22
Tl(OAc)3
Tl        0.0018440       -0.0034540        0.0031740
O       -0.6516530        1.9482760       -1.0681600
O        1.8691580       -0.8723470        1.0790350
O       -1.3624790       -1.5461880       -1.0713780
C        2.5478110       -0.8422800        0.0050790
C       -2.0090780       -1.7756300       -0.0012130
C       -0.5370740        2.6225250        0.0046930
O        2.0192630       -0.4131870       -1.0693860
O       -1.6983380       -1.1684420        1.0719220
O       -0.1685560        2.0510490        1.0778840
C       -0.8240470        4.0880340       -0.0140170
C        3.9596940       -1.3286980       -0.0107920
C       -3.1537320       -2.7346500       -0.0093160
H        4.5832210       -0.6427300       -0.5889000
H        4.3476900       -1.4406670        1.0019570
H        3.9847310       -2.3010060       -0.5138980
H       -3.0330880       -3.4739640       -0.8025130
H       -3.2543960       -3.2197220        0.9631190
H       -4.0710740       -2.1679260       -0.2028500
H       -1.7881240        4.2670930       -0.4970040
H       -0.0583770        4.5865610       -0.6169520
H       -0.8205380        4.5030500        0.9940160

16
(OAc)Tl(CH3)2
Tl        0.6616200        0.0049720       -0.0000160
O       -1.5571810       -0.0381270        1.1087960
O       -1.5574160       -0.0161210       -1.1086530
C       -2.1726880       -0.0316480        0.0001170
C       -3.6769760       -0.0074330       -0.0000060
C        0.9817480        2.2070970        0.0048270
H        1.4474430        2.5101500       -0.9361520
H       -0.0056640        2.6670010        0.1049970
H        1.6196450        2.4883360        0.8460800
C        1.0537020       -2.1853070       -0.0047480
H        1.5159170       -2.4746100        0.9422870
H        0.0834830       -2.6772730       -0.1194760
H        1.7123240       -2.4433510       -0.8374270
H       -4.0087630        1.0373670       -0.0003240
H       -4.0772410       -0.4867070        0.8966820
H       -4.0763010       -0.4858890       -0.8976280


19
(OAc)2Tl(CH3)
O        1.3349810       -0.9725820       -1.0543530
C        2.0812980       -1.1476120       -0.0343240
O        1.8871870       -0.4903050        1.0268780
C        3.1830440       -2.1586920       -0.1184460
H        2.7426100       -3.1565790       -0.2138720
H        3.8175040       -2.1270190        0.7684560
H        3.7814780       -1.9813120       -1.0165050
C       -0.0245500        2.8549030        0.0045140
H        1.0127720        3.1899410        0.0270060
H       -0.5325220        3.1747450       -0.9060080
Tl       -0.0014880        0.6357050       -0.0031200
O       -1.8800750       -0.5128300       -1.0128630
C       -2.0661190       -1.1681730        0.0532800
O       -1.3187380       -0.9842920        1.0683280
C       -3.1704550       -2.1781220        0.1177660
H       -2.9532110       -2.9879190       -0.5862380
H       -4.1092870       -1.7156260       -0.2000780
H       -3.2769690       -2.5898530        1.1223490
H       -0.5679840        3.1677880        0.8969020

19
(OAc)(H2O)Tl(CH3)2
Tl        0.5337150        0.0056370       -0.2577770
O       -1.9034220        0.0279320       -0.9940340
O       -1.4768760       -0.0177990        1.1824820
C       -2.2917420        0.0028970        0.2095680
C       -3.7724750       -0.0118600        0.4876400
C        0.8373810       -2.1905070       -0.4920090
H       -0.1009690       -2.6766090       -0.2076310
H        1.0836510       -2.4315550       -1.5291620
H        1.6460670       -2.5164370        0.1682990
C        0.8542170        2.2067170       -0.4052400
H        1.1376600        2.4822400       -1.4241290
H       -0.0910060        2.6882420       -0.1364030
H        1.6411810        2.5039560        0.2937480
H       -3.9829310        0.0450270        1.5577080
H       -4.2064740       -0.9326390        0.0830800
H       -4.2547430        0.8241620       -0.0288060
O        1.7328510       -0.0526360        2.0641370
H        1.6504890        0.6954410        2.6681370
H        1.6614670       -0.8419010        2.6146530

9
Tl(CH3)2+
Tl        0.0000000       -0.0006170        0.0001610
C       -2.2030040        0.0025190       -0.0006460
H       -2.5389230       -0.6426150       -0.8147450
H       -2.5395230       -0.3785740        0.9654110
H       -2.5357020        1.0310760       -0.1533100
C        2.2030030        0.0025190       -0.0006460
H        2.5356990        1.0303460       -0.1581580
H        2.5395100       -0.3740070        0.9672040
H        2.5389420       -0.6464480       -0.8116840

9
Tl(CH3)2-
Tl        0.0000140        0.3461070       -0.0000030
C       -1.7286470       -1.4540140        0.0011390
H       -1.6037310       -2.0424210       -0.9238900
H       -1.5270650       -2.1269100        0.8519650
H       -2.7772800       -1.1233570        0.0607820
C        1.7285010       -1.4541500       -0.0011680
H        1.5266410       -2.1279160       -0.8512370
H        2.7770730       -1.1234570       -0.0617310
H        1.6041230       -2.0416490        0.9245100

9
Tl(CH3)2
Tl        0.0000090        0.2474300       -0.0000310
C        2.0242950       -1.0476740       -0.0001540
H        1.9461880       -1.7536110       -0.8348400
H        2.8971510       -0.4000610       -0.1188750
H        2.0637700       -1.5813470        0.9560890
C       -2.0244590       -1.0475940       -0.0000550
H       -2.0451430       -1.6088440        0.9409100
H       -2.8995020       -0.3974630       -0.0832320
H       -1.9622200       -1.7288720       -0.8562660

16
(OAc)2Tl(H)
O        1.8652490        0.3198230       -1.0307850
C        2.0814890        0.9665330        0.0337690
O        1.3430240        0.7858710        1.0589650
C        3.1925320        1.9650130        0.1131200
O       -1.3388390        0.7921400       -1.0552800
C       -2.0776320        0.9715500       -0.0299560
O       -1.8628170        0.3222730        1.0331770
C       -3.1966010        1.9607370       -0.1143730
H       -0.0024980       -2.5487340       -0.0021370
Tl       -0.0001390       -0.7864790       -0.0004520
H        2.7611070        2.9677270        0.1986950
H        3.7864630        1.7888170        1.0141110
H        3.8274800        1.9199670       -0.7726470
H       -2.7930780        2.9422170       -0.3810430
H       -3.8818010        1.6642260       -0.9144110
H       -3.7380720        2.0267300        0.8300850

23
(OAc)3Tl(H)
Tl       -0.0003560       -0.2728290       -0.5209030
O        2.5250840        0.0966610       -0.4059010
O       -1.5713750       -1.4520080        0.8512940
O        0.0005290        2.2054020       -0.9089160
C       -2.6037830       -0.8244510        0.4458550
C       -0.0002020        2.3685640        0.3388540
C        2.6024740       -0.8285370        0.4444200
O       -2.5257590        0.0990790       -0.4062300
O        0.0003260        1.3729400        1.1372210
O        1.5696500       -1.4564890        0.8482930
C        3.9359790       -1.2323920        1.0130900
C       -3.9379840       -1.2278070        1.0132860
C        0.0054960        3.7469510        0.9353270
H       -0.0010750       -1.0071140       -2.1673050
H       -3.9040830       -1.1826590        2.1063880
H       -4.7401130       -0.5867450        0.6424470
H       -4.1484570       -2.2673690        0.7407100
H       -0.0728770        4.5147600        0.1637470
H       -0.8221560        3.8466190        1.6441210
H        0.9325710        3.8922210        1.4995720
H        4.7404690       -0.5994380        0.6335480
H        3.9043590       -1.1735360        2.1056700
H        4.1407020       -2.2762670        0.7531560

12
Tl(CH3)2(H2O)+
Tl        0.0000430       -0.2190620        0.0017140
C       -2.2034970       -0.3465900       -0.0048170
H       -2.5914980        0.5924550       -0.4065470
H       -2.5013790       -1.1878890       -0.6335050
H       -2.5417850       -0.4959350        1.0227560
C        2.2036180       -0.3460220       -0.0048560
H        2.5419320       -0.4961340        1.0225950
H        2.5017470       -1.1866910       -0.6342670
H        2.5913540        0.5934760       -0.4057890
O       -0.0004220        2.2953530       -0.0294860
H        0.7731630        2.8589200        0.0955180
H       -0.7743870        2.8586550        0.0943540

11
(OH)Tl(CH3)2
Tl        0.0034540       -0.1006530       -0.0006490
C       -2.1696890       -0.6276970        0.0021310
H       -2.4047490       -1.2074320        0.8984510
H       -2.7294080        0.3116160        0.0002490
H       -2.4067770       -1.2123870       -0.8903990
C        2.1900390       -0.5878050        0.0017010
H        2.4016890       -1.3256410       -0.7763010
H        2.7414060        0.3362270       -0.1922500
H        2.4640120       -0.9913870        0.9801770
O       -0.1476680        2.1225800        0.0009850
H        0.7132990        2.5542670        0.0017710

14
(OAc)Tl(CH3)(OH)
Tl        0.6050390        0.0425870       -0.0000340
O       -1.5255390       -0.1213690        1.1057340
O       -1.5256400       -0.1211820       -1.1052780
C       -2.1473510       -0.1718090        0.0002800
C       -3.6384370       -0.3316430       -0.0001030
C        1.8003620       -1.8183660       -0.0000230
H        2.4168410       -1.8185910        0.8998120
H        1.0919080       -2.6479350        0.0012060
H        2.4150460       -1.8197320       -0.9010850
H       -3.8710660       -1.4026000       -0.0099050
H       -4.0779300        0.1166630       -0.8938040
H       -4.0773920        0.1010590        0.9014360
O        0.5040130        2.1664530        0.0000490
H        1.3842820        2.5612640        0.0001280

12
(OAc)Tl(CH3)-
Tl       -0.8056830       -0.2667830        0.0006930
O        1.6282190       -0.0540600       -1.1043130
O        1.6269800       -0.0094320        1.1277590
C        2.2197780        0.0070220        0.0121160
C        3.7332520        0.1065720       -0.0087560
C       -0.9750410        2.2079380       -0.0175160
H       -1.2865070        2.5857180        0.9695750
H        0.0048150        2.6475660       -0.2618150
H       -1.7091120        2.5563520       -0.7613020
H        4.0340970        1.0104580       -0.5503280
H        4.1523650       -0.7463040       -0.5542990
H        4.1551230        0.1343890        0.9993710

12
(OAc)Tl(CH3)+
Tl       -0.5466050       -0.0127150       -0.0014220
O        1.4728720        1.1099640       -0.0126920
O        1.4790920       -1.0865810       -0.0113300
C        2.1191020        0.0155910       -0.0130620
C        3.6083070        0.0180480        0.0152060
C       -2.7533040        0.0608710        0.0163330
H       -3.0257950        0.6009930       -0.8897550
H       -3.0777650       -0.9786000        0.0151600
H       -3.0104880        0.5945350        0.9306470
H        3.9269870        0.0261390        1.0633150
H        3.9980810        0.9157290       -0.4670130
H        4.0036840       -0.8829810       -0.4558280

12
(OAc)Tl(CH3)
Tl       -0.8239230       -0.2475580        0.0022070
O        1.5258510       -0.2049120       -1.1075930
O        1.5261200       -0.1310370        1.1173550
C        2.1290100       -0.1304750        0.0037780
C        3.6332380        0.0047970       -0.0030050
C       -0.4850100        2.5446050       -0.0262400
H       -0.2157490        2.6441980        1.0216400
H        0.3138890        2.5103930       -0.7621460
H       -1.4661610        2.8860680       -0.3418400
H        3.8875750        1.0695660       -0.0674430
H        4.0688580       -0.4946760       -0.8726230
H        4.0701340       -0.3893100        0.9183550

5
TlII(CH3)+
Tl       -0.2879920        0.0000240       -0.0000380
C        2.5458540        0.0000240        0.0000150
H        2.6854410       -0.7630600       -0.7602030
H        2.6890420        1.0398730       -0.2784410
H        2.6777230       -0.2789340        1.0415960

5
TlI(CH3)
Tl        0.2579690        0.0000190       -0.0000150
C       -2.1923150        0.0002590       -0.0002030
H       -2.5796760       -0.7871590       -0.6642720
H       -2.5775250       -0.1839550        1.0141110
H       -2.5843740        0.9680280       -0.3474450

5
TlIII(CH3)+2
C        2.2978430        0.0000150       -0.0001030
H        2.3893590       -0.4827500        0.9740020
H        2.3868510       -0.6035090       -0.9045020
H        2.3903780        1.0851830       -0.0697360
Tl       -0.2586870        0.0000120        0.0000110

16
(OAc)Tl(CH3)2 Reductive Elimination Transition
C       -2.0054090        1.7804750       -0.9182520
H       -2.5928050        1.1103800       -0.3122020
H       -0.9252990        1.8443600       -0.9125030
Tl       -0.5777950       -0.4579060       -0.0763030
O        1.8554190       -0.8027320        0.5137320
O        1.4500220        1.0094080       -0.7099840
C        2.2416770        0.2502430       -0.0822950
C        3.7101150        0.5889180       -0.0269480
C       -1.0599810        1.3213200        1.7638330
H       -1.9621860        0.9625010        2.2578830
H       -0.1309460        0.9752510        2.2241250
H       -2.5371300        2.5430410       -1.4846590
H       -1.0574730        2.3899780        1.5735410
H        4.2859230       -0.2163320       -0.4954750
H        4.0351390        0.6504480        1.0167060
H        3.9242080        1.5316480       -0.5348630

16
(OAc)Tl(CH3)2 CO Reductive Elimination TS
O       -1.5626600        0.0589920        0.9612940
C       -2.0329810       -0.6868680        0.0123620
O       -1.2729480       -1.2709690       -0.7892030
C       -3.5260400       -0.7722860       -0.1246960
C       -1.5983750        2.0926220        0.3576160
H       -0.7880140        2.5901520        0.8768230
Tl        0.8119680        0.2220810       -0.1386570
H       -2.5490220        2.0219560        0.8677450
C        1.7945060       -1.7389790        0.8213370
H        1.0719900       -2.0745250        1.5760840
H        1.9082960       -2.4955760        0.0369000
H       -1.5964060        2.1233850       -0.7268190
H        2.7609660       -1.5069490        1.2804700
H       -3.8167990       -1.4998970       -0.8852550
H       -3.9807860       -1.0318190        0.8362740
H       -3.9174690        0.2136170       -0.4074740

16
(OAc)Tl(CH3)2 Reductive Substitution TS
C       -1.3046980       -0.4675640       -0.0049060
H       -1.3885660       -0.0528910        0.9892240
H       -1.4145520        0.1846600       -0.8590690
Tl        1.3367270       -0.0369150        0.0069790
C       -4.0358170        0.1740530       -0.0148570
C       -5.5321690       -0.0852480        0.0062930
O       -3.3128800       -0.8851470       -0.0250220
C        3.6596980        0.3660500       -0.0349390
H        4.1459100       -0.4129150       -0.6332930
H        4.0475700        0.3464750        0.9898620
H       -1.1410210       -1.5270640       -0.1402090
H        3.8410600        1.3490590       -0.4844430
O       -3.6089240        1.3429240       -0.0023100
H       -5.8202430       -0.4331870        1.0050910
H       -6.0924570        0.8254210       -0.2215360
H       -5.8002330       -0.8754180       -0.7018350

16
(OAc)Tl(CH3)2 OAc Reductive Substitution
C       -1.3046980       -0.4675640       -0.0049060
H       -1.3885660       -0.0528910        0.9892240
H       -1.4145520        0.1846600       -0.8590690
Tl        1.3367270       -0.0369150        0.0069790
C       -4.0358170        0.1740530       -0.0148570
C       -5.5321690       -0.0852480        0.0062930
O       -3.3128800       -0.8851470       -0.0250220
C        3.6596980        0.3660500       -0.0349390
H        4.1459100       -0.4129150       -0.6332930
H        4.0475700        0.3464750        0.9898620
H       -1.1410210       -1.5270640       -0.1402090
H        3.8410600        1.3490590       -0.4844430
O       -3.6089240        1.3429240       -0.0023100
H       -5.8202430       -0.4331870        1.0050910
H       -6.0924570        0.8254210       -0.2215360
H       -5.8002330       -0.8754180       -0.7018350

9
Tl(CH3)2+ Reductive Elimination TS
C        1.7286240        1.5297320        0.0000050
H        2.3411390        2.4286940       -0.0000790
H        1.6181160        1.0312840       -0.9566860
Tl       -0.4116050       -0.0039900        0.0000000
C        1.8840570       -1.4242950       -0.0000080
H        1.6180140       -1.9307040        0.9253270
H        1.6167090       -1.9320710       -0.9242170
H        1.6183650        1.0312140        0.9567050
H        2.8515870       -0.9378400       -0.0010650

12
Tl(CH3)2+ and H2O Reductive Substitution TS
C        2.5328840        0.0026710       -0.0170600
H        2.3670310        0.0151460        1.0542250
H        2.3880870       -0.9308450       -0.5477060
H        2.3826320        0.9223860       -0.5700680
Tl       -0.4851640       -0.0034680       -0.0051790
O        4.3185980        0.0065520       -0.0683710
H        4.6761610        0.7925060        0.3790760
H        4.6778640       -0.7677420        0.3971160
C       -2.8711300        0.0188790        0.0373080
H       -3.2189660       -0.0222170        1.0772720
H       -3.2372140        0.9398500       -0.4338580
H       -3.2566330       -0.8499180       -0.5110600

16
(OAc)Tl(CH3)2+
Tl        0.5411570       -0.1307310       -0.0071650
O       -1.4998690       -0.2704940        1.0970630
O       -1.5078710       -0.1423650       -1.0988070
C       -2.1429040       -0.2343850        0.0002460
C       -3.6338060       -0.2676870        0.0036250
C        0.1921030        2.5522870        0.0485000
H       -0.2262480        2.6396580       -0.9511950
H       -0.4859070        2.5723050        0.8982860
H        1.2259570        2.8483430        0.2049990
C        2.7106970       -0.6140360        0.0110710
H        2.9555910       -0.7778280        1.0600070
H        2.8088920       -1.5102600       -0.6009940
H        3.2042780        0.2576960       -0.4168640
H       -3.9963750        0.7639180        0.0724490
H       -4.0032650       -0.8174740        0.8707100
H       -4.0112420       -0.7013710       -0.9236910

22
Tl(OAc)3+
Tl        0.0112730       -0.4425200       -0.0027810
O        2.0235450       -0.2701250       -1.0433280
O       -2.0033220       -0.3226240        1.0439730
O       -0.5275160        1.9123730       -0.8997960
C       -2.5900350       -0.8301400        0.0343830
C       -0.0683500        2.6827400        0.0009360
C        2.6251580       -0.7309150       -0.0201830
O       -1.9004260       -1.1623680       -0.9840570
O        0.4481460        1.9402200        0.8943650
O        1.9451620       -1.0607630        1.0055900
C        4.1032110       -0.9095830       -0.0335470
C       -4.0680140       -1.0116620        0.0416830
C       -0.1032920        4.1433700       -0.0027160
H       -4.5334230       -0.0241870       -0.0414740
H       -4.3870680       -1.6354940       -0.7925130
H       -4.3784590       -1.4458060        0.9945870
H       -0.9731110        4.4949070       -0.5620010
H       -0.1106170        4.5205790        1.0222460
H        0.8042000        4.5019740       -0.5024080
H        4.5712940       -0.1412590       -0.6504240
H        4.3170050       -1.8859580       -0.4817200
H        4.5002650       -0.8971990        0.9816870

22
Tl(OAc)3
Tl       -0.0003870       -0.0126430       -0.5671510
O       -2.5122050       -0.6445280       -0.6221520
O       -0.6745990        1.8109260        1.0016000
O        1.8349730       -1.8495440       -0.5938190
C       -0.0012380        2.7065060        0.4123570
C        2.3538740       -1.3526840        0.4464450
C       -2.3695450       -1.3380740        0.4250100
O        0.6665820        2.4882210       -0.6391400
O        1.9036780       -0.3147950        1.0153610
O       -1.2543980       -1.4934370        1.0050710
C       -3.5888870       -1.9871700        1.0348670
C        0.0339890        4.0926930        1.0098620
C        3.5869940       -2.0121860        1.0163190
H        0.9108750        4.1658950        1.6632730
H        0.1348030        4.8506450        0.2290930
H       -0.8566460        4.2831120        1.6132580
H        3.5296340       -3.0982310        0.9070580
H        4.4586040       -1.6669460        0.4485820
H        3.7305660       -1.7426970        2.0650670
H       -4.3679680       -2.1451880        0.2856040
H       -3.9870960       -1.3192370        1.8072050
H       -3.3248070       -2.9325460        1.5155990

9
Tl(CH3)2 2+
Tl        0.0010060       -0.0318810       -0.0000100
C        2.4323760        0.1396200        0.0000300
H        2.5441400        0.7005760        0.9271450
H        2.6690300       -0.9235490        0.0129790
H        2.5448030        0.6782650       -0.9401380
C       -2.4411400        0.1391830        0.0000650
H       -2.6375200       -0.3727070        0.9416770
H       -2.5093560        1.2269240       -0.0156920
H       -2.6400240       -0.3999450       -0.9257020

15
(OAc)Tl(CH3)(CH2)+
Tl       -0.7542510        0.1223360        0.0002210
O        1.3487030       -1.1628340        0.0412950
O        2.2330260        0.9079390       -0.0341810
C        2.3243660       -0.4159630       -0.0060910
C        3.7316120       -0.8915750       -0.0162090
C       -2.5561380       -1.1447560       -0.0169030
H       -2.4590610       -1.8408870       -0.8518710
H       -2.5959630       -1.6746920        0.9363860
H       -3.4210000       -0.4920990       -0.1433910
C        0.9691950        1.5772230        0.0204070
H        0.9117710        2.2370460       -0.8471500
H        0.9401950        2.1599580        0.9437940
H        4.3362910       -0.2924300       -0.7007770
H        3.7660860       -1.9466580       -0.2887490
H        4.1479970       -0.7698840        0.9897050

15
(OAc)Tl(CH3)(CH2)-
Tl       -0.7067440       -0.0063120       -0.0332890
O        1.5999280       -0.1068410        1.1094160
O        1.6489810       -0.1168150       -1.1143130
C        2.2279870       -0.1240120        0.0114970
C        3.7392850       -0.1280410        0.0307460
C       -0.6819460        2.2622420        0.1120230
H       -0.6912130        2.5545770        1.1679230
H        0.2454830        2.6127970       -0.3541060
H       -1.5430330        2.7062260       -0.3970650
C       -1.3233540       -2.0687400        0.2979930
H       -2.3028170       -2.2047780       -0.1956860
H       -0.5839070       -2.6758880       -0.2585140
H        4.1275340       -0.8479290       -0.6962910
H        4.1300330       -0.3552800        1.0256400
H        4.1010590        0.8621170       -0.2698700

15
(OAc)Tl(CH3)(CH2)
Tl       -0.9436700       -0.1285330       -0.1155220
O        1.5050580        0.4434520       -1.0467060
O        2.1171210       -0.8128270        0.7182100
C        2.3285190        0.1210030       -0.1943070
C        3.6895940        0.7273270       -0.0927120
C       -0.8749740        2.0652490        0.8803640
H       -1.7867250        2.2451410        1.4551370
H        0.0117180        2.0351540        1.5241860
H       -0.7579180        2.7920200        0.0717660
C        0.8761100       -1.5714700        0.6667250
H        0.7492470       -1.9706190        1.6763750
H        1.0189100       -2.3910190       -0.0475090
H        4.0686590        0.6868720        0.9306710
H        4.3750960        0.1588650       -0.7312830
H        3.6653810        1.7571420       -0.4544840

38
[(OAc)3Tl(CH3)]-[(OAc)Tl(CH3)]+
Tl        1.6244950       -0.3980750       -0.5253870
O        4.0185140       -0.4072120        0.0742210
O       -0.2878180       -0.7925310        0.9950830
O        1.8949310        1.9497340       -1.4962010
C        0.0638160       -1.9502590        1.4550970
C        0.7424780        2.3013110       -1.1548870
C        3.7385200        0.2607640        1.1060740
O        1.1746120       -2.4191520        1.1493630
O       -0.0162300        1.4895860       -0.5134890
O        2.5333860        0.5966970        1.3584030
C        4.8102210        0.6868950        2.0635250
C       -0.8990580       -2.6657750        2.3502380
C        0.2070940        3.6626160       -1.4805550
H       -0.6461390        3.5599670       -2.1594840
H       -0.1628140        4.1410560       -0.5680620
H        0.9696480        4.2881610       -1.9472090
H       -1.8607790       -2.7704680        1.8352430
H       -1.0765360       -2.0621940        3.2469040
H       -0.5164390       -3.6459670        2.6386380
H        4.5504260        0.3625590        3.0755300
H        5.7807220        0.2778770        1.7789820
H        4.8648330        1.7801830        2.0783030
C        1.0210410       -1.5602500       -2.3209800
H        0.8362600       -2.5857190       -1.9917770
H        0.1007690       -1.0892780       -2.6778020
H        1.8156350       -1.5176380       -3.0674420
Tl       -2.0426290        0.6221330        0.4694690
O       -2.1674650       -0.4227310       -1.5720610
O       -3.2018850       -1.4994300        0.0497440
C       -2.8317810       -1.4328720       -1.1528990
C       -3.1283940       -2.5342450       -2.1212540
C       -2.7635220        2.2500450        1.7799960
H       -2.8200680        1.8515230        2.7932050
H       -2.0249450        3.0488120        1.6964160
H       -3.7414720        2.5584660        1.4100680
H       -2.1866620       -3.0254700       -2.3908240
H       -3.5526020       -2.1203560       -3.0400800
H       -3.8077780       -3.2692980       -1.6878660

26
(OAc)3Tl(CH3)-
Tl        0.0004210       -0.2727940        0.3714110
O       -0.0020770        2.1645160        1.1199580
O       -1.5813900       -1.2449650       -1.1708170
O        2.5545850        0.1015710        0.2984000
C       -2.6189250       -0.6962190       -0.6753120
C        2.6194990       -0.6897110       -0.6784240
C       -0.0030210        2.4836830       -0.0953970
O       -2.5547250        0.0954040        0.3012800
O        1.5824610       -1.2393470       -1.1739880
O       -0.0030330        1.6013010       -1.0193390
C       -0.0034660        3.9276420       -0.5132700
C       -3.9489120       -1.0228770       -1.3029670
C        3.9504920       -1.0206400       -1.3017230
H        4.1343000       -2.0970820       -1.2199660
H        3.9271360       -0.7794900       -2.3693900
H        4.7650310       -0.4754140       -0.8205780
H       -4.1072360       -2.1060660       -1.2893520
H       -3.9419200       -0.7128150       -2.3532290
H       -4.7702680       -0.5255010       -0.7831100
H       -0.8828690        4.1288590       -1.1333610
H       -0.0060230        4.5919980        0.3527290
H        0.8781750        4.1306870       -1.1296710
C        0.0031010       -1.4704340        2.2612470
H       -0.8963470       -2.0913560        2.2748190
H        0.9040460       -2.0891930        2.2738660
H        0.0027090       -0.7748040        3.1040960

38
(OAc)Tl(CH3)2 and Tl(OAc)3 Methyl Group Transfer TS
Tl       -1.7963130        0.1111170       -0.0020200
O       -0.7986540       -0.1339630        2.0223250
O        0.7504670       -1.3792750        1.0063000
C        0.2671820       -0.8503230        2.0344350
O       -2.3324940       -2.0154530       -0.8342640
O       -3.6690250       -1.1525210        0.6922670
C       -3.3675000       -2.0973140       -0.0968620
C       -4.2414920       -3.3075090       -0.1928710
C        0.9109290       -1.0537880        3.3747120
O       -3.1855060        1.4322140       -1.4042550
O       -2.6902760        2.1790070        0.6114540
C       -3.2868550        2.3190780       -0.5047570
C       -4.1002370        3.5522670       -0.7421920
O        2.6923310        1.0578060        1.2474920
C        3.3198180        1.9335100        0.5718670
O        3.5849870        1.7475040       -0.6525830
C        3.7767020        3.1935680        1.2449500
Tl        2.5082730       -0.4527180       -0.6130680
C        0.3742870        0.3999880       -1.2275770
H        0.4618290        0.9399720       -0.2792840
H        0.2711420        1.0111920       -2.1199110
H        0.0707390       -0.6470220       -1.3074120
C        3.9480360       -2.1404480       -0.7782960
H        4.0431260       -2.4042780       -1.8323450
H        4.8980980       -1.7975950       -0.3654490
H        3.5323880       -2.9654590       -0.1968280
H       -3.4329600        4.4200300       -0.7468700
H       -4.6340840        3.4974630       -1.6914300
H       -4.8065130        3.6896800        0.0812190
H       -4.9046470       -3.1847380       -1.0561610
H       -4.8545300       -3.4181550        0.7028530
H       -3.6381080       -4.2021170       -0.3609320
H        0.3564280       -1.8284110        3.9162720
H        0.8647410       -0.1369440        3.9676030
H        1.9461860       -1.3800120        3.2554710
H        3.1572670        3.4205130        2.1150780
H        3.7727300        4.0301890        0.5425180
H        4.8075820        3.0486080        1.5874090

31
Tl(CH3)2+ and Tl(OAc)3 Cationic Methyl Group Transfer TS
Tl       -1.5292350        0.1197850       -0.2186530
O       -0.2079000       -1.0340370        1.4104130
O        2.0542960       -1.0369340        1.3613920
C        0.9167870       -1.3602420        1.8536230
O       -2.4771320       -1.3631470       -1.7880810
O       -3.1877120       -1.4334250        0.2957610
C       -3.2425800       -1.8549690       -0.9014880
C       -4.1883350       -2.9553810       -1.2620520
C        0.9892680       -2.2144770        3.0895770
O       -3.1284870        1.8287930       -0.5219190
O       -2.2668760        1.5479190        1.4888160
C       -3.0603000        2.1554140        0.7038310
C       -3.9033170        3.2809300        1.2141520
Tl        2.9871130        0.1858560       -0.2864750
C        0.6281590        0.6564300       -0.9619880
H        0.7509410        1.1392210        0.0123790
H        0.7603780       -0.4194320       -1.1090620
C        5.1367870        0.5601750       -0.7199440
H        5.2410430        0.4161200       -1.7944620
H        5.6784530       -0.1767330       -0.1279440
H        1.5196720       -1.6648380        3.8736280
H       -0.0075170       -2.4877170        3.4381460
H        1.5733300       -3.1146280        2.8757920
H       -5.0379710       -2.9764550       -0.5775880
H       -3.6535430       -3.9077190       -1.1763210
H       -4.5253220       -2.8496870       -2.2949510
H       -3.9809270        3.2514400        2.3018390
H       -3.4324870        4.2252520        0.9200370
H       -4.8944470        3.2486620        0.7561390
H        0.6575750        1.2911950       -1.8437410
H        5.3143610        1.5877400       -0.4038240

19
(OAc)2Tl(CH3)
O        1.3347000       -0.9729490       -1.0540680
C        2.0812400       -1.1477510       -0.0341640
O        1.8873380       -0.4902560        1.0269560
C        3.1830140       -2.1587960       -0.1183670
H        2.7426000       -3.1567020       -0.2136650
H        3.8176090       -2.1270370        0.7684370
H        3.7813070       -1.9814470       -1.0165270
C       -0.0243760        2.8549190        0.0038530
H        0.9573190        3.1904600       -0.3318880
H       -0.8144880        3.1704480       -0.6783670
Tl       -0.0014740        0.6356910       -0.0031220
O       -1.8798270       -0.5128300       -1.0128700
C       -2.0661860       -1.1680340        0.0533100
O       -1.3190770       -0.9840260        1.0685380
C       -3.1706700       -2.1778310        0.1176030
H       -2.9533490       -2.9877180       -0.5862750
H       -4.1093410       -1.7152210       -0.2005500
H       -3.2775280       -2.5894640        1.1221890
H       -0.2279600        3.1711650        1.0276750

15
Tl(OAc)2-
O        2.0319200        0.5254090        1.0652880
C        2.1951760        1.1394300       -0.0245870
O        1.4778770        0.9545350       -1.0530440
C        3.3226490        2.1462090       -0.1363870
O       -2.0289010        0.5320960       -1.0575950
C       -2.1880810        1.1475900        0.0332040
O       -1.4645640        0.9664490        1.0567330
C       -3.3324000        2.1365720        0.1335260
H        2.9635470        3.0671920       -0.6070020
H        4.1052850        1.7369720       -0.7860250
H        3.7599110        2.3746760        0.8390260
H       -4.2553870        1.5855420        0.3510980
H       -3.1694180        2.8579120        0.9390200
H       -3.4794660        2.6602750       -0.8157850
Tl       -0.0004840       -0.9571520       -0.0005670

15
Tl(OAc)2+
O       -1.9696880        0.7508490        0.8031770
C       -2.6133480       -0.0034850        0.0044660
O       -1.9653050       -0.7597020       -0.7912700
C       -4.1011000        0.0101170       -0.0213340
O        1.9622820        0.8073520       -0.7490400
C        2.6129290        0.0117830        0.0042260
O        1.9722120       -0.7881960        0.7600430
C        4.1008260        0.0016420       -0.0221300
H       -4.4782870       -1.0024130       -0.1747280
H       -4.4148200        0.6207290       -0.8745620
H       -4.4977000        0.4447230        0.8956680
H        4.4786990        1.0104160       -0.1943730
H        4.4964360       -0.4173590        0.9029190
H        4.4144030       -0.6295150       -0.8605630
Tl        0.0001160       -0.0028310        0.0040860

15
Tl(OAc)2
O        2.0212270        0.2049320        0.9503180
C        2.1556810        0.9596800       -0.0593430
O        1.3736790        0.9048750       -1.0545870
C        3.2885970        1.9493370       -0.0890610
O       -2.0245280        0.2070900       -0.9336310
C       -2.1577150        0.9562060        0.0825090
O       -1.3754010        0.8946410        1.0750040
C       -3.2820910        1.9559980        0.0818760
H        3.7863260        2.0118930        0.8794560
H        2.9115940        2.9311860       -0.3874190
H        4.0098720        1.6287610       -0.8479430
H       -4.2228850        1.4466660       -0.1447970
H       -3.3528320        2.4693650        1.0416820
H       -3.1051830        2.6870310       -0.7132440
Tl       -0.0001670       -0.8122780       -0.0027220

15
(OAc)Tl(CH3)(H2O)+
O       -1.4912040       -0.4115020       -1.0661830
C       -2.1357960       -0.2388350        0.0168360
O       -1.5004220       -0.0180190        1.0966500
C       -3.6266060       -0.2737010        0.0081540
H       -3.9911700        0.6617050       -0.4295520
H       -4.0218310       -0.3707270        1.0197110
H       -3.9774800       -1.0925200       -0.6240700
Tl        0.5410040       -0.1316770        0.0063020
C        2.6951210       -0.6029440        0.0469000
H        3.1899690        0.2326080       -0.4474720
H        2.9617290       -0.6880130        1.1000360
H        2.8122760       -1.5417980       -0.4930340
O        0.1403220        2.2530660       -0.1734880
H       -0.4213330        2.6910050        0.4805150
H        0.8406270        2.8781120       -0.4038060

19
(OAc)Tl(CH3)+ Nucleophilic Substitution Functionalization with OAc-
C       -1.4404530       -0.9776250        0.0361660
H       -1.5325250       -1.5576740       -0.8822600
H       -1.5084480       -1.5857480        0.9383000
H       -2.0464820       -0.0590380        0.0575210
Tl        0.6851260       -0.2893630        0.0154450
O        2.2771130        1.4102250        0.0752580
C        3.2333380        0.5804930       -0.0436800
O        2.9825490       -0.6629440       -0.1360790
C        4.6471610        1.0572690       -0.0462090
C       -4.5459950        0.3512040       -0.0058630
C       -5.9628390        0.9105860       -0.1006910
O       -3.6139730        1.2028580        0.0618740
O       -4.4036530       -0.9003590        0.0031190
H        5.2527320        0.4454430       -0.7177800
H        5.0478440        0.9412900        0.9667310
H        4.7020120        2.1105620       -0.3241890
H       -6.1836120        1.5013540        0.7961220
H       -6.7128150        0.1206960       -0.2011490
H       -6.0374640        1.5917500       -0.9560320

22
(OAc)Tl(CH3)(H2O) Nucleophlic Substitution Functionalization with OAc
C       -1.8192680        0.4646410       -0.1235960
H       -1.9001670        0.8499000       -1.1339410
H       -2.1270950       -0.5633390        0.0606170
H       -1.9132950        1.1790190        0.6867220
Tl        0.5707520        0.1851730       -0.0504180
O        2.5614550       -0.5672850        1.1123760
C        3.1275080       -0.9038740        0.0269880
O        2.5524270       -0.7403010       -1.0920800
C        4.4868930       -1.5357950        0.0717920
C       -4.6729090       -0.4048130        0.0513740
C       -6.1946830       -0.4436530        0.0895560
O       -4.0626720       -1.4819420        0.2552750
O       -4.1351730        0.7224790       -0.1800630
H        5.0374710       -1.3405590       -0.8507350
H        4.3588670       -2.6198210        0.1685880
H        5.0503620       -1.1836540        0.9384240
H       -6.5606060       -1.1949720       -0.6187400
H       -6.6404290        0.5261350       -0.1463770
H       -6.5222580       -0.7565950        1.0874500
O        1.9806930        2.2726860        0.1705820
H        1.5932890        3.1565280        0.2031870
H        2.6538720        2.2442140        0.8632690

19
(OAc)2Tl(CH3) Reductive Substitution
O       -1.7224060        1.4510000       -0.7120510
C       -1.0403960        1.9936890        0.2236290
O       -0.6287910        1.3693860        1.2325120
C       -0.6689490        3.4439290        0.0498610
Tl       -0.2452750       -0.8978270        0.0082260
O        1.5695060        0.4613170       -1.0821330
C        2.3866110        0.2210840       -0.1450490
O        2.1044770       -0.5369090        0.8300020
C        3.7343200        0.8948580       -0.1806330
C       -3.0319760       -0.3438890       -0.2203220
H       -3.2562080       -0.1235210       -1.2564440
H       -3.3174190        0.3709290        0.5410390
H       -2.9427320       -1.3837490        0.0708980
H        4.1221330        0.9190890       -1.2025460
H        3.6101930        1.9327570        0.1495700
H        4.4452610        0.4006460        0.4847710
H        0.3714070        3.4885710       -0.2946650
H       -1.3043080        3.9440250       -0.6842650
H       -0.7209950        3.9588500        1.0137620

22
(OAc)2Tl(CH3) Nucleophilic Substitution Functionalization with Water
O       -1.4592000       -1.4034490       -1.0478820
C       -1.6504850       -2.1229090       -0.0186760
O       -1.0110250       -1.9650100        1.0570440
C       -2.7038210       -3.2014770       -0.1065030
O       -1.4398330        1.3930720        1.0680340
C       -1.6557000        2.1144910        0.0460770
O       -1.0417440        1.9587110       -1.0457400
C       -2.6694420        3.2278460        0.1625350
H       -3.6880200       -2.7339500       -0.2212620
H       -2.7093580       -3.8316010        0.7857740
H       -2.5352380       -3.8177740       -0.9953390
H       -2.1627390        4.1230630        0.5419780
H       -3.1004540        3.4719800       -0.8117590
H       -3.4595330        2.9667810        0.8716020
C        3.2284970       -0.0040220       -0.0040430
H        3.1108510        0.0629990        1.0707250
H        3.1270630       -0.9672630       -0.4885490
H        3.1313420        0.8920840       -0.6043720
Tl        0.3568470       -0.0008500       -0.0152710
O        5.0998000       -0.0129030       -0.0562620
H        5.4528420        0.8021610        0.3358390
H        5.4503740       -0.7465820        0.4744310

15
(OAc)Tl(CH3)+ Nucleophilic Substitution Functionalization with Water
O        2.0236530       -1.1052180        0.0216000
C        2.6483520        0.0000430        0.0083970
O        2.0333800        1.1088580       -0.0162770
C        4.1488620       -0.0198320        0.0400540
H        4.4755870       -0.3698440        1.0250810
H        4.5637990        0.9725590       -0.1433340
H        4.5268740       -0.7310470       -0.6996230
C       -2.8084010       -0.0150520        0.0209240
H       -2.8161970        0.9000390       -0.5589870
H       -2.8053980       -0.9760160       -0.4790050
H       -2.7921390        0.0260390        1.1033950
Tl       -0.1498290        0.0063990       -0.0131270
O       -4.8702150       -0.0968750        0.0822670
H       -5.2171550        0.6961790        0.5171140
H       -5.2266160       -0.0812740       -0.8183530

34
(OAc)Tl(CH3)+ Nucleophilic Substitution Functionalization with OAc- and Stablized with 5 H2O
C       -1.0982990       -0.8375910       -0.0415420
H       -1.2202840       -1.9125600        0.0187360
H       -1.1162800       -0.2495380        0.8674570
H       -1.1656680       -0.3460580       -1.0021510
Tl        1.3909100       -0.5703350       -0.0578770
O        3.1820140        0.8983550       -0.8794450
C        4.0712360        0.2500960       -0.2514640
O        3.7823740       -0.7634300        0.4558350
C        5.5102020        0.6689330       -0.3597050
C       -3.5636210        0.6631800       -0.0751500
C       -5.0381470        0.9884770       -0.0466640
O       -2.7431830        1.6075330       -0.1667250
O       -3.2441920       -0.5702820        0.0101270
H        6.0135020        0.0031760       -1.0697270
H        6.0125710        0.5611890        0.6050130
H        5.5972210        1.6948720       -0.7224760
H       -5.2750150        1.4740100        0.9072210
H       -5.6565480        0.0930840       -0.1520130
H       -5.2778160        1.6994530       -0.8435990
O       -3.6319990        4.2593920       -0.2574050
H       -3.3425660        3.3247850       -0.2093860
H       -4.1853670        4.3958080        0.5176460
O       -4.7711590       -2.5171030        1.3494750
H       -4.2412030       -1.7396020        1.0860060
H       -5.4766890       -2.1818150        1.9121130
O        0.0212510        1.9610490       -0.1894090
H        0.2794970        2.6754880       -0.7819320
H       -0.9600760        1.9051680       -0.2212080
O       -4.6853790       -2.6171420       -1.5098590
H       -4.1066490       -1.8614270       -1.3225220
H       -4.9808880       -2.8671490       -0.6187700
O        1.3496530        0.9979140        1.9857310
H        2.1314770        1.3213970        2.4484080
H        0.9438110        1.7580290        1.5298130

34
(OAc)Tl(CH3)+ Nucleophilic  Substitution with H2O and 4 Spectator H2O and 1 OAc-
O       -2.2796320        1.5057230        0.9432400
C       -3.1848980        1.6392310        0.0612280
O       -3.4051300        0.7551750       -0.8136820
C       -4.0208160        2.8909390        0.0870160
H       -4.6782270        2.8589070        0.9628080
H       -4.6317790        2.9812870       -0.8131920
H       -3.3783780        3.7694770        0.1961010
C        0.5650480       -2.1893410       -0.3791180
H        0.3689790       -3.0196440        0.2896350
H        0.2855150       -2.2655730       -1.4240060
H        0.9999760       -1.2750570        0.0031850
O        2.5208560       -2.6800990       -0.7341110
H        2.6143480       -3.3285820       -1.4453430
H        2.7302120       -1.7750680       -1.1078200
Tl       -1.5286380       -0.6830080        0.1132820
O        2.5133240       -0.1191890       -1.4447580
C        3.3218480        0.6975210       -0.9029950
O        4.1926210        0.3562680       -0.0581280
C        3.1861600        2.1578220       -1.2580570
H        4.1455720        2.6763320       -1.1780650
H        2.4966450        2.6221120       -0.5405930
H        2.7705370        2.2898290       -2.2609410
O       -0.1227890        0.6662480       -1.6366740
H       -0.2607060        1.6016910       -1.8220950
H        0.8473960        0.4981360       -1.6845900
O        5.9736410        2.1711520        1.0478140
H        5.4464870        2.8155960        1.5294080
H        5.3271280        1.5403270        0.6631770
O        2.8666140       -1.1241020        1.8331370
H        2.8295060       -2.0421230        1.5369640
H        3.4452810       -0.6718580        1.1774190
O        0.4203660        0.2066370        1.7742870
H        1.3091670       -0.1896530        1.9075300
H        0.5090150        1.1579960        1.8971140

12
(H2O)4 
O        2.6383680       -0.8759790        0.2799760
H        3.1422810       -1.0234870       -0.5255860
H        1.7508520       -0.5819880       -0.0165030
O       -1.9583730       -1.8318010        0.1261270
H       -2.7761770       -1.7802940       -0.3811030
H       -2.2322650       -1.8790230        1.0488860
O       -0.4725140        2.6384700        0.1166770
H       -1.2111960        3.0627980       -0.3338960
H       -0.5800130        2.8590060        1.0486830
O        0.1244980       -0.0433810       -0.5524690
H       -0.6205770       -0.6199820       -0.3007210
H       -0.1287450        0.8644950       -0.3022400

15
(H2O)5
O        4.5501870        0.7723710       -0.3469580
H        3.7365210        0.2307920       -0.3258710
H        4.3277200        1.5512610       -0.8652630
O        2.2874890       -0.8768660       -0.2025260
H        1.9736190       -1.2777550       -1.0194670
H        1.4934750       -0.5388480        0.2529960
O        0.0001500        0.1074660        1.1753940
H       -0.0005400       -0.1935020        2.0928800
H        0.0005420        1.0718150        1.2227370
O       -4.5513210        0.7710380       -0.3456120
H       -4.3304640        1.5507670       -0.8633440
H       -3.7369310        0.2305000       -0.3260130
O       -2.2864010       -0.8756030       -0.2049770
H       -1.4928270       -0.5377470        0.2514210
H       -1.9719510       -1.2745330       -1.0226520

6
Methanol
O        0.7460700        0.1231690       -0.0000010
H        1.1466360       -0.7528370        0.0000050
C       -0.6630940       -0.0202010        0.0000020
H       -1.0902890        0.9860020       -0.0002580
H       -1.0231610       -0.5488800       -0.8925420
H       -1.0231840       -0.5484370        0.8927920

11
Methyl Acetate
C        0.4629080        0.1704560       -0.0000370
O        0.2912700        1.3737970       -0.0000060
C        1.7883930       -0.5198190        0.0000190
H        1.8746540       -1.1623450        0.8817550
H        2.5929400        0.2163830       -0.0005300
H        1.8742890       -1.1633620       -0.8809970
O       -0.5458810       -0.7107420       -0.0000620
C       -1.8683090       -0.1630330        0.0000390
H       -2.0286970        0.4482780        0.8925330
H       -2.0289410        0.4480080       -0.8925990
H       -2.5453080       -1.0170200        0.0002530

7
OAc-
C       -0.1853960       -0.0005670       -0.0046650
C        1.3421820       -0.0457960       -0.0019400
O       -0.8051280       -1.0982680        0.0008670
O       -0.7104640        1.1469130        0.0008450
H        1.7422770        0.6014110       -0.7908130
H        1.7272120       -1.0614490       -0.1345880
H        1.7145320        0.3490490        0.9513340

7
OAc+
C        0.0701730        0.0003330       -0.0119880
C        1.4960080        0.0005980       -0.0084260
O       -0.9339920        0.7912280        0.0018170
O       -0.9333710       -0.7915220        0.0017580
H        1.8682930       -0.9056430       -0.4918460
H        1.8040150       -0.0179860        1.0495240
H        1.8695040        0.9203960       -0.4637940

7
OAc
C       -0.0903120        0.0001570       -0.0078820
C        1.3844630        0.0005290       -0.0034100
O       -0.8144410        1.0342730        0.0014820
O       -0.8134710       -1.0347780        0.0014890
H        1.7637780       -0.8908540       -0.5094920
H        1.7307920       -0.0160950        1.0355050
H        1.7638180        0.9068770       -0.4820270

19
OAc- Stablized with 4 H2O
C        0.1348570       -0.6044630        0.0151090
O       -1.0578060       -0.1830390        0.0072070
O        1.1545040        0.1399530        0.0165550
C        0.3708380       -2.0995640        0.0327920
H        0.8789470       -2.3736690        0.9646720
H       -0.5617810       -2.6643110       -0.0449990
H        1.0397410       -2.3794710       -0.7883060
O       -3.2318830       -1.8777050       -0.0779620
H       -3.5324490       -1.8877060       -0.9913450
H       -2.4514140       -1.2792950       -0.0643820
O        3.6351020       -1.0626900        0.1067740
H        2.7592580       -0.6148950        0.0729280
H        4.2864910       -0.3553480        0.1158090
O        0.9286080        2.9000820       -0.3839870
H        1.0589260        1.9369120       -0.2556830
H       -0.0111290        3.0160070       -0.1596020
O       -1.7879890        2.4310990        0.2674810
H       -2.0910110        2.5663770        1.1704870
H       -1.5340470        1.4779580        0.2044780

7
Protonated Methanol
C       -0.0395770        0.7763570        0.0000000
H       -0.5799700        1.0607290        0.8988350
H        0.9907520        1.1263070        0.0000000
H       -0.5799700        1.0607290       -0.8988350
O       -0.0395770       -0.7108100        0.0000000
H        0.3616310       -1.1097130        0.7962940
H        0.3616310       -1.1097130       -0.7962940

5
Methane
C        0.0000000        0.0000000        0.0000000
H        0.6309230        0.6309230        0.6309230
H       -0.6309230       -0.6309230        0.6309230
H       -0.6309230        0.6309230       -0.6309230
H        0.6309230       -0.6309230       -0.6309230

4
CH3
C        0.0000980        0.0000030       -0.0000320
H       -0.5514650        0.9327160        0.0000650
H       -0.5327060       -0.9435540        0.0000650
H        1.0835840        0.0108190        0.0000650

4
CH3+
C       -0.0000050       -0.0001090       -0.0001460
H       -0.9440760       -0.5484190        0.0002920
H        0.9477010       -0.5421830        0.0002920
H       -0.0035940        1.0912550        0.0002930

4
CH3-
C        0.0000090       -0.0000930       -0.1363650
H       -0.2250140        1.0030750        0.2725940
H       -0.7562700       -0.6960610        0.2727230
H        0.9812320       -0.3064560        0.2728760

3
H2O
O        0.0000000        0.0000000        0.1173150
H        0.0000000        0.7638450       -0.4692600
H        0.0000000       -0.7638450       -0.4692600

32
Dialkyl Dimer Structure 1
Tl       -2.0078330        0.2580650       -0.0014210
O       -0.1927610       -1.4265640       -0.3464760
O       -2.1006770       -2.3676990        0.2460970
C       -0.8790530       -2.4570680       -0.0140880
C       -0.1651840       -3.7789620        0.0417850
C       -1.8714830        0.5276780        2.2059660
H       -2.8666750        0.5818480        2.6537840
H       -1.3299630       -0.3405660        2.5963670
H       -1.3111810        1.4439180        2.4155950
C       -2.6137730        0.3357570       -2.1398980
H       -1.6841700        0.3859750       -2.7163690
H       -3.1575180       -0.5816090       -2.3818840
H       -3.2345840        1.2105030       -2.3465990
H        0.2163630       -4.0274650       -0.9543450
H       -0.8254020       -4.5763560        0.3882000
H        0.7027690       -3.7032450        0.7066020
Tl        2.0076830       -0.2580250       -0.0015330
O        0.1925970        1.4266470       -0.3462800
O        2.1007230        2.3676350        0.2458830
C        0.8790660        2.4571100       -0.0140450
C        0.1654510        3.7791290        0.0416500
C        1.8725540       -0.5278180        2.2059340
H        1.3317150        0.3406120        2.5968790
H        1.3118930       -1.4437960        2.4157280
H        2.8679980       -0.5826650        2.6531040
C        2.6137350       -0.3361470       -2.1399780
H        3.1523990        0.5838400       -2.3834270
H        3.2395280       -1.2077190       -2.3450900
H        1.6845780       -0.3926400       -2.7165540
H       -0.7036640        3.7033310        0.7049150
H       -0.2142220        4.0284420       -0.9549990
H        0.8253560        4.5761190        0.3896100

32
Dialkyl Dimer Structure 2
Tl        2.1367590       -0.0882350       -0.0327800
O       -0.7632560        1.9699210       -0.6526950
O        1.1047200        1.9974060        0.5836290
C        0.1468680        2.5706050       -0.0164720
C        0.0797390        4.0776050        0.0328750
C        2.3189400       -0.8270360        2.0603190
H        3.0964950       -1.5903860        2.1405160
H        2.5558820        0.0265610        2.7015210
H        1.3461360       -1.2447000        2.3406650
C        2.5308540        0.4049000       -2.1649730
H        1.7096200        1.0479280       -2.4954100
H        3.4862220        0.9246860       -2.2669350
H        2.5396380       -0.5226690       -2.7437190
H       -0.8561040        4.3836220        0.5127760
H        0.0593020        4.4741170       -0.9876940
H        0.9250340        4.5057770        0.5755680
Tl       -2.0883960        0.0219370        0.0992480
O        0.0023600       -1.1889630       -0.4771950
O       -1.5916420       -2.6184350        0.0696840
C       -0.4079450       -2.3892160       -0.2460740
C        0.6044790       -3.4956720       -0.3540780
C       -1.5833350        0.2284500        2.2615340
H       -0.6699480        0.8305220        2.3217090
H       -2.3929060        0.7116380        2.8138180
H       -1.4010570       -0.7744630        2.6603310
C       -3.1784520       -0.0826630       -1.8378680
H       -4.1730900       -0.5123430       -1.6960570
H       -3.2557350        0.9247830       -2.2553470
H       -2.5863060       -0.7214420       -2.5007020
H        0.1205240       -4.4736520       -0.3892940
H        1.2612500       -3.4658320        0.5248830
H        1.2333050       -3.3552550       -1.2394810

32
Dialkyl Dimer Structure 3
Tl        2.0912640        0.0234370       -0.0022980
O        0.1311600       -1.3998190       -0.1933430
O       -1.5344440       -2.8235090        0.0915170
C       -0.3143470       -2.5892840        0.0154280
C        0.7166380       -3.6735510        0.1809860
C        2.6377590       -0.1598880       -2.1453010
H        3.4299500        0.5448250       -2.4070150
H        2.9616280       -1.1859740       -2.3391710
H        1.7251570        0.0617780       -2.7072530
C        2.0616430        0.1586990        2.2165250
H        1.4383190       -0.6667900        2.5754330
H        3.0701360        0.0836100        2.6284190
H        1.6090180        1.1173440        2.4881500
H        1.2812120       -3.4895640        1.1036620
H        1.4333470       -3.6385370       -0.6470660
H        0.2573560       -4.6626640        0.2344100
Tl       -1.9404790       -0.0144020       -0.0015610
O        0.1170970        1.4221350       -0.3383800
O       -1.6181600        2.7261430        0.0735810
C       -0.3901800        2.5756570       -0.0801630
C        0.5658480        3.7319840        0.0345300
C       -2.5473410       -0.0790780       -2.1427660
H       -1.6597460       -0.3884380       -2.7050920
H       -3.3552720       -0.7993400       -2.2949460
H       -2.8636750        0.9181320       -2.4611860
C       -1.9129090        0.0154650        2.2277140
H       -2.8767220        0.3363200        2.6310580
H       -1.6694150       -0.9900720        2.5840340
H       -1.1303480        0.7208070        2.5277940
H        0.0396380        4.6709950        0.2167250
H        1.1614020        3.8126290       -0.8809690
H        1.2665070        3.5434590        0.8568650


*This structure has multiple negative vibrational frequencies.

32
Dialkyl Dimer Structure 4
Tl       -1.1766050       -1.8220260        0.0000000
O       -0.1016660        1.0964820        1.9314620
O        0.0830240       -1.1348460        1.9551950
C        0.0119340       -0.0121810        2.5313720
C        0.0830240        0.0258230        4.0376230
C       -2.7211540       -0.2171980        0.0000000
H       -3.3385450       -0.3090050       -0.8974900
H       -3.3385450       -0.3090050        0.8974900
H       -2.1883740        0.7383370        0.0000000
C       -0.1590130       -3.8002230        0.0000000
H        0.9152980       -3.5891290        0.0000000
H       -0.4321170       -4.3609440        0.8973270
H       -0.4321170       -4.3609440       -0.8973270
H       -0.7060460        0.6731330        4.4323430
H        1.0402340        0.4682230        4.3360570
H        0.0013290       -0.9725790        4.4722590
Tl        1.1633440        1.8247690        0.0000000
O        0.0830240       -1.1348460       -1.9551950
O       -0.1016660        1.0964820       -1.9314620
C        0.0119340       -0.0121810       -2.5313720
C        0.0830240        0.0258230       -4.0376230
C        0.1335200        3.7951850        0.0000000
H       -0.9392440        3.5765730        0.0000000
H        0.4032900        4.3574380        0.8972880
H        0.4032900        4.3574380       -0.8972880
C        2.6989060        0.2113780        0.0000000
H        3.3170020        0.2983670       -0.8974810
H        3.3170020        0.2983670        0.8974810
H        2.1613930       -0.7419250        0.0000000
H       -0.7060460        0.6731330       -4.4323430
H        0.0013290       -0.9725790       -4.4722590
H        1.0402340        0.4682230       -4.3360570

23
[(OAc)2Tl(CH3)2]-
O        1.6093360        1.4221060       -0.0466270
O        2.7367050       -0.4966180        0.0061810
C        2.6964050        0.7597710       -0.0187530
C        3.9836220        1.5530490        0.0004660
C        0.0228390       -0.8649940        2.2056080
H        0.1290270       -1.9351750        2.4062630
H        0.8703690       -0.3242170        2.6393850
H       -0.9157040       -0.4994570        2.6344840
C       -0.0221630       -0.8749680       -2.2024200
H       -0.8755300       -0.3447250       -2.6377170
H        0.9122470       -0.5018420       -2.6338190
H       -0.1175310       -1.9470600       -2.3982450
H        4.0555680        2.1002850        0.9473220
H        3.9789760        2.2990410       -0.8008260
H        4.8576370        0.9055210       -0.1028010
Tl        0.0000530       -0.4589500        0.0006600
O       -1.6095330        1.4219800        0.0401820
C       -2.6967250        0.7596910        0.0165820
O       -2.7372960       -0.4967710       -0.0031510
C       -3.9839130        1.5529800       -0.0047560
H       -4.0619890        2.0865320       -0.9589540
H       -3.9741490        2.3102720        0.7857480
H       -4.8573030        0.9070010        0.1127020

19
(OAc)Tl(CH3)2 and H2O Protonolysis TS
Tl       -0.5204040       -0.1626450       -0.0183580
O        1.6720750       -0.4378170        1.0580640
O        1.5701050        0.0959940       -1.0822170
C        2.2464170       -0.1672780       -0.0332570
C        3.7425920       -0.1419250       -0.1254380
C       -1.7806910       -1.9907380        0.1421450
H       -1.8785650       -2.4044240       -0.8627830
H       -1.2654830       -2.6819580        0.8105380
H       -2.7486710       -1.6899830        0.5449340
C       -0.4930820        2.0471970        1.3304500
H       -0.6404670        1.3355190        2.1568400
H        0.5438970        2.3980090        1.3804210
H       -1.1702100        2.8806430        1.5567050
H        4.0726690       -0.8274420       -0.9118460
H        4.2038580       -0.4173200        0.8241310
H        4.0688540        0.8621750       -0.4145800
O       -1.2232870        1.7356160       -1.1803280
H       -0.6114420        2.0641750       -1.8521390
H       -0.8642870        2.0209500        0.0072210

15
(OAc)Tl(CH3)OH
Tl        0.6050390        0.0425870       -0.0000340
O       -1.5255390       -0.1213690        1.1057340
O       -1.5256400       -0.1211820       -1.1052780
C       -2.1473510       -0.1718090        0.0002800
C       -3.6384370       -0.3316430       -0.0001030
C        1.8003620       -1.8183660       -0.0000230
H        2.4168410       -1.8185910        0.8998120
H        1.0919080       -2.6479350        0.0012060
H        2.4150460       -1.8197320       -0.9010850
H       -3.8710660       -1.4026000       -0.0099050
H       -4.0779300        0.1166630       -0.8938040
H       -4.0773920        0.1010590        0.9014360
O        0.5040130        2.1664530        0.0000490
H        1.3842820        2.5612640        0.0001280

19
(OAc)Tl(CH3)2 Reductive Substitution TS with coordinated H2O
Tl       -1.3227520       -0.2805520       -0.0000270
C        1.2394000       -1.0731940       -0.0000700
O        3.2531400       -1.1138570        0.0000220
H        1.2626060       -0.5368650       -0.9364570
H        1.2625230       -0.5366970        0.9362190
C        3.7254370        0.0733640        0.0001120
C        5.2345030        0.1898960        0.0002010
C       -3.1830800        1.1798440        0.0005340
H       -3.7891970        1.0087820       -0.8966210
H       -2.8006710        2.2080900        0.0015180
H        1.1477820       -2.1510380        0.0000010
H       -3.7899140        1.0073160        0.8969200
O        3.0521150        1.1295360        0.0001540
H        5.7225460       -0.7872450       -0.0001260
H        5.5525320        0.7573260       -0.8808670
H        5.5524530        0.7566620        0.8817280
O        0.3655560        1.7855950       -0.0009900
H        0.2189020        2.7369290        0.0020150
H        1.3393080        1.6318250       -0.0002970

19
(OAc)Tl(CH3)2 C-O Reductive Elimination TS with Coordinated H2O
Tl       -0.6491190       -0.3796320       -0.0460220
O        1.9185200       -0.3792160        0.7551160
C        2.0168660       -1.8347140       -0.7699430
C        2.1121270        0.7947120        0.2490750
O        1.1539440        1.5411030       -0.0483710
C        3.5307790        1.2035030       -0.0332120
H        1.3660200       -2.6438010       -0.4617840
H        3.0396540       -1.8539730       -0.4198860
C       -1.6095750        0.5864530        1.9249630
H       -0.8652970        0.4683610        2.7225300
H       -1.7800870        1.6501890        1.7186960
H        1.8091020       -1.3598390       -1.7228230
H       -2.5477150        0.0911030        2.1975850
H        3.5914300        2.2435420       -0.3608360
H        4.1530880        1.0530510        0.8543970
H        3.9391140        0.5581990       -0.8221360
O       -2.0003090        1.6450400       -1.3343950
H       -2.7959500        1.9843640       -0.9072820
H       -2.2091590        1.6038580       -2.2747550

19
(OAc)Tl(CH3)2 C-C Reductive Elimination TS with coordinated H2O
Tl        0.6535930       -0.1732900       -0.3820980
C        1.9893920        0.4293440        1.9553640
C        0.9870490        2.4352200        0.1619260
H        2.5801830        0.6753120        1.0879270
H        0.9078250        0.4695850        1.9931760
O       -1.7703080        0.2325440       -1.0598000
O       -1.5186170        0.0994910        1.1462540
C       -2.2249500        0.3301190        0.1168840
C       -3.6567640        0.7570340        0.3171310
H        1.8622420        2.6775490       -0.4389420
H        0.0318680        2.5500840       -0.3534640
H        2.5064590        0.3541730        2.9110450
H        0.9947410        2.8603270        1.1600010
H       -4.2090360        0.7697180       -0.6249350
H       -3.6691000        1.7631060        0.7512660
H       -4.1501750        0.0915990        1.0321390
O       -0.6020350       -2.4629480        0.6275760
H       -1.1088880       -1.8195180        1.1549250
H       -0.1278570       -3.0184620        1.2567020

22
(OAc)Tl(CH3)2 Reductive Substitution with H2O and coordinated H2O
Tl        0.5835550       -0.6847390       -0.1655630
C       -2.3724320       -1.2385630        0.1769980
O       -4.1063300       -1.2874160        0.2350610
O       -0.8475810        1.3792260       -1.2169710
C       -0.7807100        2.0924440       -0.1798050
O       -0.2748100        1.6944810        0.9130850
C       -1.3163020        3.5068870       -0.2244170
H       -1.9133740        3.7176330        0.6684950
H       -1.9126580        3.6845040       -1.1228400
H       -0.4720190        4.2062830       -0.2196240
H       -2.1106180       -1.1719350        1.2283880
H       -2.2570440       -0.3410310       -0.4262850
H       -2.2020540       -2.1904820       -0.3129450
H       -4.4216010       -2.0375630        0.7687650
H       -4.4649910       -0.4789470        0.6408740
C        2.5825620        0.4267980       -0.9569700
H        2.5119850        1.4882920       -0.6776250
H        3.4756500       -0.0130360       -0.4908140
H        2.6744620        0.3490280       -2.0490520
O        1.6712680        0.4287150        2.3702100
H        1.0551200        1.0879180        1.9959530
H        2.5500970        0.7177140        2.1013950

15
Tl(CH3)2+ Reductive Substitution TS with Coordinated H2O
Tl       -0.3755340       -0.2488330       -0.0071540
C        2.6630710       -0.0042410       -0.0119500
O        4.4201450        0.1380620       -0.0681670
H        2.4809450        0.0510570        1.0555380
H        2.5807430       -0.9730070       -0.4904460
H        2.4276100        0.8668780       -0.6121040
H        4.7170410        0.9707520        0.3372460
H        4.8447000       -0.5835820        0.4267170
O       -1.1717410        2.3107840        0.0625760
H       -0.6752870        3.0789230       -0.2428230
H       -2.0971910        2.4955610       -0.1389000
C       -2.7469850       -0.5786320        0.0378150
H       -3.1592630       -0.0272210        0.8940990
H       -3.1773570       -0.1769970       -0.8898510
H       -3.0074110       -1.6404280        0.1295050


