2
OH-
 O                  0.00000000    0.00000000    0.10764600
 H                  0.00000000    0.00000000   -0.86116700

5
CH3I
 C                  0.00000000    0.00000000   -1.82118500
 H                  0.00000000    1.04197800   -2.15660400
 H                 -0.90238000   -0.52098900   -2.15660400
 H                  0.90238000   -0.52098900   -2.15660400
 I                  0.00000000    0.00000000    0.32824400

7
0HRC(Y=HO)
 C                  1.29891700    1.00617200   -0.08258100
 H                  1.23033700    1.54074700   -1.04137500
 H                  2.23589800    0.29219700   -0.01337500
 H                  1.23586500    1.72649100    0.74585000
 I                 -0.61133400   -0.10072300    0.04792900
 O                  3.67599300   -0.33101800   -0.01959900
 H                  3.80618600   -0.81282400    0.80817500

7
0HTS(Y=HO)
 C                  1.32325900    0.47343600   -0.03133100
 H                  1.45230500    0.99001800   -0.98553300
 H                  1.96953500   -0.41855300    0.04662300
 H                  1.43407100    1.14613300    0.82353000
 I                 -0.90380400   -0.04592100    0.00415000
 O                  3.86034400   -0.26050500   -0.08733600
 H                  4.22338500   -0.04037600    0.78211700

7
0XC(Y=HO)
 C                  2.28193900    0.10938100    0.00000000
 I                  0.00000000    0.00727100    0.00000000
 H                  2.60241800    1.16312300    0.00000000
 H                  2.67549700   -0.39115800    0.89853100
 H                  2.67549700   -0.39115800   -0.89853100
 O                 -2.38262500   -0.05304100    0.00000000
 H                 -2.58404600   -0.99814000    0.00000000

7
0FSTS(Y=HO)
 C                 -1.65165800    1.20339800    0.00002600
 H                 -2.21725400    1.07936000   -0.91971600
 H                 -0.92789500    2.01973500    0.00008800
 H                 -2.21738700    1.07935200    0.91968600
 I                  0.70967500   -0.05498500   -0.00000300
 O                 -2.56527000   -0.87471400   -0.00007700
 H                 -1.81815300   -1.48689400    0.00058700

7
0XTS(Y=HO)
 C                  1.37764700    1.46585400    0.00002700
 I                  0.24630600   -0.36162200   -0.00000900
 H                  2.00378000    1.50373900   -0.89930600
 H                  1.99905200    1.50669800    0.90256800
 H                  0.63965400    2.27688400   -0.00347500
 O                 -2.78092700    0.53634900    0.00025500
 H                 -3.71515900    0.79271700   -0.00149000

7
0PC(Y=HO)
 C                 -0.60628800   -3.01287400    0.00000000
 O                  0.73120100   -2.55650300    0.00000000
 H                 -0.58065800   -4.11510300    0.00000000
 H                 -1.16318700   -2.67225800    0.89316500
 H                 -1.16318700   -2.67225800   -0.89316500
 H                  0.69514800   -1.57517700    0.00000000
 I                  0.00000000    0.93517100    0.00000000

6
CH3OH
 C                  0.66757600   -0.02033400    0.00000300
 H                  1.08554700    0.99512600   -0.00114600
 H                  1.02978200   -0.54942400   -0.89905500
 H                  1.02994900   -0.54748200    0.90014200
 O                 -0.75058800    0.12243000    0.00000300
 H                 -1.14603200   -0.75565800    0.00001800

6
0HRC(Y=F)
 C                  1.14133700   -0.97024000   -0.00003700
 H                  2.03448200   -0.22887000   -0.00037800
 H                  1.09714900   -1.60010000   -0.89885700
 H                  1.09779100   -1.59890000    0.89967300
 I                 -0.78475900    0.09372000   -0.00000100
 F                  3.39053000    0.47579300   -0.00001600

6
0HTS(Y=F)
 C                 -1.32945400    0.38746000   -0.00001600
 H                 -1.91042900   -0.54199100    0.00089400
 H                 -1.49302700    0.96877000   -0.90926000
 H                 -1.49271000    0.97057300    0.90814400
 I                  0.88702600   -0.03696200    0.00000300
 F                 -3.79327600   -0.19590400    0.00001600

6
0PC(Y=F)
 C                  0.00101300   -2.60632300    0.00000000
 H                  1.04054000   -2.25779600    0.00000000
 H                 -0.51761300   -2.25520100    0.89979600
 H                 -0.51761300   -2.25520100   -0.89979600
 F                 -0.00126500   -4.02997200    0.00000000
 I                  0.00000000    1.10709200    0.00000000

6
0XC(Y=F)
 C                 -2.23387200   -0.00019200   -0.00001900
 H                 -2.60758700   -0.01497300    1.03525000
 H                 -2.60761700   -0.88940500   -0.53038600
 H                 -2.60775200    0.90370400   -0.50484100
 I                  0.00615900    0.00006900    0.00000400
 F                  2.32219700   -0.00020200   -0.00001400

6
0XTS(Y=F)
 C                  1.39835600    1.43554100   -0.00001000
 H                  2.02242700    1.46011800    0.90084000
 H                  0.68331500    2.26665500   -0.00062800
 H                  2.02365000    1.45981500   -0.90002700
 I                  0.22943600   -0.36181000   -0.00000200
 F                 -2.80885100    0.59734600    0.00000000

6
0FSTS(Y=F)
 C                 -1.78903500    1.03891400   -0.00000400
 H                 -2.35676600    0.93989200   -0.92271900
 H                 -1.08361200    1.87180300    0.00002200
 H                 -2.35688100    0.93997600    0.92265700
 I                  0.69466300   -0.03132500    0.00000100
 F                 -2.25396500   -0.92499000    0.00000400

2
IF-
 F                  0.00000000    0.00000000   -2.05042300
 I                  0.00000000    0.00000000    0.34818500

4
CH3
 C                  0.00000000    0.00000000    0.00002400
 H                  0.00000000    1.08943800   -0.00004800
 H                 -0.94348100   -0.54471900   -0.00004800
 H                  0.94348100   -0.54471900   -0.00004800

5
CH3F
 C                  0.00000000    0.00000000   -0.64068300
 H                  0.00000000    1.04307100   -0.98981100
 H                 -0.90332600   -0.52153500   -0.98981100
 H                  0.90332600   -0.52153500   -0.98981100
 F                  0.00000000    0.00000000    0.75705900

6
0RC(Y=Cl)
 C                  0.82910600   -0.00060200   -0.00008600
 H                  1.13890700    0.39478000   -0.96762600
 H                  1.13836100   -1.03639500    0.14117400
 H                  1.13900300    0.63949300    0.82614000
 I                 -1.40334400    0.00006200    0.00000900
 Cl                 3.88155000    0.00014300    0.00002200

6
0invTS(Y=Cl)
 Cl                -3.67705500   -0.00006900   -0.00000500
 C                 -1.21199400    0.00026400   -0.00000600
 H                 -1.27583200    1.07494600   -0.10780000
 H                 -1.27578400   -0.63047600   -0.87674100
 H                 -1.27621200   -0.44372700    0.98458000
 I                  1.38886300   -0.00002200    0.00000200

6
0PC(Y=Cl)
 C                 -2.03880900   -0.00069200    0.00160400
 H                 -1.70413700    0.08312800   -1.03477900
 H                 -1.70668500   -0.94084300    0.44765000
 H                 -1.70580800    0.85508400    0.59315400
 Cl                -3.88631700    0.00026500   -0.00061000
 I                  1.57390300    0.00004300   -0.00010000

6
0XC(Y=Cl)
 C                 -2.59075300    0.00020700   -0.00016600
 H                 -2.95175100   -0.95114100   -0.41355500
 H                 -2.95180200    0.83433600   -0.61677800
 H                 -2.95070900    0.11762300    1.03085400
 I                 -0.38692500   -0.00006900    0.00002100
 Cl                 2.64151700    0.00009200   -0.00003800

6
0XTS(Y=Cl)
 C                 -1.76724000    1.53666100   -0.00000300
 H                 -0.99670300    2.31555900    0.00000800
 H                 -2.38693000    1.60265800    0.90104700
 H                 -2.38699800    1.60274500   -0.90100100
 I                 -0.74569900   -0.34951400   -0.00000100
 Cl                 3.28800600    0.22254700    0.00000000

6
0FSTS(Y=Cl)
 C                 -1.29315000    1.62823200    0.00425400
 H                 -2.21583600    1.69454200   -0.56123400
 H                 -0.40423800    2.06227800   -0.44080100
 H                 -1.36600900    1.63498600    1.08873900
 I                  1.08184400   -0.10630700   -0.00101500
 Cl                -2.68192600   -0.56040900   -0.00343600

5
CH3Cl
 C                  0.00000000    0.00000000   -1.14416900
 H                  0.00000000    1.04218300   -1.48173800
 H                 -0.90255700   -0.52109200   -1.48173800
 H                  0.90255700   -0.52109200   -1.48173800
 Cl                 0.00000000    0.00000000    0.66530800

2
ICl-
 Cl                 0.00000000    0.00000000   -2.24756600
 I                  0.00000000    0.00000000    0.72091700

6
0RC(Y=Br)
 C                 -0.03450300   -0.00043900    0.00186800
 H                 -0.35015400    0.29360100   -0.99998900
 H                 -0.34829900    0.72031600    0.75806400
 H                 -0.34791800   -1.01565200    0.24855200
 I                  2.18777600    0.00005000   -0.00019900
 Br                -3.27710700    0.00004900   -0.00020800

6
0invTS(Y=Br)
 C                 -0.52947900    0.00042000    0.00000500
 H                 -0.55979300   -0.48831600    0.96479300
 H                 -0.55987500   -0.59098200   -0.90550400
 H                 -0.55957400    1.08033400   -0.05925200
 I                  2.12783000   -0.00003400   -0.00000100
 Br                -3.08339700   -0.00005000   -0.00000100

6
0PC(Y=Br)
 C                  1.22721100   -0.00133800    0.00295100
 H                  0.90703500   -0.99682200    0.31550500
 H                  0.90633100    0.76625600    0.70935200
 H                  0.90328900    0.22579900   -1.01423900
 I                 -2.32591800    0.00008800   -0.00019300
 Br                 3.23410700    0.00023300   -0.00051700

6
0XC(Y=Br)
 C                 -3.15300200    0.00012500    0.00038400
 H                 -3.51015300   -1.00097800   -0.27423200
 H                 -3.51053700    0.73857200   -0.72904900
 H                 -3.51003800    0.26269900    1.00477500
 I                 -0.95388100   -0.00003500   -0.00012100
 Br                 2.28584000    0.00002300    0.00007500

6
0XTS(Y=Br)
 C                  2.43574500    1.55610000    0.00000700
 H                  1.65363100    2.32321900    0.00323700
 H                  3.05155900    1.63231500   -0.90277000
 H                  3.05663200    1.62977400    0.89951500
 I                  1.44629400   -0.34758100   -0.00000100
 Br                -2.82942500    0.09999700    0.00000000

6
0FSTS(Y=Br)
 C                  0.56231100    1.85286200   -0.00440200
 H                  0.56307500    1.86440300   -1.09141800
 H                  1.50389200    2.02642600    0.50408300
 H                 -0.34606400    2.15915500    0.50278600
 Br                 2.32935500   -0.27145500    0.00163400
 I                 -1.63438100   -0.14464600    0.00101500

5
CH3Br(Y=Br)
 C                  0.00000000    0.00000000   -1.53596200
 H                  0.00000000    1.04326100   -1.86722500
 H                 -0.90349000   -0.52163000   -1.86722500
 H                  0.90349000   -0.52163000   -1.86722500
 Br                 0.00000000    0.00000000    0.42335600

2
IBr-
 Br                 0.00000000    0.00000000   -1.88537800
 I                  0.00000000    0.00000000    1.24506100

6
0RC(Y=I)
 C                  0.60814500   -0.00465500   -0.00022100
 H                  0.28605400    0.97152800    0.36664600
 H                  0.29096900   -0.81188200    0.66245200
 H                  0.28926200   -0.17635000   -1.02987200
 I                  2.81956000    0.00051400    0.00002400
 I                 -2.90475100    0.00032800    0.00001600

6
0invTS(Y=I)
 I                 -2.71290000   -0.00004200    0.00005100
 C                 -0.00107800    0.00047600   -0.00055800
 H                  0.00103000    0.17747800   -1.06816400
 H                  0.00105400   -1.01260400    0.37984100
 H                  0.00109500    0.83668800    0.68628600
 I                  2.71296200   -0.00004200    0.00005100

6
0PC(Y=I)
 C                  0.60814500   -0.00465500   -0.00022100
 H                  0.28605400    0.97152800    0.36664600
 H                  0.29096900   -0.81188200    0.66245200
 H                  0.28926200   -0.17635000   -1.02987200
 I                  2.81956000    0.00051400    0.00002400
 I                 -2.90475100    0.00032800    0.00001600

6
0XC(Y=I)
 C                  3.63847700    0.00078200    0.00075500
 H                  3.99196400    0.21777000   -1.01497500
 H                  3.99223800   -0.98705100    0.32127600
 H                  3.99045500    0.77270000    0.69644100
 I                  1.44259300   -0.00024700   -0.00022300
 I                 -2.08043300    0.00009400    0.00008600

6
0XTS(Y=I)
 C                 -3.04925900    1.54920200    0.00000000
 H                 -3.66891900    1.61423300    0.90087800
 H                 -3.66771900    1.61492400   -0.90165100
 H                 -2.27853700    2.32759300    0.00079900
 I                 -2.03629500   -0.34278600   -0.00000100
 I                  2.56291200    0.06256100    0.00000000

6
0FSTS(Y=I)
 C                 -0.00018100    1.97033100   -0.00434500
 H                 -0.00015800    1.97804000   -1.09153300
 H                  0.92695600    2.20897100    0.50451000
 H                 -0.92723200    2.20927700    0.50454200
 I                  2.09481700   -0.17185400    0.00102400
 I                 -2.09478900   -0.17188700    0.00102400

2
I2-
 I                  0.00000000    0.00000000    1.66768100
 I                  0.00000000    0.00000000   -1.66768100

5
OH-(H2O)
 O                  1.23104600   -0.09648900   -0.05549600
 H                  0.10623500   -0.02921600   -0.06956100
 H                  1.47446800    0.65121800    0.50030800
 O                 -1.23602300    0.09190800   -0.06698700
 H                 -1.54088900   -0.58535400    0.54911600

10
1HRC(Y=HO)
 C                  0.68285200   -0.58962300    0.17308800
 I                 -1.41164600    0.01156600   -0.02008800
 O                  4.14107800   -0.85188200   -0.18271400
 O                  2.89307700    1.32900500    0.12970600
 H                  1.34086300    0.31295200    0.10310200
 H                  0.86480600   -1.29771500   -0.64192000
 H                  0.75696000   -1.08785900    1.14574400
 H                  4.77626200   -0.82027900    0.53960500
 H                  3.07119700    1.92451800   -0.60747300
 H                  3.63679500    0.07613300   -0.08883300

10
1RC(Y=HO)
 C                  0.76481100   -0.47244700    0.09447200
 I                 -1.41405300    0.05852100   -0.00930000
 O                  3.35143500   -1.16820800   -0.14583000
 O                  3.61835800    1.31563100    0.10595400
 H                  0.88300800   -1.00586600    1.03746800
 H                  1.31227600    0.47211200    0.06408200
 H                  0.96521900   -1.10661600   -0.76753500
 H                  3.80057900   -1.61713900    0.58036700
 H                  4.09186600    1.56191300   -0.69485800
 H                  3.54466600    0.24926100    0.02555500

10
1invTS(Y=HO)
 C                  0.82282800   -0.52111900    0.02054300
 I                 -1.46459600    0.08997200   -0.00210000
 O                  3.15186500   -1.17115200   -0.11913200
 O                  4.08677500    1.20336500    0.10789800
 H                  0.87803000   -1.08094800    0.94900800
 H                  1.31967800    0.44534100    0.01666900
 H                  0.90564800   -1.10680800   -0.88835000
 H                  3.37409800   -1.68608000    0.66654100
 H                  4.57131000    1.30057600   -0.71773200
 H                  3.72871100    0.22839000    0.05178100

10
1PC1(Y=HO)
 C                 -3.11481500   -1.23989700    0.06044800
 I                  1.39900800   -0.12471400   -0.00732100
 O                 -3.69185300    0.04366200   -0.12350900
 O                 -1.50183000    1.79973700    0.14101300
 H                 -2.95113300   -1.47029200    1.13090500
 H                 -2.14472400   -1.33936500   -0.45667800
 H                 -3.81561600   -1.98532800   -0.34875900
 H                 -2.97624900    0.69877300    0.00559000
 H                 -1.31718700    2.16391800   -0.73238800
 H                 -0.70418200    1.23431700    0.28662300

10 
1TS2(Y=HO)
 C                 -2.69409200   -1.42393000   -0.06741500
 I                  1.11882700   -0.21651700    0.00184500
 O                 -2.94103700   -0.03508300    0.09941400
 O                 -1.00161300    2.61307500    0.03688100
 H                 -2.34129300   -1.89621900    0.86734100
 H                 -1.93906200   -1.61840700   -0.84718000
 H                 -3.65085600   -1.88571900   -0.35910400
 H                 -2.09095200    0.40050100    0.26984300
 H                 -1.29380800    2.43363000   -0.86399700
 H                 -0.27610500    1.96126200    0.14944800

10
1PC2(Y=HO)
 C                 -2.62589000   -1.30293900   -0.43884000
 I                  1.15800700   -0.07576800   -0.00960700
 H                 -2.30399400   -2.35947500   -0.38566400
 H                 -2.20688900   -0.85924600   -1.35859500
 H                 -3.72517300   -1.27281200   -0.49559400
 O                 -2.23913700   -0.57718100    0.71769200
 H                 -1.25691300   -0.50808300    0.69420000
 O                 -1.88037600    2.25092500   -0.13044400
 H                 -2.22732900    1.41939500    0.23399100
 H                 -0.94262000    2.02363100   -0.24409200

10
1FSTS(Y=HO)
 C                 -0.96010000    1.50539200   -0.69931300
 H                 -1.78397400    0.94475800   -1.13621400
 H                 -0.13139500    1.72367800   -1.37064000
 H                 -1.22610500    2.30094800   -0.00936400
 I                  1.10452900   -0.16655500    0.00492900
 O                 -1.96908000    0.59570400    1.09765500
 O                 -3.38233100   -1.00069300   -0.42042200
 H                 -2.71271200   -1.63025100   -0.70818300
 H                 -1.25106400    0.10451100    1.51566600
 H                 -2.86290000   -0.40869000    0.22549500

10
1XC(Y=HO)
 I                 -0.49872400   -0.12015000   -0.00842700
 C                 -2.58348100    0.70095600    0.02854900
 H                 -2.73186500    1.29144500    0.94451000
 H                 -2.73866500    1.34450500   -0.84995900
 H                 -3.30667500   -0.12754800    0.00638900
 O                  3.56513100    0.92927200    0.00169700
 H                  2.91305800    0.14602200   -0.03569200
 H                  2.97089800    1.67795400    0.11574100
 O                  1.80276900   -1.01157100   -0.08232100
 H                  1.88331100   -1.51177700    0.73934500

10
1XTS(Y=HO)
 I                  0.65792500   -0.37636300   -0.00230200
 C                  1.48511600    1.60420100    0.01107000
 H                  2.05391300    1.76801900   -0.91181300
 H                  0.62031300    2.27674900    0.06635900
 H                  2.13362300    1.72313100    0.88696700
 O                 -2.44818200    1.47884500    0.09587300
 H                 -2.50028200    0.38054100    0.05872600
 H                 -2.82249900    1.72788100   -0.75569100
 O                 -2.54458100   -1.00942600   -0.05994800
 H                 -3.32369600   -1.30962800    0.42361100

3
H2O
 O                  0.00000000    0.00000000    0.11812500
 H                  0.00000000    0.76148700   -0.47249800
 H                  0.00000000   -0.76148700   -0.47249800

4
I-(H2O)
 O                  3.04545300   -0.08020000   -0.00000600
 H                  2.99737200    0.88216900    0.00001200
 H                  2.09217300   -0.31115700    0.00004700
 I                 -0.55572000    0.00133200    0.00000000

9
CH3OH(H2O)
 C                 -1.65767500   -0.38564300   -0.00041700
 O                 -0.72782700    0.68632700    0.00080400
 H                 -1.55640900   -1.02556100   -0.89620500
 H                 -2.66417000    0.05565100   -0.00481800
 H                 -1.56274300   -1.02205300    0.89859000
 H                  0.16903000    0.31731300    0.00254700
 O                  2.04873800   -0.22664300   -0.00052700
 H                  2.49333700    0.16050000   -0.76362900
 H                  2.49971800    0.15053600    0.76380200

4
F-(H2O)
 O                 -1.20883800   -0.10646700   -0.00009200
 H                 -0.15116700   -0.09129800    0.00120500
 H                 -1.42085100    0.83198700    0.00004600
 F                  1.24919100    0.01233800   -0.00005700

9
1HRC(Y=F)
 C                  0.64556300    0.57686600    0.41651600
 H                  1.33672900   -0.28545300    0.24329900
 H                  0.62502900    0.89460100    1.46485200
 H                  0.86991200    1.42277600   -0.24194600
 I                 -1.40508300   -0.00820200   -0.05252000
 F                  2.78485000   -1.26317100    0.08805300
 O                  4.30590500    0.71915000   -0.11645600
 H                  4.55539900    0.66125700   -1.04362500
 H                  3.69804200   -0.10433900    0.00106900

9
1HTS(Y=F)
 C                 -0.74039400    0.28657900    0.30804000
 H                 -1.11074100    0.99897200   -0.43166800
 H                 -0.82593900    0.68749200    1.32052200
 H                 -1.23763800   -0.68153500    0.20502200
 I                  1.40908200   -0.04897600   -0.03144200
 F                 -3.29067600    1.22942400   -0.12143800
 O                 -3.72144300   -1.20164600    0.07330000
 H                 -4.10865300   -1.40898300   -0.78242900
 H                 -3.56835100   -0.17135200    0.01330400

9
1RC(Y=F)
 C                 -0.75795500    0.43439500    0.02252300
 H                 -0.95499800    1.00105500   -0.88680900
 H                 -0.92456400    1.03382800    0.91711400
 H                 -1.29698200   -0.51492400    0.04838600
 I                  1.40818400   -0.06471600   -0.00319500
 F                 -3.26847500    1.19876900   -0.01698400
 O                 -3.72635500   -1.23403100    0.09932200
 H                 -4.11508900   -1.40773600   -0.76324300
 H                 -3.56726700   -0.20530400    0.07705000

9
1invTS(Y=F)
 C                  0.92046300    0.51592600   -0.00186000
 H                  0.87159500    1.17856700   -0.85596700
 H                  1.30356900   -0.48763900   -0.14154000
 H                  0.92756700    0.94572500    0.99102700
 I                 -1.49590100   -0.10093600    0.00017300
 F                  2.94262800    1.08302300    0.01288200
 O                  4.46157100   -0.97871100   -0.10495600
 H                  4.60046700   -1.14601000    0.83199700
 H                  3.88054900   -0.15412300   -0.09980200

9
1PC1(Y=F)
 O                  1.56998800    2.25494500    0.08995800
 H                  0.72280800    1.76787100    0.08101800
 H                  2.21923400    1.56237500   -0.08470800
 C                  2.52795600   -1.30233500    0.17609000
 H                  1.50846600   -0.92693200   -0.00086500
 H                  2.68482600   -1.50339300    1.24543800
 H                  2.72788300   -2.20332300   -0.42211900
 F                  3.46325800   -0.31377200   -0.21539900
 I                 -1.29736200   -0.11506000   -0.01238400

9
1TS2(Y=F)
 O                  1.48556300    2.23220800    0.14711700
 H                  0.65149300    1.71878900    0.15975200
 H                  2.06109400    1.68714500   -0.40180900
 C                  2.59008200   -1.03825300    0.40589600
 H                  1.61964300   -0.99765600   -0.10785300
 H                  2.54800300   -0.43355800    1.32147900
 H                  2.88116100   -2.07524400    0.62962500
 F                  3.58567000   -0.48560100   -0.43505600
 I                 -1.31051700   -0.13504200   -0.02449100

9
1PC2(Y=F)
 C                 -2.60522600   -0.50713100   -0.01342800
 H                 -2.42007700    0.57312700   -0.06892500
 H                 -2.19277900   -1.01567900   -0.89366800
 H                 -2.16830900   -0.92788700    0.90064500
 F                 -4.00907800   -0.72606500    0.01613800
 I                  1.23244000   -0.28711800    0.00185100
 O                 -0.75526800    2.68179600   -0.08547700
 H                 -0.20377800    1.89029500   -0.26874900
 H                 -0.57919600    2.82037400    0.85171900

9
1FSTS(Y=F)
 C                  1.02712000    1.64326900    0.67798400
 H                  1.73302800    1.05092400    1.25622200
 H                  0.10166000    1.89777200    1.19053700
 H                  1.43974900    2.43438800    0.05733200
 I                 -0.99294800   -0.15180600   -0.02348800
 F                  1.87693600    0.72245400   -0.92459400
 O                  2.74121600   -1.41098000    0.33730300
 H                  1.87247500   -1.79753000    0.50010300
 H                  2.49445800   -0.61369800   -0.20433500

9
1XC(Y=F)
 I                  0.50509500   -0.11113500    0.00000500
 C                  2.57196000    0.66003000   -0.00000600
 H                  2.73350500    1.28548400   -0.88951600
 H                  2.74199800    1.26282500    0.90345700
 H                  3.28048300   -0.18042100   -0.01399400
 O                 -3.63530000    0.80952300    0.00003300
 H                 -2.94034200    0.07910500    0.00002200
 H                 -3.09034500    1.60258300   -0.00022300
 F                 -1.76051900   -0.95508500   -0.00002600

9
1XTS1(Y=F)
 C                  1.49284100    1.59806700    0.00005400
 H                  2.10345400    1.73068300   -0.90059600
 H                  2.10346500    1.73061500    0.90070700
 H                  0.63784400    2.28464200    0.00008500
 I                  0.64524800   -0.37283100   -0.00001500
 O                 -2.37961700    1.44026600    0.00002700
 H                 -3.30307000    1.70930800   -0.00055300
 H                 -2.44753300    0.38851500    0.00007700
 F                 -2.57915800   -1.02158100    0.00005900

9
1XTS2(Y=F)
 I                 -0.99334200   -0.33089500    0.00527100
 C                 -1.74386500    1.67724400    0.00941500
 H                 -2.32598600    1.83712700    0.92383300
 H                 -0.87229900    2.34071600   -0.01766800
 H                 -2.37123700    1.82345900   -0.87692600
 O                  4.79178800    0.38525500   -0.02782700
 H                  3.76509700    0.16305300   -0.08181100
 H                  5.07144200   -0.14135700    0.72712700
 F                  2.38988500   -0.18123000   -0.08753500

4
Cl-(H2O)
 O                 -1.99794800   -0.09335000    0.00008300
 H                 -1.01161900   -0.20495500   -0.00079700
 H                 -2.07174800    0.86645700   -0.00011800
 Cl                 1.12158500    0.00501800    0.00001500

9
1RC(Y=Cl)
 C                  0.38042900   -0.27172800    0.04305600
 H                  0.66047800   -0.81577100   -0.86064300
 H                  0.61347700   -0.85034000    0.93884300
 H                  0.82574900    0.72623300    0.07350800
 I                 -1.79957400   -0.00690500   -0.00535800
 Cl                 3.55504000   -0.99403800   -0.01316500
 O                  3.00942300    2.06195800    0.09311000
 H                  3.26785600    2.24488200   -0.81618200
 H                  3.21621200    1.09427600    0.16902000

9
1invTS(Y=Cl)
 C                 -0.74267900   -0.55648600    0.00006100
 H                 -0.88397500   -0.03563600    0.93767100
 H                 -0.48546000   -1.60713500    0.00167400
 H                 -0.88322700   -0.03834600   -0.93915900
 I                  1.84683100    0.10883900    0.00000400
 Cl                -3.05110000   -1.14683800   -0.00005700
 O                 -4.03718900    1.93247400    0.00026700
 H                 -3.15462400    2.31757000   -0.00231300
 H                 -3.85245600    0.97043300    0.00040100

9
1PC(Y=Cl)
 C                  2.14169900   -0.24463700   -0.04114200
 H                  1.73552100   -0.71248600    0.85916100
 H                  1.79051000   -0.76312300   -0.93698700
 H                  1.90436200    0.82287200   -0.07826100
 Cl                 3.97251000   -0.41169900    0.01798600
 I                 -1.63813300   -0.33327700    0.00355100
 O                  0.17189800    2.74456300   -0.08491600
 H                 -0.01852900    2.89624800    0.84745000
 H                 -0.34888200    1.93039500   -0.25913900

9
1FSTS(Y=Cl)
 C                 -1.02484700   -0.91786800    1.55522600
 H                 -1.25502700    0.11734600    1.79958100
 H                 -0.05782900   -1.30859300    1.85401000
 H                 -1.84838700   -1.61921900    1.48263600
 I                  1.26277800   -0.03337700   -0.11474800
 Cl                -2.43517700   -0.71115400   -0.62887300
 O                 -1.67332800    2.31928300    0.27882100
 H                 -0.73637900    2.10860600    0.14957500
 H                 -2.09587400    1.51337400   -0.07525800

9
1XC(Y=Cl)
 I                 -0.70609800   -0.13748100    0.00006700
 C                 -2.77890400    0.57167000   -0.00020400
 H                 -2.95909200    1.15376200    0.91274800
 H                 -2.94224100    1.20196300   -0.88384800
 H                 -3.45313800   -0.29404100   -0.02977400
 O                  2.64694700    2.08947400   -0.00000600
 H                  2.69874200    1.10682300   -0.00001100
 H                  1.69176500    2.22165300    0.00009800
 Cl                 2.22852900   -1.07349800   -0.00008700

9
1XTS(Y=Cl)
 I                 -0.89156600   -0.44174900   -0.00007200
 C                 -2.16254600    1.28912000    0.00040200
 H                 -1.49214900    2.15647900    0.00195700
 H                 -2.78539100    1.27669800   -0.90119100
 H                 -2.78747300    1.27477900    0.90053000
 O                  1.61848200    2.22194500   -0.00046900
 H                  1.92107700    1.27683900   -0.00004200
 H                  2.46018000    2.68889800    0.00133400
 Cl                 2.93906900   -0.63360400    0.00015300

4
Br-(H2O)
 O                 -2.60587200   -0.08834100    0.00001200
 H                 -1.63196200   -0.24683500   -0.00010300
 H                 -2.63189600    0.87438300   -0.00002000
 Br                 0.71745200    0.00226200    0.00000100

9
1RC(Y=Br)
 C                 -0.25767500   -0.11511400    0.05195900
 H                  0.08097700   -0.63491400   -0.84638000
 H                  0.03086900   -0.65925500    0.95358400
 H                  0.08435100    0.92326600    0.07539300
 I                 -2.44923600   -0.07492300   -0.00631800
 Br                 3.14309000   -0.56450700   -0.00709300
 O                  2.05765600    2.55260300    0.08950700
 H                  2.27649000    2.73031400   -0.83142200
 H                  2.41348000    1.63913200    0.20410500

9
1invTS(Y=Br)
 C                 -0.33634200   -0.36917100   -0.00002300
 H                 -0.38848500    0.16407300    0.94002600
 H                 -0.19510200   -1.44187900   -0.00037000
 H                 -0.38849900    0.16468300   -0.93972600
 I                  2.35296700   -0.01757500    0.00000000
 Br                -2.81287000   -0.64238600    0.00000700
 O                 -2.39492500    2.77372500   -0.00006100
 H                 -1.43309000    2.71476000    0.00063000
 H                 -2.67418400    1.83855300   -0.00014900

9
1PC(Y=Br)
 C                  1.39939300   -0.11929200   -0.04745700
 H                  1.03007400   -0.60432600    0.85857100
 H                  1.08056000   -0.65997300   -0.94123700
 H                  1.11901500    0.93695800   -0.08769100
 Br                 3.39063900   -0.20112500    0.00934400
 I                 -2.32240600   -0.36114500    0.00408300
 O                 -0.65331200    2.79107200   -0.08534000
 H                 -0.84108500    2.93777500    0.84835700
 H                 -1.14330700    1.95678500   -0.25397200

9
1FSTS(Y=Br)
 C                 -0.47245700   -0.77720600    1.77442000
 H                 -1.44818200   -0.39950300    2.05719200
 H                  0.39611400   -0.28117500    2.19308300
 H                 -0.38541400   -1.83077800    1.52089700
 I                  1.69796000   -0.12953500   -0.16038600
 Br                -2.24305800   -0.34378500   -0.30847200
 O                 -0.74414200    2.72300400    0.32415700
 H                 -1.36621200    2.00667200    0.10716300
 H                  0.10671900    2.28182400    0.17888400

9
1XC(Y=Br)
 I                  1.12526000   -0.14847200   -0.00000100
 C                  3.28681000    0.19524100    0.00000300
 H                  3.55612000    0.76726300   -0.89677900
 H                  3.55743300    0.75900400    0.90160700
 H                  3.79998500   -0.77463900   -0.00483600
 O                 -1.62519800    2.76265400   -0.00001000
 H                 -1.99156300    1.85355600   -0.00006000
 H                 -0.67847900    2.57701900    0.00013300
 Br                -2.13147300   -0.58816700    0.00000200

9
1XTS(Y=Br)
 I                 -1.38521800   -0.47457300    0.00000000
 C                 -2.86427900    1.08385300    0.00000200
 H                 -3.48096600    0.99082900    0.90101200
 H                 -2.30979400    2.02939000    0.00000200
 H                 -3.48096600    0.99083000   -0.90100800
 O                  0.75753600    2.51708400   -0.00001600
 H                  1.14847300    1.61205900   -0.00003700
 H                  1.55064100    3.06309600    0.00012400
 Br                 2.60327300   -0.29067400    0.00000000

4
I-(H2O)
 O                 -3.04462900   -0.08020600    0.00001400
 H                 -2.09127400   -0.31107100   -0.00011300
 H                 -2.99640100    0.88216300   -0.00003000
 I                  0.55556100    0.00133100    0.00000100

9
1RC(Y=I)
 C                 -0.81777500   -0.08061500    0.04359800
 H                 -0.46162400   -0.57135400   -0.86493100
 H                 -0.50191300   -0.62774300    0.93476600
 H                 -0.51746600    0.97049400    0.08310700
 I                 -3.00526300   -0.12936000   -0.00544100
 I                  2.87638200   -0.37320700   -0.00405500
 O                  1.25545300    2.80463000    0.08559500
 H                  1.43814100    2.94602600   -0.84995500
 H                  1.73658000    1.96525700    0.25392500

9
1invTS(Y=I)
 C                  0.03982700   -0.33682800   -0.00009600
 H                  0.04648900    0.19579700    0.94162000
 H                  0.09737300   -1.41794800   -0.00075300
 H                  0.04643900    0.19693100   -0.94117000
 I                  2.77174000   -0.16048800    0.00000600
 I                 -2.63360700   -0.33096600    0.00001000
 O                 -0.79981500    3.02603100   -0.00004800
 H                  0.06912200    2.60602000    0.00049800
 H                 -1.42094400    2.27899700   -0.00008800

9
1PC(Y=I)
 C                 -0.81777500   -0.08061500    0.04359800
 H                 -0.46162400   -0.57135400   -0.86493100
 H                 -0.50191300   -0.62774300    0.93476600
 H                 -0.51746600    0.97049400    0.08310700
 I                 -3.00526300   -0.12936000   -0.00544100
 I                  2.87638200   -0.37320700   -0.00405500
 O                  1.25545300    2.80463000    0.08559500
 H                  1.43814100    2.94602600   -0.84995500
 H                  1.73658000    1.96525700    0.25392500

9
1FSTS1(Y=I)
 C                  0.00013100   -0.46009500    1.96460300
 H                 -0.92595100    0.02740300    2.24707700
 H                  0.92617600    0.02752800    2.24697500
 H                  0.00019200   -1.54288900    1.86622900
 I                  2.08338400   -0.22225200   -0.18381500
 I                 -2.08339500   -0.22227100   -0.18379600
 O                 -0.00002800    2.90033100    0.16185100
 H                 -0.75176600    2.30295300    0.02050100
 H                  0.75139900    2.30263900    0.02014700

9
1FSTS2(Y=I)
 C                  0.05077700    1.78780700   -0.06894000
 H                 -0.04859800    1.85161000    1.01161500
 H                 -0.77554900    2.14563100   -0.67335000
 H                  1.04549300    1.84883800   -0.49546300
 I                 -2.41836400    0.08010500    0.00850500
 I                  1.65008500   -0.73942200   -0.00498200
 O                  4.08220800    1.90733500   -0.03944200
 H                  3.55149700    1.10501300   -0.21414900
 H                  3.98358900    2.00721600    0.91384800

9
1XC(Y=I)
 I                  1.52023100   -0.19934600    0.00000800
 C                  3.70222600   -0.03744600   -0.00005400
 H                  4.01112200    0.55958200   -0.86673300
 H                  4.01928900    0.45042300    0.92970900
 H                  4.12892300   -1.04593800   -0.06333600
 O                 -0.74099400    3.08242100   -0.00013000
 H                 -1.34133400    2.31265800   -0.00081000
 H                  0.11925400    2.64393400    0.00196900
 I                 -2.03386600   -0.35452900    0.00000200

9
1XTS(Y=I)
 I                 -1.83172700   -0.49702600    0.00000100
 C                 -3.41815700    0.95387400   -0.00000900
 H                 -4.02588500    0.81547800    0.90110900
 H                 -2.93493800    1.93761900    0.00001500
 H                 -4.02584700    0.81550400   -0.90115600
 O                  0.10208600    2.67752600    0.00001000
 H                  0.50773600    1.78523200    0.00002600
 H                  0.88531000    3.23840800   -0.00005000
 I                  2.38429000   -0.17723200   -0.00000100

8
OH-(H2O)2
 O                 -0.00258800    0.74690500   -0.06264600
 O                  2.33369800   -0.33672700   -0.05341100
 O                 -2.27816600   -0.43741600    0.09455300
 H                  0.00054700    1.48218400    0.56022600
 H                  1.40617200    0.12668000   -0.07133300
 H                  2.13619800   -1.16242900    0.39962200
 H                 -1.34944400    0.02851300    0.07130200
 H                 -2.61702800   -0.25704100   -0.78779000

13
2HRC(Y=HO)
 C                  0.09940000    0.73157600   -0.43981800
 I                 -1.84280500   -0.14414400    0.02194400
 O                  3.05064700    2.26128700   -0.12176600
 O                  2.72569300   -0.13877600    0.80454400
 H                  0.87893900    0.21812500    0.15582900
 H                  0.03012200    1.79299000   -0.18479700
 H                  0.24527500    0.59450100   -1.51597200
 H                  3.79332800    2.13808000   -0.72128400
 H                  2.93742000    1.32629200    0.28809400
 H                  2.90520800   -0.18423200    1.74974500
 O                  4.12837400   -1.97250700   -0.40120200
 H                  3.43599500   -2.59786300   -0.63637400
 H                  3.60825000   -1.23774600    0.08804800

13
2HTS(Y=HO)
 C                  0.12483700    0.38383400    0.50191700
 I                 -1.91895300   -0.15574800   -0.06888900
 O                  2.66731100    2.23949800   -0.45223500
 O                  3.05845100    0.01435500    0.78244400
 H                  0.75649100   -0.50498700    0.43986900
 H                  0.06576000    0.75409400    1.52879600
 H                  0.47007200    1.15809600   -0.18919700
 H                  3.26990800    2.16858100   -1.19911700
 H                  2.84947800    1.36658800    0.07184400
 H                  3.46466500    0.16590700    1.64295200
 O                  4.54486100   -1.71577500   -0.46998400
 H                  3.92805600   -2.44808300   -0.56471600
 H                  3.98609300   -1.01316300    0.02739100

13
2RC(Y=HO)
 C                  0.39315400    0.00003400    0.34967500
 H                  0.80029100    0.90951700   -0.10112500
 H                  0.80047800   -0.90916400   -0.10152900
 H                  0.52339800   -0.00014500    1.43370600
 I                 -1.76648800   -0.00011100   -0.02108600
 O                  3.33448400    0.00019900    0.62599700
 H                  4.04434700    0.00047600    1.27596000
 H                  3.08374200    1.40079900    0.05491900
 O                  2.85913800    2.31144000   -0.38065600
 H                  3.24723600    2.23212400   -1.25753700
 H                  3.08460100   -1.40030500    0.05493500
 O                  2.86039800   -2.31110800   -0.38063700
 H                  3.24868400   -2.23186600   -1.25743700

13
2invTS(Y=HO)
 C                  0.37788200   -0.07732600    0.40103100
 H                  0.45016600    0.92400200    0.80509400
 H                  0.71631200   -0.25437900   -0.61218700
 H                  0.34542300   -0.91933800    1.08043000
 I                 -2.05617000   -0.00935100   -0.08201900
 O                  2.57526200   -0.12337400    0.79046600
 H                  2.66316300   -0.14705800    1.75054800
 H                  3.44531700    1.13452300    0.18321100
 O                  3.97972500    1.86548700   -0.26189500
 H                  3.42414800    2.12527800   -1.00344700
 H                  3.63673500   -1.20796500    0.04303200
 O                  4.33788400   -1.70604500   -0.46741300
 H                  4.88548400   -0.98404300   -0.79515000

13
2PC1(Y=HO)
 C                 -1.96326000   -2.16636700   -0.55357600
 O                 -3.40343700    1.05689300    0.18256500
 H                 -1.77813800   -1.57340500   -1.46601900
 H                 -1.27144300   -3.02765400   -0.55178400
 H                 -2.99769500   -2.54089300   -0.57797700
 H                 -2.66224000    1.62839200   -0.08331600
 H                 -2.95373500    0.22499700    0.41489700
 O                 -0.92762800    2.59955400   -0.35071700
 H                 -0.28506100    1.86438700   -0.45481100
 H                 -0.74747000    2.88928800    0.55105200
 I                  1.40828300   -0.06881100    0.02338900
 O                 -1.82484700   -1.38278700    0.62279800
 H                 -0.91637500   -1.00923100    0.61262900

13
2TS2(Y=HO)
 C                  1.76509900   -2.23359700    0.13070500
 O                  4.09115200    1.05401700    0.42394000
 H                  1.72310800   -2.06926800    1.22200500
 H                  0.74340000   -2.43933600   -0.22557000
 H                  2.41082900   -3.10102500   -0.07390800
 H                  3.25013400    1.53256400    0.34642100
 H                  3.81756200    0.16329000    0.15161200
 O                  1.29649600    1.81191600   -0.24141900
 H                  0.43426000    1.42102900    0.03986800
 H                  1.12022500    2.05996200   -1.15584200
 I                 -1.65295400    0.04237400    0.04393600
 O                  2.33828300   -1.11968200   -0.54776800
 H                  1.70898200   -0.38148200   -0.49545000

13
2PC2(Y=HO)
 C                  3.55025900   -1.09431900   -0.80548300
 O                  3.96047400   -0.41204700    0.36476700
 O                  1.64985900    0.93165800    1.17378700
 I                 -1.56126400   -0.39642900    0.01233000
 H                  3.28996700   -0.39901100   -1.62662900
 H                  4.39143000   -1.72206200   -1.14001200
 H                  2.67603100   -1.74680600   -0.62646500
 H                  3.18163600    0.08350400    0.69624400
 H                  1.38702900    1.61947400    0.53580100
 H                  0.87504500    0.33890600    1.13597900
 O                  0.18258400    2.55524300   -0.76422500
 H                 -0.31615300    1.70574900   -0.78754500
 H                 -0.38288900    3.09804800   -0.20257200

13
2XC1(Y=HO)
 C                 -3.02186600    0.01619100   -0.42631800
 I                 -0.86938500    0.08040200    0.07175700
 O                  3.50846000    1.71016400   -0.40373900
 O                  1.62540000    0.12761000    0.62136000
 H                 -3.19308900    0.54743700   -1.37286700
 H                 -3.59750300    0.50064300    0.37457300
 H                 -3.34463400   -1.02919300   -0.52858500
 H                  4.02935700    1.02084700   -0.82852200
 H                  2.75566400    1.17988800    0.00173200
 H                  1.66744300    0.16538300    1.58419700
 O                  2.59340500   -2.19819000   -0.21221500
 H                  1.81538000   -2.54672900   -0.65935900
 H                  2.25787600   -1.31338400    0.14037600

13 
2XC2(Y=HO)
 C                 -2.69427000    0.97870100    0.08771300
 I                 -0.82834300   -0.22120600   -0.00122500
 O                  1.29444000   -1.56457100   -0.06468500
 H                 -2.61860800    1.70854100    0.90596900
 H                 -3.55027600    0.31300000    0.26763400
 H                 -2.83506700    1.50924700   -0.86435100
 H                  1.25841400   -2.05829100   -0.89256900
 O                  3.50015900   -0.33507400    0.10919600
 H                  3.73560500   -0.48637300    1.03008100
 H                  2.59467300   -0.85792300    0.00447500
 O                  2.35570800    2.20731000   -0.13322900
 H                  1.43701800    1.90752200   -0.14188900
 H                  2.84357600    1.35467300   -0.06093400

13
2XTS(Y=HO)
 C                 -2.10604100    1.05980700   -0.87838200
 I                 -0.92623700   -0.38568200    0.18129400
 O                  1.66817800    2.31775900    0.01394900
 O                  2.29396800    0.00677000    1.00839700
 H                 -1.47432900    1.95068400   -0.97441300
 H                 -3.01042500    1.28064200   -0.30005800
 H                 -2.36892600    0.65691700   -1.86312400
 H                  2.17180400    2.25679200   -0.80453100
 H                  1.90740300    1.42256400    0.46954100
 H                  2.99270800    0.07181400    1.66880500
 O                  3.09320300   -1.24243500   -1.12086000
 H                  2.23310200   -1.46229400   -1.49369500
 H                  2.83265400   -0.75157800   -0.25268800

13
2FSTS(Y=HO)
 C                 -0.88806200    0.44348500    1.42381200
 I                  1.45608900    0.20102700   -0.10511100
 O                 -3.94258900    1.40529700   -0.29312900
 O                 -1.82381600   -0.14914400   -0.52097600
 H                 -1.63733700    1.19788000    1.19988500
 H                 -0.03530300    0.78751100    2.00325700
 H                 -1.24408900   -0.55835800    1.65234900
 H                 -4.63896000    0.75356600   -0.16536100
 H                 -3.12677200    0.83595700   -0.45396500
 H                 -1.14236100    0.11538300   -1.15063900
 O                 -1.46663600   -2.74150900    0.07456600
 H                 -0.50272600   -2.76225000    0.07227300
 H                 -1.65247500   -1.80220600   -0.21346700

9
CH3OH(H2O)
 C                 -1.48849300   -0.48886300    0.00023400
 H                 -1.22358500   -1.12721200    0.85214000
 H                 -1.29226500   -1.04366800   -0.93161500
 H                 -2.55933600   -0.23646600    0.06279300
 O                 -0.67084400    0.68293400    0.10071500
 H                 -0.87211700    1.26443200   -0.64070300
 O                  2.05886300   -0.21162600   -0.10134400
 H                  1.17544000    0.16851600    0.04582400
 H                  2.59867000    0.13711400    0.61519200

7
F-(H2O)2
 O                 -2.05917200   -0.46153800    0.06928000
 O                  2.06489900   -0.45661200   -0.06053800
 H                 -1.25283600    0.16222600    0.07530100
 H                 -1.85716100   -1.04272900   -0.67024100
 H                  1.25995700    0.16816100   -0.06640100
 H                  1.80491900   -1.11066200    0.59535500
 F                 -0.00007800    1.01868900   -0.00043900

12
2HRC1(Y=F)
 C                 -0.36763800   -0.02063000    0.20024600
 H                 -0.74542200    0.91860600   -0.21236000
 H                 -0.73843000   -0.88820100   -0.35143200
 H                 -0.59135600   -0.10172000    1.26525000
 I                  1.80746400   -0.00267700   -0.02305400
 H                 -3.14963400    1.22923100    0.17388800
 F                 -3.10895100    0.00080300    1.12918400
 H                 -3.11794300   -1.10415700    0.10523800
 O                 -3.13544600    1.94638800   -0.53757900
 O                 -3.11102100   -1.82286600   -0.61769800
 H                 -3.31162900    1.43723800   -1.33574600
 H                 -3.98302800   -2.22073400   -0.54489800

12
2HRC2(Y=F)
 C                  0.04934600    0.87587200   -0.15825800
 I                 -1.86107300   -0.15767100   -0.01110200
 O                  3.15403700    2.11204800   -0.16512700
 H                  0.84287000    0.23817100    0.27014300
 H                 -0.06363700    1.81196200    0.39673400
 H                  0.21309300    1.07036800   -1.22228100
 H                  3.90204300    1.91450000   -0.73722200
 H                  2.95960200    1.21458200    0.25497800
 O                  4.27229500   -1.83578200   -0.32381200
 H                  3.66434300   -2.32180300   -0.88891700
 H                  3.65972900   -1.19154600    0.15365900
 F                  2.63911900   -0.20500500    0.80248600

12
2RC3(Y=F)
 C                  0.39332000   -0.00000800    0.26854000
 H                  0.78367600    0.90798000   -0.19916100
 H                  0.78368200   -0.90795300   -0.19924100
 H                  0.57043700   -0.00005500    1.34591900
 I                 -1.77503800   -0.00000300   -0.02034600
 H                  3.09192300    1.33727800    0.10460100
 O                  2.93364400    2.20239400   -0.40521900
 H                  3.44283200    2.07513400   -1.21116200
 H                  3.09192900   -1.33725000    0.10459300
 O                  2.93366300   -2.20236900   -0.40522800
 H                  3.44309200   -2.07522500   -1.21103800
 F                  3.28567100    0.00000900    0.80179500

12
2RC4(Y=F)
 C                  0.37191900   -0.88756000   -0.04512000
 O                  3.70303400    0.27424800   -0.02856700
 H                  0.89345600   -0.55577600    0.85244700
 H                  0.85520800   -0.52237900   -0.95166400
 H                  0.23658800   -1.96860700   -0.06025200
 H                  4.26413300    0.29362500    0.75204000
 H                  3.31510600   -0.72510900   -0.04059700
 O                  2.06358300    2.45757200   -0.04351700
 H                  1.17306600    2.09614200    0.02073900
 H                  2.64994900    1.65623000   -0.04824700
 I                 -1.63975000    0.01717600    0.00910200
 F                  2.79497800   -1.96818600   -0.01772100

12
2invTS1(Y=F)
 C                  0.43575600    0.11449500    0.06341400
 H                  0.48175200    0.43220200   -0.96931200
 H                  0.50468400   -0.93656100    0.30985700
 H                  0.41583700    0.85236700    0.85404500
 I                 -2.16992700    0.00068800   -0.01333700
 H                  3.86803500    1.22014700   -0.02584600
 O                  4.81763800    1.46091600   -0.08041000
 H                  5.22656900    0.59267200    0.02946500
 H                  3.50045200   -1.02733300    0.13183300
 O                  4.24324500   -1.68317500    0.06242900
 H                  4.25369400   -1.89959300   -0.87523400
 F                  2.40594600    0.20230500    0.11282700   

12
2invTS2(Y=F)
 C                  0.67614200   -1.05430300   -0.01645600
 O                  1.92082400    2.41615700   -0.03297200
 H                  0.29939600   -2.06784000    0.00909500
 H                  0.95183500   -0.61485600   -0.96594400
 H                  0.98207900   -0.57830100    0.90539800
 H                  2.55282800    1.66679300   -0.06978600
 H                  1.04847200    2.00219200   -0.03079300
 O                  3.81117600    0.29149100   -0.04256200
 H                  3.34189500   -0.60907200   -0.06057200
 H                  4.23621800    0.31111700    0.82020600
 F                  2.53705700   -1.88743800   -0.02690500
 I                 -1.62564300    0.02908600    0.00636900

12
2PC1(Y=F)
 C                  2.43809700   -1.14969000   -0.83623200
 O                  1.27523100    2.15074600   -1.17168800
 H                  1.39419200   -1.36885300   -0.57297200
 H                  2.86969000   -1.93387500   -1.47500400
 H                  2.50222200   -0.16098500   -1.30922500
 H                  1.50330900    2.03812500   -0.23254200
 H                  0.43561300    1.66178800   -1.21651300
 O                  1.49064700    1.15471100    1.62118200
 H                  2.07017100    0.39664800    1.46556300
 H                  0.60519700    0.80905600    1.38064100
 I                 -1.45195100   -0.20704600    0.00266100
 F                  3.20193200   -1.11266200    0.36005200

12
2PC2(Y=F)
 C                  1.74638600    1.52077600    0.00450000
 O                  3.83323000   -1.28533400   -0.06769700
 H                  1.47444300    0.89814200    0.86363200
 H                  1.23172500    2.48836300    0.04726300
 H                  1.51427600    0.99803600   -0.93017500
 H                  2.89193100   -1.54596700   -0.09044200
 H                  3.80751500   -0.32130600   -0.02232500
 O                  1.07353000   -2.10524000   -0.01525700
 H                  0.32403900   -1.48844900   -0.18589800
 H                  0.86158700   -2.43641900    0.86447800
 F                  3.14922200    1.76281200    0.04700500
 I                 -1.70152700    0.06683500   -0.00628200

12
2TS3(Y=F)
 C                 -2.55134500   -1.07912600    0.50811200
 O                 -1.12824900    2.09137500    1.40800400
 H                 -1.65646000   -1.31449400   -0.08300700
 H                 -2.68193500   -1.81278800    1.31668900
 H                 -2.48003400   -0.06033200    0.91206100
 H                 -1.25196300    2.19977000    0.44990900
 H                 -0.35698400    1.49925800    1.42837000
 O                 -1.05007400    1.71347300   -1.55060100
 H                 -1.69367500    1.00843100   -1.68824000
 H                 -0.24719300    1.21935800   -1.27000900
 I                  1.43991800   -0.30776400    0.00015700
 F                 -3.69030600   -1.15463500   -0.33133300

12
2TS4(Y=F)
 C                 -2.14814400   -1.53474300    0.13291100
 O                 -0.02383900    2.78019700    0.42651500
 H                 -1.82503500   -1.41546800   -0.90853100
 H                 -1.47136900   -2.21867300    0.65882200
 H                 -2.17784500   -0.56296700    0.64286300
 H                  0.00274700    2.67222100    1.38408200
 H                  0.43146700    1.95933000    0.12181700
 O                 -2.71996300    2.54166600   -0.41775600
 H                 -2.73820000    1.63923700   -0.75392500
 H                 -1.78593700    2.65950300   -0.14503800
 F                 -3.45348200   -2.08726300    0.14360800
 I                  1.42424100   -0.36442000   -0.05962500

12
2PC3(Y=F)
 C                 -2.67494700   -0.69731500   -0.11392600
 O                 -0.95421000    2.12817200    1.45534700
 I                  1.21607600   -0.60342400    0.03803900
 H                 -2.16704600   -0.76261200   -1.08444800
 H                 -2.51203500    0.28587800    0.34677200
 H                 -2.31757300   -1.49781200    0.54637100
 H                 -0.61888900    2.54922000    0.64651000
 H                 -0.44173700    1.30164600    1.45797500
 O                  0.40975400    2.63181200   -1.16708100
 H                  0.84382400    1.80676100   -0.85296300
 H                 -0.23139600    2.28820900   -1.79980500
 F                 -4.06686900   -0.87620200   -0.32211400

12
2FSTS(Y=F)
 C                  0.71346700   -1.83299100    0.26180600
 I                 -1.42107700    0.07964800    0.04269200
 O                  3.83900200   -0.30284200    0.45223900
 H                  1.14962200   -2.41627700   -0.54415500
 H                 -0.24503100   -2.18334400    0.63182800
 H                  1.39311800   -1.41489500    1.00072100
 H                  3.60532600    0.59303800    0.73184400
 H                  3.11176900   -0.48494200   -0.18413700
 O                  1.82673200    2.01295300    0.00641500
 H                  0.95607200    2.13391400    0.40544000
 H                  1.69829800    1.15837300   -0.46850000
 F                  1.56013600   -0.47668200   -1.00842000

12
2XC1(Y=F)
 C                 -3.05474400    0.07781700    0.45048300
 I                 -0.93736400   -0.04769700   -0.07179800
 O                  3.56937700   -1.46994900    0.40713600
 H                 -3.23188300   -0.45373400    1.39511300
 H                 -3.65622200   -0.38136800   -0.34559200
 H                 -3.34278700    1.13161900    0.56413400
 H                  4.00823500   -0.62625300    0.57156600
 H                  2.73187700   -1.15380500   -0.01619200
 O                  3.04685000    1.73917700    0.13429100
 H                  2.59064000    1.98865400    0.94410000
 H                  2.44043400    1.03700300   -0.24618600
 F                  1.50429200   -0.18165800   -0.67732900

12
2XC2(Y=F)
 C                 -2.67860800    0.95031200    0.10453600
 I                 -0.82647300   -0.21751600   -0.00919700
 H                 -2.62166400    1.64694200    0.95196900
 H                 -3.53176800    0.27252500    0.24517200
 H                 -2.81241700    1.51792300   -0.82641000
 F                  1.26452200   -1.51927100   -0.13344400
 O                  3.48802900   -0.39923000    0.08909700
 H                  3.67037200   -0.53188700    1.02460300
 H                  2.58905600   -0.87809600   -0.03767900
 O                  2.37388300    2.18148100   -0.10292800
 H                  1.45231100    1.89097200   -0.12043700
 H                  2.85284300    1.32352300   -0.06533000

12
2XTS(Y=F)
 C                  2.07093400    1.16685600    0.80684500
 I                  0.92804000   -0.36946700   -0.15995900
 O                 -1.84573300    2.15844700   -0.12103000
 H                  2.94811900    1.40077600    0.19312300
 H                  2.37825200    0.81475700    1.79801600
 H                  1.40711400    2.03540800    0.88747000
 H                 -2.37855700    2.05584100    0.67460800
 H                 -1.99643100    1.26457500   -0.57530700
 O                 -2.94803200   -1.10593200    1.19528700
 H                 -2.06906000   -1.12261100    1.58773600
 H                 -2.75240300   -0.75845000    0.26079600
 F                 -2.31095900   -0.16998000   -1.08708100

7
Cl-(H2O)2
 O                 -1.13492900    1.57844800    0.09173400
 O                 -1.51006700   -1.46416100   -0.01072800
 H                 -0.26178800    1.11412500    0.18773000
 H                 -1.16317500    1.73493700   -0.85844100
 H                 -0.53792100   -1.35281000   -0.03661600
 H                 -1.78040900   -0.54132000    0.10865100
 Cl                 1.46489800   -0.10995400   -0.00290400

12
2RC1(Y=Cl)
 C                  0.02157800   -0.00589000   -0.01875700
 H                  0.34473900   -0.59996500    0.84080000
 H                  0.32820100   -0.47111200   -0.95967400
 H                  0.38346700    1.02320900    0.05205300
 I                 -2.15425700    0.03404600   -0.00616400
 H                  2.97807200   -0.55916500    1.37345900
 Cl                 3.24667700    1.40119100    0.10720400
 H                  2.96095700   -0.30095400   -1.08478000
 O                  2.78402800   -1.51022800    1.49780000
 O                  2.87969700   -1.18204000   -1.53875000
 H                  2.77102900   -1.80444900    0.57444900
 H                  3.77639300   -1.33874400   -1.85191400

12
2RC2(Y=Cl)
 C                  0.09164800   -0.40675300   -0.15317600
 I                  2.21548800    0.04995200    0.07488500
 O                 -2.54300300    1.46126700   -1.44401000
 H                 -0.29634800   -0.66567600    0.83400900
 H                  0.01533300   -1.25730100   -0.83415700
 H                 -0.39479200    0.48429500   -0.56128800
 H                 -2.99627100    1.80875200   -0.66080900
 H                 -2.67415600    0.50057000   -1.30620500
 O                 -3.93893700    1.24416700    1.26228900
 H                 -3.23095900    1.27465700    1.91458800
 H                 -3.80815300    0.35026700    0.85551000
 Cl                -3.10175700   -1.43211700   -0.10810000

12
2RC3(Y=Cl)
 C                 -0.07781400   -0.00000200   -0.18044000
 H                 -0.43469100    0.90783300    0.31470800
 H                 -0.43465900   -0.90787200    0.31466500
 H                 -0.33494800    0.00002500   -1.24231400
 I                  2.09856700    0.00002200   -0.04014700
 H                 -2.75922400    1.72030000    0.24850000
 O                 -2.41670400    2.42204200    0.85446400
 H                 -2.82924900    2.18357100    1.69097500
 H                 -2.75906300   -1.72038100    0.24851100
 O                 -2.41642700   -2.42203700    0.85450500
 H                 -2.82893400   -2.18353800    1.69102600
 Cl                -3.51243100   -0.00006600   -0.80749400

12
2RC4(Y=Cl)
 C                  0.25644300   -0.77749500   -0.05225800
 O                  3.08978600    1.56011500    0.03615100
 H                  0.73614500   -0.33354100    0.82117300
 H                  0.66476400   -0.37537500   -0.98105700
 H                  0.30374400   -1.86713500   -0.02731900
 H                  3.49636600    1.70256300    0.89705000
 H                  3.17717000    0.57230800   -0.07908200
 O                  0.66987200    3.00120500   -0.10220500
 H                 -0.04131700    2.35128900   -0.05848000
 H                  1.49115400    2.46491000   -0.08592200
 I                 -1.86460400   -0.21216900    0.01501300
 Cl                 3.37529900   -1.47621300   -0.02588600

12
2invTS1(Y=Cl)
 C                  0.75093400   -0.92659700   -0.01371100
 O                  3.26292900    1.61640100   -0.00419600
 H                  0.89303900   -0.38819500    0.91358900
 H                  0.87373000   -0.42082400   -0.96229100
 H                  0.45338000   -1.96654300    0.00733400
 H                  3.46638700    1.74875800    0.92795600
 H                  3.26994900    0.63809100   -0.09736100
 O                  0.61958200    2.91051600   -0.07248900
 H                 -0.06713900    2.22708600   -0.06021800
 H                  1.45807200    2.42018400   -0.13598000
 I                 -1.83702500   -0.16797900    0.00955400
 Cl                 3.02642400   -1.53008500   -0.02374400

12
2invTS2(Y=Cl)
 C                  0.25995100   -0.67282400   -0.11593900
 H                 -0.06290600   -1.65408200    0.20626400
 H                  0.51780400    0.07532500    0.62253200
 H                  0.21614900   -0.41168700   -1.16497700
 I                 -2.34078000    0.16347500    0.07806600
 H                  4.06439100   -0.12207300    1.33171900
 O                  4.62389400    0.65472700    1.48322900
 H                  4.47949300    1.15614100    0.66472500
 H                  3.24077400    0.57168100   -1.07197400
 O                  3.56310100    1.48955500   -1.19606800
 H                  2.77471900    2.02289400   -1.04564000
 Cl                 2.45736700   -1.37762800   -0.31069400

12
2PC1(Y=Cl)
 C                 -2.13759200   -0.71808400    1.05071100
 O                 -0.61207900    2.37353900    1.20846300
 H                 -1.20264100   -1.08849200    0.61378400
 H                 -2.49634300   -1.36068800    1.86160400
 H                 -2.01922400    0.32371600    1.36813200
 H                 -0.84593800    2.32721800    0.26499100
 H                  0.15815600    1.78009600    1.23627400
 O                 -0.93071300    1.51042100   -1.61106300
 H                 -1.63270600    0.85119200   -1.53043300
 H                 -0.12366300    1.00874100   -1.36556200
 Cl                -3.41811900   -0.75035900   -0.25677100
 I                  1.72525100   -0.33677100   -0.02202200

12
2PC2(Y=Cl)
 C                  1.56980700    1.12011300   -0.00719000
 H                  1.07964200    2.09224800    0.08269000
 H                  1.33247100    0.64200600   -0.96037800
 H                  1.31552500    0.46858800    0.83155500
 I                 -1.98242900    0.20705700   -0.00984200
 H                  3.43240500   -1.26587100   -0.06545700
 O                  3.22650300   -2.20801200   -0.10450000
 H                  2.24973100   -2.24119000   -0.10134800
 H                  0.11262500   -2.67932300    0.91725700
 O                  0.37237400   -2.40528900    0.03078100
 H                 -0.26370100   -1.67544500   -0.15331000
 Cl                 3.38824600    1.40416000    0.03549900

12
2TS3(Y=Cl)
 C                 -2.21571000   -0.68811300    0.61146000
 Cl                -3.83216900   -0.66473400   -0.24924300
 O                 -0.48202800    2.20740100    1.49725100
 H                 -1.44988600   -1.00565000   -0.10327800
 H                 -2.30142700   -1.40190200    1.43704300
 H                 -2.01188400    0.32489400    0.97506700
 H                 -0.53375800    2.42956500    0.55209100
 H                  0.19897200    1.51284000    1.48643200
 O                 -0.28368000    2.10648900   -1.47182200
 H                 -1.02059600    1.53558800   -1.71905200
 H                  0.40828700    1.45949100   -1.20759700
 I                  1.72220900   -0.45163800   -0.01992000

12
2TS4(Y=Cl)
 C                 -1.97787600   -0.81105900    0.14319600
 O                 -1.93186100    3.18402700   -0.45262600
 H                 -1.54941800   -1.00000800   -0.84411000
 H                 -1.88477900    0.24227600    0.42443200
 H                 -1.51811000   -1.46238700    0.89047100
 H                 -1.01332000    3.03436800   -0.14374400
 H                 -2.10849000    2.42515300   -1.01818400
 O                  0.68407400    2.72027500    0.50319900
 H                  1.03282400    1.85399000    0.18344800
 H                  0.66567300    2.58431300    1.45723800
 Cl                -3.76901000   -1.20722300    0.07262500
 I                  1.74147800   -0.55703700   -0.06505500

12
2PC3(Y=Cl)
 C                 -2.29208700   -0.38517400    0.04845900
 O                 -0.34870200    2.19934900    1.47528700
 I                  1.55683700   -0.67533300    0.02089300
 H                 -1.81224000   -0.52030900   -0.92444900
 H                 -2.03973800    0.58447700    0.49005500
 H                 -2.03296400   -1.20861100    0.71960800
 H                 -0.00771400    2.60735800    0.66206400
 H                  0.12414500    1.34904700    1.46572000
 O                  0.99422900    2.61924600   -1.16870700
 H                  1.35857600    1.75591800   -0.86948000
 H                  0.32686500    2.34334000   -1.80732800
 Cl                -4.10829200   -0.43272300   -0.21099400

12
2FSTS(Y=Cl)
 C                  0.70685100   -1.39467700    1.29978500
 I                 -1.60096100    0.08872700    0.02381000
 O                  3.33957300    0.87644600    1.20348100
 H                  1.30323700   -2.26407900    1.04522000
 H                 -0.29838400   -1.56386600    1.66858400
 H                  1.22673700   -0.48772400    1.60471700
 H                  2.74733700    1.50929900    0.75835700
 H                  3.27096900    0.11460600    0.60468300
 O                  1.43680100    2.02970700   -0.70271600
 H                  0.51615700    1.92403600   -0.41316800
 H                  1.61885600    1.13830800   -1.05746400
 Cl                 1.88317200   -1.17378100   -1.01633500

12
2XC1(Y=Cl)
 C                 -3.05019600    0.83599500    0.23328000
 I                 -1.09931400   -0.11782300    0.03990500
 O                  3.56525400    0.83305900    1.38467000
 H                 -2.99261600    1.61198200    1.00674800
 H                 -3.79047800    0.07790400    0.51816400
 H                 -3.32601500    1.28488900   -0.72914400
 H                  3.34969300    1.35471100    0.59610000
 H                  3.09472100    0.00409300    1.18073900
 O                  2.30838000    1.50379400   -1.30016900
 H                  1.42521300    1.81090600   -1.06235900
 H                  2.22639600    0.53499300   -1.13514600
 Cl                 1.74051800   -1.42033200   -0.26857200

12
2XC2(Y=Cl)
 C                 -2.89445000    0.88615900    0.08094100
 I                 -1.00909100   -0.21086500    0.00747700
 H                 -2.84287400    1.62939800    0.88629400
 H                 -3.71092600    0.17911600    0.27451600
 H                 -3.05302100    1.38757900   -0.88194800
 Cl                 1.70413100   -1.74439500   -0.09316200
 O                  3.57865100    0.68828200    0.15178000
 H                  3.67713800    0.62917300    1.10827100
 H                  3.00846100   -0.10231200   -0.04205000
 O                  1.62178900    2.75054100   -0.19210200
 H                  0.84363400    2.17702900   -0.20075600
 H                  2.35236300    2.10307900   -0.11993000

12
2XTS(Y=Cl)
 C                 -2.31951600   -1.31213600   -0.26946000
 I                 -1.12596300    0.43921000    0.08089900
 O                  1.53656700   -1.97967600   -1.16170000
 H                 -3.11412300   -1.06339200   -0.98160500
 H                 -2.74625500   -1.65045800    0.68125100
 H                 -1.63973200   -2.06420000   -0.68657300
 H                  1.75450600   -2.07600600   -0.22035500
 H                  1.77650000   -1.04174400   -1.29099400
 O                  2.18703400   -1.16684300    1.66034300
 H                  1.27913900   -0.90353800    1.85352300
 H                  2.47733000   -0.42604300    1.06794700
 Cl                 2.58923200    1.11718800   -0.41666200

7
Br-(H2O)2
 O                  1.80281000    1.54350400   -0.08852200
 O                  2.11452900   -1.47777600    0.00958700
 H                  0.90113300    1.15942200   -0.22015900
 H                  1.80766500    1.69233900    0.86367800
 H                  1.14147700   -1.41837600    0.03680400
 H                  2.34246100   -0.54134500   -0.10035600
 Br                -1.07232700   -0.04051000    0.00147200

12
2RC1(Y=Br)
 C                 -0.54611900    0.16571700    0.04136900
 H                 -0.28388600    0.78322100   -0.82263200
 H                 -0.30667800    0.67537700    0.97886400
 H                 -0.06700700   -0.81572200   -0.01114800
 I                 -2.70075900   -0.12763500    0.00836100
 H                  2.31072400    1.13440300   -1.44935600
 Br                 2.98613700   -0.92670100   -0.03749000
 H                  2.36769700    0.94366600    1.11739200
 O                  1.95098500    2.03765300   -1.52760000
 O                  2.16434800    1.84081300    1.48415800
 H                  1.92404500    2.29871300   -0.59347800
 H                  3.03455900    2.15747100    1.74870900

12
2RC2(Y=Br)
 C                 -0.58479900   -0.26851600    0.17056200
 I                 -2.74006200   -0.02493500   -0.07401900
 O                  1.77881600    1.93311600    1.48800100
 H                 -0.16346800   -0.47985500   -0.81461100
 H                 -0.43049700   -1.11283200    0.84662500
 H                 -0.19341200    0.66358200    0.58980800
 H                  2.15748100    2.32608200    0.68558600
 H                  2.06850500    1.00680600    1.38422700
 O                  3.11026600    2.06051700   -1.22420300
 H                  2.38686000    1.96738200   -1.85379000
 H                  3.20941600    1.13824200   -0.88684100
 Br                 2.87384500   -0.98645200    0.02394900

12
2RC3(Y=Br)
 C                  0.50346500    0.00031000   -0.08293100
 H                  0.18251200    0.90830500    0.43628700
 H                  0.18224800   -0.90779100    0.43594000
 H                  0.17210200    0.00055200   -1.12432000
 I                  2.68242400    0.00001000   -0.09657600
 H                 -2.11956400    1.83166500    0.55212700
 O                 -1.68949900    2.48790400    1.14655200
 H                 -2.03259800    2.22969700    2.00853400
 H                 -2.11889900   -1.83159100    0.55227500
 O                 -1.68884200   -2.48780400    1.14662800
 H                 -2.03255000   -2.23012500    2.00852600
 Br                -3.15416500   -0.00011100   -0.50281900

12
2RC4(Y=Br)
 C                 -0.19807700   -0.60288900   -0.01935600
 O                  2.11017800    2.31262100    0.03391100
 H                  0.18875000   -0.03550600    0.82883600
 H                  0.14875400   -0.18951200   -0.96831500
 H                  0.03472800   -1.66560100    0.06682900
 H                  2.47014500    2.51473600    0.90397900
 H                  2.41643400    1.38035700   -0.10700900
 O                 -0.57256200    3.22316300   -0.09988700
 H                 -1.13577000    2.44048100   -0.07286100
 H                  0.33960600    2.86676600   -0.09136900
 I                 -2.38281600   -0.40527000    0.01142800
 Br                 3.16326200   -0.75718200   -0.01490900

12
2invTS1(Y=Br)
 C                  0.00747700   -0.56586500   -0.02309600
 H                  0.28442400   -1.49991600   -0.49495400
 H                 -0.17360100    0.30679500   -0.63788100
 H                  0.07265400   -0.47433900    1.05319700
 I                  2.68755200    0.13924600   -0.06197500
 H                 -3.53285900    1.00039600   -1.31391800
 O                 -3.76385500    1.94088400   -1.30771600
 H                 -3.40541100    2.22582800   -0.45153200
 H                 -2.46896800    1.02529300    1.16950400
 O                 -2.41937900    1.98100500    1.36870500
 H                 -1.48273700    2.18461000    1.26262500
 Br                -2.35179200   -1.14653300    0.06709400

12
2invTS2(Y=Br)
 C                  0.34415700   -0.62669600    0.00080000
 O                  2.22608700    2.68930400   -0.14221400
 H                  0.43405500   -0.17532000    0.98040500
 H                  0.45918300   -0.01823600   -0.88689100
 H                  0.32763800   -1.70519900   -0.08983200
 H                  1.30960400    2.65989900    0.17331600
 H                  2.53117300    1.76679700   -0.08989200
 O                 -0.75962800    2.90073600    0.20133900
 H                 -1.26234200    2.06900600    0.28243100
 H                 -0.75260600    3.06051300   -0.74952500
 I                 -2.25505100   -0.40456600   -0.01398400
 Br                 2.93355400   -0.77644500    0.01838100

12
2PC1(Y=Br)
 C                  1.56012200   -0.42265000   -1.17996600
 O                 -0.20998700    2.51969900   -1.18800000
 H                  0.69491700   -0.88484200   -0.69091400
 H                  1.91574000   -1.00417600   -2.03602700
 H                  1.34366300    0.61905400   -1.43934700
 H                  0.04226400    2.48711400   -0.24874400
 H                 -0.92182400    1.85706700   -1.21036200
 O                  0.22319100    1.66134600    1.61689300
 H                  0.98523800    1.07352100    1.53064200
 H                 -0.53250100    1.08515700    1.37108500
 I                 -2.25336100   -0.42043400    0.03130400
 Br                 3.04097900   -0.39606700    0.13466200

12
2PC2(Y=Br)
 C                 -1.10452300   -0.71434100   -0.01438900
 O                 -2.24692400    2.88251300   -0.13715300
 H                 -0.79114300   -0.08193800    0.81799400
 H                 -0.73990200   -1.73730100    0.09545000
 H                 -0.81719400   -0.28329000   -0.97536600
 H                 -1.27957200    2.74600000   -0.10973900
 H                 -2.61490500    1.99096100   -0.10039200
 O                  0.59281700    2.59207800    0.06863900
 H                  1.10824000    1.77453100   -0.12315800
 H                  0.88149900    2.80815400    0.96210100
 Br                -3.09871500   -0.78756600    0.02167900
 I                  2.50128300   -0.36156600   -0.01304200

12
2TS3(Y=Br)
 C                  1.56327900   -0.46860500   -0.68476300
 O                 -0.34999700    2.32361000   -1.48490400
 H                  0.88069700   -0.84112200    0.08437300
 H                  1.64500100   -1.17237500   -1.51806600
 H                  1.27424500    0.53231600   -1.02172300
 H                 -0.29383800    2.53639000   -0.53784700
 H                 -0.98238200    1.58455700   -1.47109100
 O                 -0.47355700    2.16375900    1.48495600
 H                  0.31174700    1.65163300    1.71095200
 H                 -1.11690200    1.46692000    1.22482300
 I                 -2.31085800   -0.51623300    0.02707100
 Br                 3.37044700   -0.32815200    0.12005700

12
2TS4(Y=Br)
 C                 -1.41656100   -0.38182500    0.13162600
 O                 -0.75330900    3.50472200   -0.45016700
 H                 -1.02146900   -0.64094200   -0.85279300
 H                 -1.17531300    0.64776600    0.40992400
 H                 -1.07833600   -1.09458200    0.88646800
 H                  0.13684500    3.22942800   -0.14488100
 H                 -1.01979600    2.79665400   -1.04565600
 O                  1.77836900    2.68208300    0.49663900
 H                  1.97756800    1.76812200    0.18193500
 H                  1.73999100    2.55693800    1.45160100
 I                  2.25927800   -0.72974100   -0.06330900
 Br                -3.40006700   -0.50830300    0.03734900

12
2PC3(Y=Br)
 C                 -1.59872500   -0.24850300    0.13204600
 O                  0.44574500    2.26435500    1.48160400
 I                  2.18930100   -0.71076300    0.01491800
 H                 -1.15431600   -0.42343100   -0.85039600
 H                 -1.29659800    0.71556200    0.55294400
 H                 -1.37831800   -1.07548400    0.81133900
 H                  0.78667100    2.64539100    0.65523000
 H                  0.88639000    1.39707400    1.47899100
 O                  1.75087700    2.59688900   -1.19046800
 H                  2.08104100    1.71960300   -0.89231800
 H                  1.06340500    2.34866400   -1.81904100
 Br                -3.57148200   -0.20159700   -0.10996400

12
2FSTS(Y=Br)
 C                  0.39728500   -0.42124400    1.88122800
 I                 -1.94541100   -0.03523100   -0.02913000
 O                  2.51925800    2.20435900    1.02310500
 H                  1.13840900   -1.19441400    2.05364300
 H                 -0.61357700   -0.60483100    2.22671900
 H                  0.73959600    0.60882600    1.78822200
 H                  1.88783400    2.41659600    0.31030200
 H                  2.77222600    1.29897200    0.78407100
 O                  0.75495400    2.07525400   -1.29300600
 H                 -0.14507400    1.83580500   -1.01301800
 H                  1.17171500    1.19591600   -1.34278800
 Br                 1.93080700   -1.01140200   -0.35404100

12
2XC1(Y=Br)
 C                 -3.46114800    0.65590500    0.12739100
 I                 -1.41079600   -0.08233800    0.06337900
 O                  3.02731400    1.91706800    1.27762700
 H                 -3.50413100    1.52282300    0.79796900
 H                 -4.11264500   -0.14288700    0.50247300
 H                 -3.76602300    0.94600300   -0.88555800
 H                  2.66952400    2.22454800    0.42913400
 H                  2.79977900    0.97239600    1.23766100
 O                  1.66011100    1.94236900   -1.40593800
 H                  0.72740400    2.02440500   -1.16991400
 H                  1.82525900    0.99541300   -1.20100400
 Br                 1.75430000   -1.11399200   -0.08022100

12
2XC2(Y=Br)
 C                 -3.39285700    0.33614500    0.05281000
 I                 -1.29666900   -0.26632200    0.01452800
 H                 -3.53725800    1.06136800    0.86284200
 H                 -4.01305700   -0.55195600    0.22570300
 H                 -3.64713100    0.79244700   -0.91162100
 Br                 1.90744800   -1.13512100   -0.04412600
 O                  2.92923300    1.96416700    0.13932000
 H                  3.03320200    1.93001900    1.09679100
 H                  2.66049500    1.03475200   -0.06487100
 O                  0.40546600    3.30196800   -0.19341700
 H                 -0.15594900    2.51494000   -0.18890300
 H                  1.30201400    2.91677300   -0.12956100

12
2XTS(Y=Br)
 C                  2.98143900    0.91432800   -0.40324600
 I                  1.47208200   -0.52929400    0.10573600
 O                 -0.62966800    2.35921800   -1.22520500
 H                  3.67185100    0.46462700   -1.12538500
 H                  3.51446400    1.21026000    0.50706000
 H                  2.45042400    1.76574200   -0.84467500
 H                 -0.80252800    2.49157700   -0.27726900
 H                 -1.05843800    1.49638200   -1.35930200
 O                 -1.29920900    1.88395100    1.63376200
 H                 -0.47763000    1.40537000    1.80127700
 H                 -1.83237000    1.18808200    1.17887800
 Br                -2.45553500   -0.61145100   -0.18095800


7
I-(H2O)2(Y=I)
 O                  2.27229100    1.53176200   -0.08315800
 O                  2.66320900   -1.44413000    0.00832300
 H                  1.36135400    1.20894500   -0.27030700
 H                  2.22997300    1.67290000    0.86986600
 H                  1.69322900   -1.49443500    0.03734400
 H                  2.79419700   -0.48673900   -0.09073800
 I                 -0.89741000   -0.03022100    0.00099100

12
2RC1(Y=I)
 C                 -1.06403300    0.20430900    0.05887700
 H                 -0.83831800    0.85677100   -0.78989600
 H                 -0.86082000    0.70776000    1.00832800
 H                 -0.52587800   -0.74497800   -0.01180900
 I                 -3.19267700   -0.22845700    0.00847400
 H                  1.67190900    1.55923700   -1.53343200
 I                  2.82744700   -0.65949800   -0.02460900
 H                  1.79106400    1.33724700    1.15933100
 O                  1.16703800    2.39015300   -1.51775300
 O                  1.46628900    2.21892400    1.45897300
 H                  1.15354200    2.58036300   -0.56515600
 H                  2.28329000    2.66674100    1.70472600

12
2RC2(Y=I)
 C                 -1.04208300   -0.20211100    0.17948900
 I                 -3.20595600   -0.12800500   -0.07404500
 O                  1.03957200    2.28926900    1.48118000
 H                 -0.60246800   -0.39665500   -0.80173200
 H                 -0.82539000   -1.02189700    0.86910500
 H                 -0.72391300    0.76376400    0.58511000
 H                  1.37920900    2.65995500    0.64950400
 H                  1.46635500    1.41520400    1.48050300
 O                  2.32461400    2.58490800   -1.20282600
 H                  1.62853900    2.34590000   -1.82547200
 H                  2.64389600    1.70348800   -0.90524300
 I                  2.72242400   -0.72577800    0.01073300

12
2RC3(Y=I)
 C                 -0.66201500   -0.53586500   -0.01000300
 O                  1.31717300    2.64299100    0.08259300
 H                 -0.32727000    0.12160400    0.79475100
 H                 -0.34809700   -0.16273800   -0.98718900
 H                 -0.33815200   -1.56602300    0.15044000
 H                  1.63110000    2.82487300    0.97513300
 H                  1.75026200    1.78086300   -0.11724100
 O                 -1.45718500    3.26449200   -0.14220500
 H                 -1.93215500    2.42500000   -0.12003100
 H                 -0.51367500    3.01035500   -0.10803900
 I                 -2.85269900   -0.52303500    0.01340600
 I                  2.95024900   -0.46712700   -0.01436600

12
2RC4(Y=I)
 C                  1.03528500    0.00120700   -0.10334400
 H                  0.71821400    0.90919600    0.41908100
 H                  0.71729200   -0.90790100    0.41659800
 H                  0.69823900    0.00281000   -1.14339800
 I                  3.21113400    0.00021600   -0.13486300
 H                 -1.53381000    1.97637200    0.66111800
 O                 -1.00185300    2.56950500    1.23254100
 H                 -1.28227800    2.29790500    2.11336100
 H                 -1.53026300   -1.97835900    0.66108200
 O                 -0.99672200   -2.56887800    1.23361500
 H                 -1.27405100   -2.29263300    2.11398000
 I                 -2.96087800   -0.00058700   -0.32459000

12
2invTS(Y=I)
 C                 -0.06028800   -0.54575600    0.01199200
 I                 -2.69863900   -0.50022100    0.02084400
 O                  1.49591900    3.16748800    0.21098600
 H                 -0.01259900   -0.07600100   -0.96176400
 H                 -0.01533600   -1.62472900    0.08878100
 H                 -0.00077000    0.05821400    0.90851100
 H                  0.53876300    3.00214500    0.20279500
 H                  1.89696400    2.28595200    0.15667700
 O                 -1.44562300    2.89019700   -0.13637000
 H                 -1.88222700    2.03739400    0.04888200
 H                 -1.45160700    2.93449200   -1.09919600
 I                  2.71535900   -0.51495600   -0.02110000

12
2PC1(Y=I)
 C                  1.07754500   -0.29974000   -1.26395600
 O                 -0.80784300    2.56368500   -1.21248300
 H                  0.24577200   -0.79338200   -0.74708500
 H                  1.40153100   -0.85348000   -2.15078200
 H                  0.82086100    0.74081400   -1.49146500
 H                 -0.56892200    2.55728300   -0.26922200
 H                 -1.48248500    1.86355300   -1.23619500
 O                 -0.39858500    1.78327800    1.61687700
 H                  0.39167200    1.22882900    1.58489700
 H                 -1.11580300    1.16171600    1.36394600
 I                 -2.69814600   -0.47490000    0.03914800
 I                  2.76406100   -0.25873400    0.09848400

12
2PC2(Y=I)
 C                 -0.66201500   -0.53586500   -0.01000300
 O                  1.31717300    2.64299100    0.08259300
 H                 -0.32727000    0.12160400    0.79475100
 H                 -0.34809700   -0.16273800   -0.98718900
 H                 -0.33815200   -1.56602300    0.15044000
 H                  1.63110000    2.82487300    0.97513300
 H                  1.75026200    1.78086300   -0.11724100
 O                 -1.45718500    3.26449200   -0.14220500
 H                 -1.93215500    2.42500000   -0.12003100
 H                 -0.51367500    3.01035500   -0.10803900
 I                 -2.85269900   -0.52303500    0.01340600
 I                  2.95024900   -0.46712700   -0.01436600

12
2TS2(Y=I)
 C                  1.04587600   -0.38703400   -0.71883600
 I                  3.05565500   -0.20326000    0.08827000
 O                 -0.94807900    2.33086200   -1.51282700
 H                  0.39395400   -0.76410700    0.07478000
 H                  1.10268500   -1.09367600   -1.55209100
 H                  0.72995600    0.60814600   -1.05005700
 H                 -0.93549900    2.57600400   -0.57199000
 H                 -1.54265100    1.56122800   -1.49522300
 O                 -1.18990300    2.26879200    1.45182900
 H                 -0.39545900    1.80325300    1.73816100
 H                 -1.78553000    1.53125500    1.18983800
 I                 -2.80544500   -0.56461000    0.03376000

12
2TS3(Y=I)
 C                 -0.87831600   -0.24567800    0.16239700
 O                 -0.24915000    3.55828300   -0.40299400
 H                 -0.46508500   -0.53405000   -0.80674400
 H                 -0.62313100    0.78563000    0.42265400
 H                 -0.56632900   -0.94762100    0.93891200
 H                  0.64463300    3.25398300   -0.13804100
 H                 -0.53738200    2.89898300   -1.04262300
 O                  2.29251200    2.67078200    0.44175000
 H                  2.48146900    1.75031400    0.13997700
 H                  2.29952900    2.56904600    1.40019800
 I                  2.78367100   -0.74922800   -0.05941600
 I                 -3.05368400   -0.34765400    0.01793000

12
2PC2(Y=I)
 C                 -1.04208300   -0.20211100    0.17948900
 I                 -3.20595600   -0.12800500   -0.07404500
 O                  1.03957200    2.28926900    1.48118000
 H                 -0.60246800   -0.39665500   -0.80173200
 H                 -0.82539000   -1.02189700    0.86910500
 H                 -0.72391300    0.76376400    0.58511000
 H                  1.37920900    2.65995500    0.64950400
 H                  1.46635500    1.41520400    1.48050300
 O                  2.32461400    2.58490800   -1.20282600
 H                  1.62853900    2.34590000   -1.82547200
 H                  2.64389600    1.70348800   -0.90524300
 I                  2.72242400   -0.72577800    0.01073300

12
2FSTS(Y=I)
 C                  0.00730200    0.07924700    1.99836100
 I                 -2.24935000   -0.22683700   -0.04667700
 O                  1.62571800    2.96830600    0.84000700
 H                  0.82227000   -0.55154700    2.33746100
 H                 -0.99335100   -0.16740700    2.33366700
 H                  0.23001800    1.11141500    1.72883200
 H                  1.02158300    2.89411600    0.07590800
 H                  2.16115000    2.16725500    0.74518000
 O                  0.06883500    2.18429500   -1.47684300
 H                 -0.75543000    1.76794400   -1.16659500
 H                  0.66529300    1.41743800   -1.51306700
 I                  1.93327900   -0.72289000   -0.16911300

12
2XC1(Y=I)
 C                 -3.84634800    0.34683500    0.09619900
 I                 -1.72410600   -0.15338100    0.06723800
 O                  2.25877500    2.84416800    1.17930100
 H                 -3.97585900    1.29500500    0.63142500
 H                 -4.38764800   -0.45623000    0.61053800
 H                 -4.19999300    0.44122900   -0.93745300
 H                  1.82353100    2.91720800    0.31301600
 H                  2.32496200    1.88160500    1.27665600
 O                  0.93266000    2.32971000   -1.43910900
 H                  0.02409300    2.14265300   -1.16738200
 H                  1.35809600    1.46059100   -1.28736900
 I                  1.81051000   -0.84952600   -0.02833500

12
2XC2(Y=I)
 C                 -3.77383400   -0.14938100    0.03463800
 I                 -1.60689600   -0.39373400    0.01499500
 H                 -4.00734600    0.90946300   -0.12800800
 H                 -4.15499800   -0.47752400    1.00905000
 H                 -4.20304500   -0.76129500   -0.76773800
 I                  1.98106200   -0.72174300   -0.02303300
 O                  2.12377400    2.80035400    0.10485900
 H                  2.23863000    2.76013400    1.06135200
 H                  2.12612500    1.84550000   -0.13308200
 O                 -0.68039000    3.43813900   -0.17206700
 H                 -1.01987000    2.53306900   -0.15544800
 H                  0.28564700    3.29930200   -0.13028400

12
2XTS(Y=I)
 C                  3.47993400    0.56727100   -0.22699800
 I                  1.79860600   -0.74452500    0.07260800
 O                  0.96351300    2.87095000   -0.96376000
 H                  4.10102600    0.15744700   -1.03105800
 H                  4.04793000    0.62755800    0.70778700
 H                  3.05220900    1.53906400   -0.50358900
 H                  0.47756000    2.74199000   -0.12140000
 H                  0.50998000    2.25068200   -1.54767500
 O                 -0.46385100    2.17558100    1.39394900
 H                  0.11085600    1.46274500    1.70175900
 H                 -1.19555100    1.65748600    0.98301800
 I                 -2.47749100   -0.27835900   -0.11540800