50183500    0.01185400
 H                 -3.15077000    1.67995000    1.38336100
 H                 -4.65794500    0.23079900   -0.03405000
 H                 -3.52393500    0.44246600   -1.38740600
 H                 -2.51859200   -3.91024700    0.01864500
 H                 -2.15457800   -2.83310100    1.38562200
 H                 -3.01091500   -1.87141800   -1.38762300
 H                 -4.13133200   -2.15543400   -0.03694600
 H                  2.12421800   -4.13397000   -0.03053500
 H                  1.37280500   -3.26664500   -1.38931000
 H                  0.12344900   -3.54268000    1.38750100
 H                 -0.20120100   -4.64067500    0.02666800
 H                  4.65794500   -0.23080000    0.03405200
 H                  3.52393400   -0.44247100    1.38740600
 H                  3.15076900   -1.67994300   -1.38336600
 H                  3.92949100   -2.50183500   -0.01186300
 H                  2.51859300    3.91024800   -0.01862700
 H                  2.15458800    2.83310800   -1.38561200
 H                  3.01090800    1.87141100    1.38763300
 H                  4.13133200    2.15543300    0.03696400
 H                 -2.12421700    4.13397200    0.03051800
 H                 -1.37281000    3.26665300    1.38930000
 H                  0.20120200    4.64067400   -0.02667800
 H                 -0.12344400    3.54267300   -1.38750800
42
18C6_Methanol
 C                 -1.89181200   -3.08212600   -0.29485300
 O                 -0.61318300   -2.74088800    0.20049000
 O                 -2.68542100   -0.84042500   -0.20246500
 C                 -2.91534400   -2.14305300    0.29420800
 O                 -2.06987700    1.90195100    0.20063200
 C                 -3.31487000    1.45199000   -0.29377900
 C                 -3.61794900    0.09667600    0.29593800
 O                  0.61318300    2.74088900   -0.20049200
 C                 -0.39920000    3.59360100    0.29431500
 C                 -1.72432500    3.17899300   -0.29598000
 O                  2.68541900    0.84042500    0.20246500
 C                  2.91534400    2.14305300   -0.29420700
 C                  1.89181100    3.08212600    0.29485200
 O                  2.06987800   -1.90195200   -0.20063200
 C                  3.31487000   -1.45199000    0.29378300
 C                  3.61795000   -0.09667600   -0.29593400
 C                  0.39920000   -3.59360000   -0.29431900
 C                  1.72432500   -3.17899400    0.29597700
 H                 -2.15179300   -4.11511300   -0.01663800
 H                 -1.90974100   -3.01331400   -1.39334900
 H                 -3.92222000   -2.49081000    0.01603500
 H                 -2.84453600   -2.15385700    1.39262700
 H                 -4.11747300    2.15137000   -0.01353000
 H                 -3.29150900    1.38508600   -1.39227000
 H                 -3.56479000    0.14618900    1.39433000
 H                 -4.64337100   -0.19323300    0.01927700
 H                 -0.19501400    4.63919200    0.01644500
 H                 -0.44564700    3.53882900    1.39278600
 H                 -1.65494300    3.15903800   -1.39441500
 H                 -2.48805000    3.92172100   -0.01797300
 H                  3.92222000    2.49080900   -0.01603100
 H                  2.84453900    2.15385700   -1.39262600
 H                  1.90973900    3.01331400    1.39334900
 H                  2.15179300    4.11511300    0.01663800
 H                  4.11747300   -2.15137000    0.01353700
 H                  3.29150500   -1.38508500    1.39227400
 H                  3.56479500   -0.14618900   -1.39432700
 H                  4.64337100    0.19323400   -0.01927000
 H                  0.19501400   -4.63919200   -0.01645100
 H                  0.44564700   -3.53882600   -1.39279000
 H                  2.48805000   -3.92172200    0.01796900
 H                  1.65494200   -3.15904100    1.39441200
21
2+_Acetonitrile
 C                 -0.73421700    1.18285200   -0.00001300
 C                  0.73421700    1.18285100   -0.00000300
 C                  1.38814600   -0.05021800    0.00007900
 I                  0.00000100   -1.66479100   -0.00005400
 C                 -1.38814700   -0.05021800    0.00009300
 C                 -2.75792000   -0.22313100    0.00017800
 C                 -3.53787400    0.93151000    0.00011300
 C                 -2.93457200    2.18906700   -0.00005400
 C                 -1.55148800    2.31918600   -0.00010800
 C                  1.55148700    2.31918700   -0.00005100
 C                  2.93457000    2.18906900   -0.00001700
 C                  3.53787300    0.93151200    0.00009000
 C                  2.75792100   -0.22312900    0.00014400
 H                 -3.20845900   -1.20856500    0.00026600
 H                 -4.61912400    0.84139600    0.00016400
 H                 -3.55144700    3.08184700   -0.00014000
 H                 -1.10242200    3.30667200   -0.00023900
 H                  1.10241900    3.30667200   -0.00012000
 H                  3.55144600    3.08184900   -0.00007600
 H                  4.61912300    0.84139900    0.00012000
 H                  3.20845900   -1.20856300    0.00020200
21
2+_Methanol
 C                 -0.73418400   -1.18279100    0.00083600
 C                  0.73418400   -1.18279100   -0.00083600
 C                  1.38810200    0.05018400    0.00388300
 I                  0.00000000    1.66450900    0.00000000
 C                 -1.38810200    0.05018400   -0.00388300
 C                 -2.75778200    0.22315700   -0.00637200
 C                 -3.53763100   -0.93120500   -0.00263900
 C                 -2.93458500   -2.18867300    0.00614500
 C                 -1.55165900   -2.31880400    0.00847500
 C                  1.55165900   -2.31880400   -0.00847500
 C                  2.93458500   -2.18867300   -0.00614500
 C                  3.53763100   -0.93120500    0.00263900
 C                  2.75778200    0.22315700    0.00637200
 H                 -3.20895400    1.20839300   -0.01074100
 H                 -4.61900200   -0.84092100   -0.00512000
 H                 -3.55158600   -3.08149600    0.01150700
 H                 -1.10331300   -3.30666200    0.01834100
 H                  1.10331300   -3.30666200   -0.01834100
 H                  3.55158600   -3.08149600   -0.01150700
 H                  4.61900200   -0.84092100    0.00511900
 H                  3.20895400    1.20839300    0.01074100
63
2+*18C6_Acetonitrile
 C                  0.35047100   -1.08605500    3.58498400
 O                  0.14277700   -2.07219800    2.59902400
 O                  2.20830300   -0.04757400    2.49157600
 C                  1.82153000   -0.75432300    3.64965100
 O                  3.49976300    0.20448300    0.00204400
 C                  3.97637500    0.85651600    1.15861200
 C                  3.60943400    0.04116800    2.37411100
 O                  2.25501200   -0.27791100   -2.47709400
 C                  3.65131100   -0.14358600   -2.34872400
 C                  3.97824900    0.77493300   -1.19630700
 O                  0.22124300   -2.32065300   -2.36600800
 C                  0.43659300   -1.47156400   -3.47143000
 C                  1.90232500   -1.12071700   -3.55131000
 O                 -1.12367600   -2.73191400    0.12153700
 C                 -1.29224400   -3.56317800   -1.01465600
 C                 -1.11808600   -2.74351400   -2.26964700
 C                 -1.20799100   -2.45379800    2.49523600
 C                 -1.36178000   -3.41484600    1.34156700
 H                  0.02535500   -1.45275700    4.57140200
 H                 -0.23317300   -0.17966300    3.35575700
 H                  2.01790600   -0.15333000    4.55165300
 H                  2.39459200   -1.68980500    3.74060700
 H                  5.07307000    0.95054100    1.12498400
 H                  3.55918400    1.87161800    1.24221200
 H                  4.04943200   -0.96462500    2.28624400
 H                  4.04787000    0.52265300    3.26298400
 H                  4.09150500    0.27628000   -3.26749900
 H                  4.11392900   -1.12795600   -2.17609100
 H                  3.53586700    1.76885000   -1.36381600
 H                  5.07131300    0.90095600   -1.15529400
 H                  0.14270100   -1.97448800   -4.40598200
 H                 -0.16781000   -0.55457000   -3.38051300
 H                  2.49505400   -2.04786800   -3.52480700
 H                  2.10090600   -0.62347500   -4.51407700
 H                 -2.29972000   -4.00362200   -1.01241400
 H                 -0.55810300   -4.38033600   -0.99151100
 H                 -1.80006200   -1.87731000   -2.24862400
 H                 -1.39685000   -3.36214200   -3.13724200
 H                 -1.54813700   -2.95061500    3.41739100
 H                 -1.85203600   -1.57283900    2.33793500
 H                 -2.38142500   -3.82640900    1.34906800
 H                 -0.65286600   -4.24757800    1.44861100
 C                 -1.48757200    2.72902900   -0.10296100
 C                 -2.63544400    1.81477000   -0.09644800
 C                 -2.37405400    0.44312600   -0.05660400
 I                 -0.28073000    0.04437400   -0.02468400
 C                 -0.21471000    2.15842400   -0.07250700
 C                  0.96134300    2.88371500   -0.07237000
 C                  0.86267600    4.27164000   -0.10593300
 C                 -0.39025600    4.88460800   -0.13838400
 C                 -1.55455300    4.12656000   -0.13704400
 C                 -3.98097800    2.19886900   -0.12581600
 C                 -4.98649000    1.24093000   -0.11430200
 C                 -4.67638500   -0.11799200   -0.07273500
 C                 -3.34815500   -0.53655500   -0.04336800
 H                  1.92044500    2.38391700   -0.04785900
 H                  1.76793500    4.87013300   -0.10689600
 H                 -0.46066100    5.96720400   -0.16552500
 H                 -2.51991900    4.62100100   -0.16284900
 H                 -4.23889300    3.25252000   -0.15847200
 H                 -6.02429700    1.55717600   -0.13839400
 H                 -5.46646700   -0.86172000   -0.06344100
 H                 -3.08500800   -1.58639100   -0.00964900
63
2+*18C6_Methanol
 C                  0.43977300   -0.93023400    3.67680800
 O                  0.36699700   -1.94898000    2.69965000
 O                  2.16549600    0.28551800    2.56171200
 C                  1.85650400   -0.41713800    3.75027800
 O                  3.50933400    0.60012700    0.10339400
 C                  3.79186500    1.41495000    1.22504000
 C                  3.53461600    0.62783200    2.48599700
 O                  2.46729100   -0.21265900   -2.38855700
 C                  3.82345100    0.14501000   -2.21500000
 C                  3.93890500    1.17351900   -1.11712900
 O                  0.67054700   -2.44394100   -2.26433300
 C                  0.86656200   -1.65275300   -3.41920000
 C                  2.28877900   -1.14902900   -3.43410000
 O                 -0.70076900   -2.83891700    0.20225200
 C                 -0.79212400   -3.73170900   -0.89567500
 C                 -0.64058700   -2.96192500   -2.18373400
 C                 -0.94339900   -2.45461500    2.55153100
 C                 -0.96093800   -3.47681900    1.44228300
 H                  0.14924400   -1.32281100    4.66293900
 H                 -0.24782700   -0.10759600    3.42476700
 H                  1.95673800    0.24460100    4.62370800
 H                  2.54758400   -1.26242700    3.88394000
 H                  4.84845600    1.72168600    1.21939900
 H                  3.17570700    2.32617200    1.20870600
 H                  4.15225000   -0.28310800    2.48877500
 H                  3.83005400    1.24102900    3.35116800
 H                  4.23446200    0.57139000   -3.14274100
 H                  4.41902200   -0.74351600   -1.95648900
 H                  3.34027800    2.06325800   -1.36097300
 H                  4.99151300    1.48493600   -1.04378800
 H                  0.68824500   -2.24716000   -4.32790100
 H                  0.16299200   -0.80550700   -3.42667000
 H                  2.98013800   -1.99584500   -3.31111100
 H                  2.49558200   -0.67968800   -4.40767100
 H                 -1.77111700   -4.23211100   -0.89518600
 H                 -0.01247100   -4.50273300   -0.81946700
 H                 -1.38028600   -2.14665200   -2.22044400
 H                 -0.84310500   -3.63742300   -3.02840300
 H                 -1.28069700   -2.93555700    3.48208800
 H                 -1.64594600   -1.63793500    2.32113800
 H                 -1.94974700   -3.95712100    1.41786800
 H                 -0.20672300   -4.25432200    1.62967600
 C                 -1.92385500    2.54128700   -0.24474500
 C                 -2.91448100    1.45843200   -0.19093400
 C                 -2.44162200    0.14636300   -0.11840900
 I                 -0.31764200    0.08356300   -0.09572000
 C                 -0.57523400    2.18116700   -0.21416300
 C                  0.47304000    3.08076000   -0.25109300
 C                  0.15424400    4.43389800   -0.32570800
 C                 -1.17992600    4.84003400   -0.36249500
 C                 -2.20998900    3.90901100   -0.32351800
 C                 -4.30422100    1.62257300   -0.20798200
 C                 -5.14384900    0.51714000   -0.15894600
 C                 -4.62233400   -0.77445400   -0.09120200
 C                 -3.24462900   -0.97683300   -0.06989200
 H                  1.50223800    2.74392200   -0.22348400
 H                  0.95196700    5.16912900   -0.35541600
 H                 -1.41905900    5.89696700   -0.42327300
 H                 -3.24082100    4.24717300   -0.35543100
 H                 -4.72923800    2.61940900   -0.26136100
 H                 -6.21882300    0.66528200   -0.17419500
 H                 -5.28663900   -1.63188100   -0.05464000
 H                 -2.81339700   -1.96841500   -0.01337700
84
2+*18C6*2+_Acetonitrile
 C                  0.29013000   -2.41787800    3.30706800
 O                  0.58258400   -2.46129700    1.91624900
 O                  0.40656800   -0.05988600    3.43509600
 C                  0.97490700   -1.24174900    3.95880400
 O                  0.55826600    2.36988400    1.95245500
 C                  0.25111000    2.29848100    3.33808600
 C                  0.95216800    1.12455700    3.97635500
 O                 -0.03197500    2.28223300   -0.90024400
 C                  0.07846800    3.47671900   -0.14772700
 C                 -0.33922200    3.24060600    1.28256000
 O                  0.67017200    0.00778600   -2.35350500
 C                  0.26855000    1.18805500   -3.01273400
 C                  0.61323700    2.38459700   -2.15997100
 O                 -0.04019400   -2.27732700   -0.92891700
 C                  0.58133800   -2.37200200   -2.20176700
 C                  0.25030200   -1.15537400   -3.03153700
 C                 -0.35267400   -3.28018700    1.23268900
 C                  0.04106400   -3.49325300   -0.20764600
 H                  0.61870800   -3.34896100    3.78931600
 H                 -0.79404300   -2.31968700    3.45505900
 H                  0.81831800   -1.30159800    5.04575300
 H                  2.06063500   -1.27021600    3.77284100
 H                  0.55888000    3.22654900    3.83981400
 H                 -0.83301200    2.17987300    3.47279600
 H                  2.03793800    1.17496600    3.79432400
 H                  0.79133900    1.16667100    5.06352100
 H                 -0.57189900    4.25795800   -0.56991500
 H                  1.10541800    3.85788600   -0.18834000
 H                 -1.35434900    2.81848600    1.31945500
 H                 -0.36476800    4.21602200    1.78952700
 H                  0.77700600    1.29092400   -3.98350000
 H                 -0.81574200    1.16718900   -3.20532300
 H                  1.69980900    2.45254600   -2.01389000
 H                  0.28291800    3.29112900   -2.68770200
 H                  0.22213600   -3.26221900   -2.73825300
 H                  1.66781900   -2.46705000   -2.07415900
 H                 -0.83367100   -1.11532300   -3.22149500
 H                  0.75498600   -1.24918200   -4.00525200
 H                 -0.41058000   -4.26712500    1.71389800
 H                 -1.35044900   -2.82091800    1.29158100
 H                 -0.63802400   -4.24305600   -0.64138500
 H                  1.05473400   -3.90598500   -0.27022000
 C                  4.21247500    0.77031500   -0.97816900
 C                  4.20765400   -0.69784300   -1.03810200
 C                  3.38196200   -1.36996300   -0.13448800
 I                  2.12049700   -0.03617100    0.92083000
 C                  3.38016100    1.37360000   -0.03282400
 C                  3.38556500    2.72172900    0.26539900
 C                  4.23426400    3.53750000   -0.47981700
 C                  5.04201000    2.98737100   -1.47481100
 C                  5.04522300    1.61821900   -1.71570500
 C                  5.02189600   -1.49000100   -1.85422900
 C                  5.01695900   -2.87353900   -1.71820400
 C                  4.22593900   -3.49568900   -0.75242600
 C                  3.38850700   -2.73646200    0.06202000
 H                  2.75418400    3.12340900    1.04907300
 H                  4.26391600    4.60297000   -0.27615900
 H                  5.69480100    3.63052000   -2.05593300
 H                  5.71294000    1.20550600   -2.46479900
 H                  5.67392500   -1.02357300   -2.58577200
 H                  5.65684500   -3.47310000   -2.35745200
 H                  4.25772900   -4.57305400   -0.62700800
 H                  2.77001100   -3.19431000    0.82476800
 C                 -4.92043400   -0.69868500   -0.23380600
 C                 -4.90419900    0.76925400   -0.25852200
 C                 -3.67275300    1.39929600   -0.44454400
 I                 -2.07639200   -0.00097500   -0.55803600
 C                 -3.70595500   -1.36137000   -0.42090900
 C                 -3.57454100   -2.73215400   -0.52886100
 C                 -4.73022800   -3.49853100   -0.39812900
 C                 -5.96017900   -2.88254400   -0.17050900
 C                 -6.06007300   -1.49891800   -0.09544300
 C                 -6.02864200    1.59801400   -0.17511400
 C                 -5.89578400    2.97652400   -0.28395900
 C                 -4.64670700    3.55950900   -0.49392800
 C                 -3.50724400    2.76358700   -0.58241900
 H                 -2.61656900   -3.19638600   -0.72290500
 H                 -4.66257200   -4.57835400   -0.47984400
 H                 -6.85519200   -3.48665900   -0.06372000
 H                 -7.02875600   -1.03593600    0.06206000
 H                 -7.01183300    1.15994700   -0.03899600
 H                 -6.77945600    3.60298700   -0.21960400
 H                 -4.55212700    4.63515100   -0.59982500
 H                 -2.53444200    3.19882600   -0.76957400
84
2+*18C6*2+_Methanol
 C                 -0.02007400   -2.39818600    3.31241100
 O                  0.37752700   -2.47709400    1.95188900
 O                  0.16438400   -0.03927200    3.40060800
 C                  0.65493000   -1.22988700    3.98688400
 O                  0.41591900    2.40723600    1.97304200
 C                  0.01056900    2.32243400    3.33080300
 C                  0.66853700    1.14013300    3.99774500
 O                  0.00777100    2.30128700   -0.89426000
 C                  0.11204500    3.50583700   -0.15385200
 C                 -0.40320800    3.31134800    1.25094600
 O                  0.75400000   -0.01086100   -2.30741600
 C                  0.37753100    1.17462300   -2.98066500
 C                  0.70856600    2.37430400   -2.12705000
 O                 -0.05161200   -2.31243400   -0.91180700
 C                  0.62638600   -2.39391900   -2.15749700
 C                  0.32741800   -1.17270300   -2.99199800
 C                 -0.47421600   -3.34390700    1.22231200
 C                  0.02154400   -3.53068600   -0.19034500
 H                  0.24223800   -3.32721100    3.83852600
 H                 -1.10955400   -2.26577500    3.37681800
 H                  0.42095600   -1.25715900    5.06096700
 H                  1.74838000   -1.29583800    3.87562100
 H                  0.28292600    3.24341900    3.86595500
 H                 -1.08084200    2.20333100    3.38939800
 H                  1.76307800    1.19331900    3.88875900
 H                  0.43280300    1.16154900    5.07157500
 H                 -0.48151100    4.29866800   -0.63349800
 H                  1.15403000    3.84686200   -0.13127600
 H                 -1.43662500    2.93541900    1.23298500
 H                 -0.41253100    4.29391300    1.74507500
 H                  0.91264100    1.26486300   -3.93748100
 H                 -0.70117400    1.15887000   -3.19832000
 H                  1.78942100    2.42700700   -1.93790500
 H                  0.41615200    3.27883300   -2.68006000
 H                  0.29292200   -3.28050600   -2.71616300
 H                  1.70708300   -2.48740800   -1.98587300
 H                 -0.75215400   -1.11448300   -3.19761200
 H                  0.84905700   -1.26994700   -3.95555500
 H                 -0.50884900   -4.33431500    1.69959000
 H                 -1.49620700   -2.93784000    1.22244500
 H                 -0.60114500   -4.29709900   -0.67573600
 H                  1.05263800   -3.90426600   -0.18237400
 C                  4.26926900    0.74779100   -0.96308800
 C                  4.25399000   -0.72038500   -1.01354700
 C                  3.46611700   -1.38483800   -0.07201500
 I                  2.26677500   -0.03577900    1.03399200
 C                  3.48303600    1.36444600    0.01223400
 C                  3.48733600    2.71805800    0.28389600
 C                  4.29825200    3.52447900   -0.51124200
 C                  5.06579200    2.96020600   -1.52995000
 C                  5.06447600    1.58783900   -1.74958600
 C                  5.01954000   -1.52272700   -1.86629000
 C                  5.00089500   -2.90606500   -1.73176200
 C                  4.24025300   -3.52041500   -0.73692300
 C                  3.45064400   -2.75224000    0.11555200
 H                  2.88499300    3.13168400    1.08380800
 H                  4.32873700    4.59385400   -0.32886000
 H                  5.69031900    3.59650000   -2.14872300
 H                  5.69840200    1.16676000   -2.52310500
 H                  5.64236400   -1.06449100   -2.62790700
 H                  5.60473200   -3.51319600   -2.39854600
 H                  4.25644000   -4.59923000   -0.62039300
 H                  2.84815900   -3.20481400    0.89359600
 C                 -4.92418900   -0.67819400   -0.30828300
 C                 -4.89612100    0.78989600   -0.33387700
 C                 -3.65764000    1.40888300   -0.51176300
 I                 -2.07178100   -0.00134300   -0.58631900
 C                 -3.71218000   -1.34893000   -0.48269800
 C                 -3.58952400   -2.71950800   -0.60313700
 C                 -4.75229700   -3.47797700   -0.49160600
 C                 -5.98001600   -2.85463800   -0.27201600
 C                 -6.07130400   -1.47088700   -0.18908500
 C                 -6.01433500    1.62822600   -0.26572200
 C                 -5.86902000    3.00462100   -0.38410700
 C                 -4.61398000    3.57566800   -0.59129000
 C                 -3.48045600    2.77002400   -0.66359300
 H                 -2.63223500   -3.18644800   -0.79642500
 H                 -4.69273000   -4.55762300   -0.58371300
 H                 -6.88075700   -3.45301700   -0.18037700
 H                 -7.03934400   -1.00292200   -0.04146900
 H                 -7.00259600    1.19995400   -0.13464300
 H                 -6.74795300    3.63907400   -0.33115800
 H                 -4.51105500    4.64957000   -0.70803300
 H                 -2.50118300    3.19037800   -0.85177800
