13
PhCC- (1) opt@wB97X-D/aug-cc-pVTZ, -1 1: Eel(PWPB95-D4/aug-cc-pVQZ)=-307.707044903873; ZPVE(wB97X-D/aug-cc-pVTZ)=0.097854; Eel(wB97X-D/aug-cc-pVTZ)=-307.7800666; Eel(DLPNO-CCSD(T)/aug-cc-pVTZ)=-307.223797047457
C        1.4349930       -1.1950030       -0.0000010
C        0.0512340       -1.1972660        0.0000000
C       -0.6905470       -0.0000010        0.0000020
C        0.0512330        1.1972660        0.0000010
C        1.4349920        1.1950040        0.0000000
C        2.1447410        0.0000000        0.0000000
C       -2.1087100        0.0000000        0.0000000
C       -3.3475990        0.0000000       -0.0000010
H        3.2273220        0.0000010       -0.0000010
H       -0.4935600        2.1318770        0.0000010
H        1.9688890        2.1384860       -0.0000010
H       -0.4935590       -2.1318780       -0.0000010
H        1.9688910       -2.1384850       -0.0000020
13
PhCC radical at anion geometry opt@wB97X-D/aug-cc-pVTZ, 0 2: Eel(PWPB95-D4/aug-cc-pVQZ)=-307.588371918387; Eel(wB97X-D/aug-cc-pVTZ)=-307.6661894; Eel(DLPNO-CCSD(T)/aug-cc-pVTZ)=-307.105201356359
C        1.4349930       -1.1950030       -0.0000010
C        0.0512340       -1.1972660        0.0000000
C       -0.6905470       -0.0000010        0.0000020
C        0.0512330        1.1972660        0.0000010
C        1.4349920        1.1950040        0.0000000
C        2.1447410        0.0000000        0.0000000
C       -2.1087100        0.0000000        0.0000000
C       -3.3475990        0.0000000       -0.0000010
H        3.2273220        0.0000010       -0.0000010
H       -0.4935600        2.1318770        0.0000010
H        1.9688890        2.1384860       -0.0000010
H       -0.4935590       -2.1318780       -0.0000010
H        1.9688910       -2.1384850       -0.0000020
13
PhCC radical opt@wB97X-D/aug-cc-pVTZ, 0 2: Eel(PWPB95-D4/aug-cc-pVQZ)=-307.591900738959; ZPVE(wB97X-D/aug-cc-pVTZ)=0.097993; Eel(wB97X-D/aug-cc-pVTZ)=-307.6693089; Eel(DLPNO-CCSD(T)/aug-cc-pVTZ)=-307.109301909144
C       -1.4270530       -1.2102270        0.0000010
C       -0.0501960       -1.2171030        0.0000010
C        0.6657360       -0.0000000        0.0000000
C       -0.0501960        1.2171030       -0.0000000
C       -1.4270530        1.2102270       -0.0000000
C       -2.1151080        0.0000010        0.0000010
C        2.0591330       -0.0000010        0.0000000
C        3.3306490       -0.0000010       -0.0000010
H       -3.1966230        0.0000010        0.0000010
H        0.5050580        2.1439570       -0.0000010
H       -1.9738620        2.1423700       -0.0000000
H        0.5050570       -2.1439570        0.0000010
H       -1.9738630       -2.1423690        0.0000010
13
PhCC- (1) opt@M06-2X-D3/aug-cc-pVTZ, -1 1: Eel(DLPNO-CCSD(T)/aug-cc-pVTZ)=-307.223931889429; ZPVE(M06-2X-D3/aug-cc-pVTZ)=0.097707; Eel(M06-2X-D3/aug-cc-pVTZ)=-307.7752374
C        1.4361810       -1.1961040       -0.0000010
C        0.0515070       -1.1980260       -0.0000010
C       -0.6910900       -0.0000000       -0.0000020
C        0.0515060        1.1980260       -0.0000000
C        1.4361800        1.1961050        0.0000000
C        2.1469590        0.0000000       -0.0000010
C       -2.1107990       -0.0000010        0.0000000
C       -3.3509200       -0.0000010        0.0000020
H        3.2291490        0.0000010       -0.0000000
H       -0.4952160        2.1314540        0.0000010
H        1.9700390        2.1393560        0.0000010
H       -0.4952150       -2.1314540       -0.0000010
H        1.9700400       -2.1393550       -0.0000010
13
PhCC radical at anion geometry opt@M06-2X-D3/aug-cc-pVTZ, 0 2: Eel(DLPNO-CCSD(T)/aug-cc-pVTZ)=-307.10542198538; Eel(M06-2X-D3/aug-cc-pVTZ)=-307.6546209 
C        1.4361810       -1.1961040       -0.0000010
C        0.0515070       -1.1980260       -0.0000010
C       -0.6910900       -0.0000000       -0.0000020
C        0.0515060        1.1980260       -0.0000000
C        1.4361800        1.1961050        0.0000000
C        2.1469590        0.0000000       -0.0000010
C       -2.1107990       -0.0000010        0.0000000
C       -3.3509200       -0.0000010        0.0000020
H        3.2291490        0.0000010       -0.0000000
H       -0.4952160        2.1314540        0.0000010
H        1.9700390        2.1393560        0.0000010
H       -0.4952150       -2.1314540       -0.0000010
H        1.9700400       -2.1393550       -0.0000010
13
PhCC radical opt@M06-2X-D3/aug-cc-pVTZ, 0 2: Eel(DLPNO-CCSD(T)/aug-cc-pVTZ)=-307.109556819325; ZPVE(M06-2X-D3/aug-cc-pVTZ)=0.097843; Eel(M06-2X-D3/aug-cc-pVTZ)=-307.6577442
C        1.4285260       -1.2113360       -0.0000010
C        0.0501370       -1.2175470       -0.0000010
C       -0.6636600       -0.0000000        0.0000000
C        0.0501370        1.2175470        0.0000000
C        1.4285250        1.2113370        0.0000000
C        2.1167050        0.0000010       -0.0000010
C       -2.0612200       -0.0000010        0.0000000
C       -3.3345510       -0.0000010        0.0000000
H        3.1983170        0.0000010       -0.0000010
H       -0.5077270        2.1431050        0.0000010
H        1.9754290        2.1434760        0.0000000
H       -0.5077250       -2.1431060       -0.0000010
H        1.9754300       -2.1434750       -0.0000020
13
PhCC- (1) opt@MN15-D3(BJ)/aug-cc-pVTZ, -1 1: Eel(DLPNO-CCSD(T)/aug-cc-pVTZ)=-307.224131435105; ZPVE(MN15-D3(BJ)/aug-cc-pVTZ)=0.0971; Eel(MN15-D3(BJ)/aug-cc-pVTZ)=-307.5142908
C       -3.3553870       -0.0000040       -0.0000020
C       -2.1127770       -0.0000010       -0.0000010
C       -0.6939440       -0.0000000       -0.0000000
C        0.0515970        1.1977250       -0.0000770
C        0.0515990       -1.1977240        0.0000770
C        1.4371010        1.1962470       -0.0000760
H       -0.4949050        2.1319670       -0.0001370
C        1.4371020       -1.1962450        0.0000780
H       -0.4949020       -2.1319670        0.0001370
C        2.1498550        0.0000010        0.0000010
H        1.9701900        2.1404840       -0.0001360
H        1.9701920       -2.1404810        0.0001390
H        3.2326020        0.0000020        0.0000020
13
PhCC radical at anion geometry opt@MN15-D3(BJ)/aug-cc-pVTZ, 0 2: Eel(DLPNO-CCSD(T)/aug-cc-pVTZ)=-307.1057336; Eel(MN15-D3(BJ)/aug-cc-pVTZ)=-307.3983337 
C       -3.3553870       -0.0000040       -0.0000020
C       -2.1127770       -0.0000010       -0.0000010
C       -0.6939440       -0.0000000       -0.0000000
C        0.0515970        1.1977250       -0.0000770
C        0.0515990       -1.1977240        0.0000770
C        1.4371010        1.1962470       -0.0000760
H       -0.4949050        2.1319670       -0.0001370
C        1.4371020       -1.1962450        0.0000780
H       -0.4949020       -2.1319670        0.0001370
C        2.1498550        0.0000010        0.0000010
H        1.9701900        2.1404840       -0.0001360
H        1.9701920       -2.1404810        0.0001390
H        3.2326020        0.0000020        0.0000020
13
PhCC radical opt@MN15-D3(BJ)/aug-cc-pVTZ, 0 2: Eel(DLPNO-CCSD(T)/aug-cc-pVTZ)=-307.109676283536; ZPVE(MN15-D3(BJ)/aug-cc-pVTZ)=0.097435; Eel(MN15-D3(BJ)/aug-cc-pVTZ)=-307.4014537
C       -3.3360290        0.0000170       -0.0000010
C       -2.0608640       -0.0000050       -0.0000010
C       -0.6658110       -0.0000030       -0.0000000
C        0.0510500        1.2188620       -0.0000780
C        0.0510520       -1.2188660        0.0000780
C        1.4295390        1.2129060       -0.0000770
H       -0.5083080        2.1434220       -0.0001380
C        1.4295410       -1.2129070        0.0000790
H       -0.5083040       -2.1434270        0.0001380
C        2.1187570        0.0000000        0.0000010
H        1.9769870        2.1446590       -0.0001360
H        1.9769910       -2.1446600        0.0001390
H        3.2000890        0.0000010        0.0000020
13
PhCC- (1) opt@wB97X-D/6-311++G**, -1 1: Eel(DLPNO-CCSD(T)/aug-cc-pVTZ)=-307.224289873318; ZPVE(wB97X-D/wB97X-D/6-311++G**)=0.097501; Eel(wB97X-D/wB97X-D/6-311++G**)=-307.7518968 
C        0.0000000        1.2004350       -0.0468580
C        0.0000000        1.1982150       -1.4343490
C        0.0000000        0.0000000       -2.1459840
C       -0.0000000       -1.1982150       -1.4343490
C       -0.0000000       -1.2004350       -0.0468580
C       -0.0000000        0.0000000        0.6964870
H        0.0000000        2.1368260        0.5002140
H        0.0000000        2.1442490       -1.9695060
H        0.0000000        0.0000000       -3.2313980
H       -0.0000000       -2.1442490       -1.9695060
H       -0.0000000       -2.1368260        0.5002140
C       -0.0000000       -0.0000000        2.1167010
C       -0.0000000       -0.0000000        3.3596960
13
PhCC radical at anion geometry opt@wB97X-D/6-311++G**, 0 2: Eel(DLPNO-CCSD(T)/aug-cc-pVTZ)=-307.1060113; Eel(wB97X-D/6-311++G**)=-307.6368546
C        0.0000000        1.2004350       -0.0468580
C        0.0000000        1.1982150       -1.4343490
C        0.0000000        0.0000000       -2.1459840
C       -0.0000000       -1.1982150       -1.4343490
C       -0.0000000       -1.2004350       -0.0468580
C       -0.0000000        0.0000000        0.6964870
H        0.0000000        2.1368260        0.5002140
H        0.0000000        2.1442490       -1.9695060
H        0.0000000        0.0000000       -3.2313980
H       -0.0000000       -2.1442490       -1.9695060
H       -0.0000000       -2.1368260        0.5002140
C       -0.0000000       -0.0000000        2.1167010
C       -0.0000000       -0.0000000        3.3596960
13
PhCC radical opt@wB97X-D/6-311++G**, 0 2: Eel(DLPNO-CCSD(T)/aug-cc-pVTZ)=-307.1098534; ZPVE(wB97X-D/6-311++G**)=0.097844; Eel(wB97X-D/6-311++G**)=-307.6399688
C        0.0000000        1.2204770       -0.0498480
C        0.0000000        1.2134550       -1.4304730
C        0.0000000       -0.0000000       -2.1202730
C        0.0000000       -1.2134550       -1.4304730
C       -0.0000000       -1.2204770       -0.0498480
C       -0.0000000        0.0000000        0.6674880
H        0.0000000        2.1493800        0.5072900
H        0.0000000        2.1480480       -1.9785290
H        0.0000000       -0.0000000       -3.2045720
H        0.0000000       -2.1480480       -1.9785290
H       -0.0000000       -2.1493800        0.5072900
C       -0.0000000        0.0000000        2.0631240
C       -0.0000000        0.0000000        3.3386490
5
CH3I, 0 1: Eel(PWPB95-D4/aug-cc-pVQZ(PP))=-335.4404294; ZPVE(wB97X-D/aug-cc-pVTZ(PP))=0.036787; Eel(wB97X-D/aug-cc-pVTZ(PP))=-335.7052441
I        3.7360810        0.0800890        0.0116710
C        1.5990310        0.0087600        0.0030280
H        1.2887460       -0.5231810       -0.8883150
H        1.2811620       -0.5122850        0.8981280
H        1.2333100        1.0285320       -0.0047450
18
IMC1, -1 1: Eel(PWPB95-D4/aug-cc-pVQZ(PP))=-643.163894152207; ZPVE(wB97X-D/aug-cc-pVTZ(PP))=0.13525; Eel(wB97X-D/aug-cc-pVTZ(PP))=-643.5013265
I        3.7674630        0.0810690        0.0118950
C        1.5869100        0.0083340        0.0029080
H        1.2822250       -0.5224010       -0.8868180
H        1.2748910       -0.5115120        0.8965480
H        1.2268410        1.0264250       -0.0047660
C       -1.4330400       -0.0718230       -0.0121290
C       -2.6682750       -0.0514090       -0.0097650
C       -4.0888760       -0.0274660       -0.0067950
C       -4.8156780        0.4687050        1.0901290
C       -4.8369360       -0.4983060       -1.1005650
C       -6.1994670        0.4918810        1.0911490
H       -4.2624240        0.8365690        1.9437290
C       -6.2207040       -0.4734820       -1.0958260
H       -4.3003450       -0.8850280       -1.9564660
C       -6.9180120        0.0215180       -0.0009000
H       -6.7251050        0.8819580        1.9548590
H       -6.7631390       -0.8449660       -1.9573460
H       -8.0002850        0.0403670        0.0012840
18
TS1, -1 1: Eel(PWPB95-D4/aug-cc-pVQZ(PP))=-643.161217353499; ZPVE(wB97X-D/aug-cc-pVTZ(PP))=0.135288; Eel(wB97X-D/aug-cc-pVTZ(PP))=-643.4957511
I        3.9584330        0.0037610        0.0029790
C        1.5097040        0.0012490       -0.0023620
H        1.3660440       -0.5332210       -0.9202500
H        1.3619740       -0.5260960        0.9190820
H        1.3621000        1.0629670       -0.0065550
C       -0.9009220       -0.0009470       -0.0062290
C       -2.1288960       -0.0008290       -0.0049300
C       -3.5530810       -0.0006150       -0.0032960
C       -4.2826240        0.4838170        1.0932580
C       -4.2853970       -0.4847850       -1.0981050
C       -5.6668810        0.4832760        1.0931740
H       -3.7359200        0.8612420        1.9466680
C       -5.6696480       -0.4837780       -1.0947180
H       -3.7408800       -0.8623740       -1.9528400
C       -6.3737130       -0.0001360        0.0000680
H       -6.2004640        0.8642420        1.9554760
H       -6.2054140       -0.8645620       -1.9557460
H       -7.4559750        0.0000420        0.0013560
18
IMC2, -1 1: Eel(PWPB95-D4/aug-cc-pVQZ(PP))=-643.262652878288; ZPVE(wB97X-D/aug-cc-pVTZ(PP))=0.138963; Eel(wB97X-D/aug-cc-pVTZ(PP))=-643.6041056
I        4.0166930        0.0370780       -0.0477340
C        0.1909100       -0.0108280        0.0113960
H        0.5992070       -0.6612090       -0.7602370
H        0.5911380       -0.3513810        0.9650800
H        0.5946030        0.9852830       -0.1654070
C       -1.2634290       -0.0103760        0.0067540
C       -2.4654890       -0.0082100        0.0033390
C       -3.8934120       -0.0049200       -0.0005090
C       -4.6099990        0.4545870        1.1079210
C       -4.6063720       -0.4609130       -1.1127300
C       -5.9942990        0.4568740        1.1018270
H       -4.0651520        0.8090300        1.9717650
C       -5.9906630       -0.4565520       -1.1138700
H       -4.0587550       -0.8175480       -1.9739120
C       -6.6916900        0.0018230       -0.0078410
H       -6.5318970        0.8164730        1.9693180
H       -6.5254250       -0.8133230       -1.9842740
H       -7.7734560        0.0045080       -0.0107230
17
PhCC-CH3 (2), 0 1: Eel(PWPB95-D4/aug-cc-pVQZ)=-347.61789788528; ZPVE(wB97X-D/aug-cc-pVTZ)=0.138995; Eel(wB97X-D/aug-cc-pVTZ)=-347.7102451
C        0.1904640       -0.0102070        0.0116400
H        0.5794810       -0.6608010       -0.7714630
H        0.5741210       -0.3643580        0.9685330
H        0.5798160        0.9940040       -0.1579310
C       -1.2646570       -0.0086480        0.0067850
C       -2.4643050       -0.0065600        0.0031510
C       -3.8947380       -0.0038800       -0.0006690
C       -4.6051530        0.4571660        1.1089520
C       -4.6011810       -0.4623100       -1.1139140
C       -5.9892130        0.4583970        1.1024920
H       -4.0613900        0.8130150        1.9728040
C       -5.9852330       -0.4585980       -1.1144510
H       -4.0543810       -0.8199170       -1.9751180
C       -6.6835650        0.0011230       -0.0077240
H       -6.5282160        0.8180640        1.9683260
H       -6.5211340       -0.8162500       -1.9830400
H       -7.7648960        0.0030800       -0.0104750
1
I-, -1 1: Eel(PWPB95-D4/aug-cc-pVQZ(PP))=-295.635150966963; ZPVE(wB97X-D/aug-cc-pVTZ(PP))=0; Eel(wB97X-D/aug-cc-pVTZ(PP))=-295.8842869
I        0.0000000       -0.0000000        0.0000000
9
C3H5I, 0 1: Eel(PWPB95-D4/aug-cc-pVQZ(PP))=-412.811956759083; ZPVE(wB97X-D/aug-cc-pVTZ(PP))=0.070964; Eel(wB97X-D/aug-cc-pVTZ(PP))=-413.0983263
I       -0.8978630       -0.0826830        0.0017330
C        1.0277930        0.9121220       -0.0822220
C        2.1041360        0.0555340        0.4704840
H        0.8785430        1.8195190        0.4944300
C        3.0949200       -0.4391220       -0.2562200
H        1.1844410        1.1563420       -1.1277910
H        2.0530270       -0.1556140        1.5326850
H        3.8695100       -1.0471870        0.1897050
H        3.1631170       -0.2530850       -1.3212540
22
IMC3, -1 1: Eel(PWPB95-D4/aug-cc-pVQZ(PP))=-720.538340315202; ZPVE(wB97X-D/aug-cc-pVTZ(PP))=0.169659; Eel(wB97X-D/aug-cc-pVTZ(PP))=-720.8981418
I        2.9701070        0.9351130       -0.4187370
C        1.1220050       -0.0893910        0.1393580
H        0.3311050        0.6653320        0.0981130
H        1.3169750       -0.3856110        1.1658620
C       -1.7961720        1.5253120        0.0404450
C       -2.7611690        0.7732720       -0.1386850
C       -3.8331650       -0.1320100       -0.3633250
C       -3.6713050       -1.5158040       -0.1713240
C       -5.0971940        0.3056740       -0.7958020
C       -4.7084150       -2.4033430       -0.4003020
H       -2.7068710       -1.8759420        0.1614510
C       -6.1319450       -0.5851580       -1.0216560
H       -5.2448460        1.3659360       -0.9509150
C       -5.9496430       -1.9487520       -0.8272490
H       -4.5469480       -3.4632340       -0.2427710
H       -7.0932880       -0.2120280       -1.3546860
H       -6.7600590       -2.6439530       -1.0049830
C        0.8765250       -1.2460280       -0.7548800
H        1.6112520       -2.0459660       -0.7397820
C       -0.1962140       -1.3356980       -1.5298890
H       -0.9421060       -0.5480820       -1.5373420
H       -0.3607470       -2.2093920       -2.1482720
22
TS2, -1 1: Eel(PWPB95-D4/aug-cc-pVQZ(PP))=-720.530529837026; ZPVE(wB97X-D/aug-cc-pVTZ(PP))=0.169026; Eel(wB97X-D/aug-cc-pVTZ(PP))=-720.8858533
I        3.5636680        2.1129630        1.1462990
C        1.2253740        1.3771540        0.5837440
H        0.9223590        2.3215840        0.1725260
H        0.9858710        1.2003260        1.6107420
C       -1.2034150        0.9622830        0.5467890
C       -2.3874810        0.6637790        0.4147120
C       -3.7605920        0.3224210        0.2575490
C       -4.3199550       -0.7820370        0.9185300
C       -4.6114280        1.0762510       -0.5655780
C       -5.6551770       -1.1125640        0.7636420
H       -3.6803820       -1.3754880        1.5575860
C       -5.9461830        0.7427570       -0.7178440
H       -4.1988180        1.9313580       -1.0834230
C       -6.4811460       -0.3541650       -0.0553950
H       -6.0562500       -1.9714950        1.2878690
H       -6.5764430        1.3453190       -1.3605610
H       -7.5249310       -0.6137670       -0.1754120
C        1.4720220        0.2448770       -0.3139090
H        1.6198430       -0.7128660        0.1688070
C        1.5239260        0.3371320       -1.6352070
H        1.3719240        1.2840640       -2.1377390
H        1.7050330       -0.5324520       -2.2516940
22
IMC4 via TS2, -1 1: Eel(PWPB95-D4/aug-cc-pVQZ(PP))=-720.632967794064; ZPVE(wB97X-D/aug-cc-pVTZ(PP))=0.172972; Eel(wB97X-D/aug-cc-pVTZ(PP))=-720.9963604
I        1.9389090        3.0856000       -1.3817730
C        0.1154520       -0.2761980       -0.0224030
H        0.3663390        0.7116800       -0.4242220
H        0.3899960       -0.2545660        1.0370980
C       -1.3214730       -0.5094530       -0.1156430
C       -2.5022280       -0.7139170       -0.2002710
C       -3.9113500       -0.9137110       -0.3160590
C       -4.4827470       -2.1651480       -0.0730750
C       -4.7479470        0.1455900       -0.6781600
C       -5.8499890       -2.3500480       -0.1888270
H       -3.8401730       -2.9887360        0.2057900
C       -6.1142530       -0.0447340       -0.7912930
H       -4.3095310        1.1147640       -0.8702350
C       -6.6719880       -1.2917150       -0.5476060
H       -6.2759410       -3.3263680        0.0018290
H       -6.7471570        0.7862300       -1.0732900
H       -7.7400990       -1.4378510       -0.6378750
C        0.9175950       -1.3393110       -0.7286440
H        0.6706870       -2.3681520       -0.4818900
C        1.8807770       -1.0708410       -1.5949290
H        2.1372940       -0.0475880       -1.8506550
H        2.4410070       -1.8712890       -2.0628000
21
PhCC-C3H5 (3) via SN2 pathway, 0 1: Eel(PWPB95-D4/aug-cc-pVQZ)=-424.985558165834; ZPVE(wB97X-D/aug-cc-pVTZ)=0.173067; Eel(wB97X-D/aug-cc-pVTZ)=-425.0998866
C        0.1784840       -1.0055600        0.1536480
H        0.4853130       -0.0978270        0.6772670
H        0.4875310       -1.8492650        0.7774720
C       -1.2762720       -1.0323620        0.0245100
C       -2.4687170       -1.0591220       -0.1050210
C       -3.8905590       -1.0855610       -0.2579310
C       -4.6821890       -1.8453270        0.6047850
C       -4.5056960       -0.3517190       -1.2735300
C       -6.0576410       -1.8685250        0.4529810
H       -4.2084370       -2.4145630        1.3922220
C       -5.8815830       -0.3796780       -1.4206740
H       -3.8946080        0.2377410       -1.9425540
C       -6.6613790       -1.1370150       -0.5591050
H       -6.6609290       -2.4606250        1.1274620
H       -6.3471970        0.1926390       -2.2113180
H       -7.7362060       -1.1569650       -0.6759370
C        0.8755570       -1.0884410       -1.1783840
H        0.6096560       -1.9394400       -1.7956220
C        1.7612480       -0.2076590       -1.6109570
H        2.0362440        0.6574040       -1.0192450
H        2.2416520       -0.3194930       -2.5732290
22
IMC3', -1 1: Eel(PWPB95-D4/aug-cc-pVQZ(PP))=-720.538414905188; ZPVE(wB97X-D/aug-cc-pVTZ(PP))=0.169863; Eel(wB97X-D/aug-cc-pVTZ(PP))=-720.8986033
I        0.4938900       -1.6894760       -0.8410160
C       -0.3108350        0.0086880        0.2736110
C        0.7644390        0.9479970        0.6705090
H       -0.7999470       -0.4698860        1.1163250
C        0.7806830        2.2109280        0.2644610
H       -1.0432100        0.4758740       -0.3832050
H        1.5358820        0.5666360        1.3330760
H        1.5619550        2.8835270        0.5984270
H        0.0014810        2.5991890       -0.3886480
C       -2.3044560        2.4946260       -1.3495580
C       -3.1099710        1.6327180       -0.9761240
C       -3.9830620        0.6138410       -0.5071810
C       -5.1179020        0.9099100        0.2683500
C       -3.7373080       -0.7435600       -0.7806760
C       -5.9497400       -0.0891730        0.7424200
H       -5.3271420        1.9474530        0.4914580
C       -4.5693940       -1.7401060       -0.3004390
H       -2.8746850       -1.0009270       -1.3812150
C       -5.6841640       -1.4247280        0.4654720
H       -6.8154800        0.1760820        1.3378610
H       -4.3438880       -2.7750890       -0.5276540
H       -6.3345070       -2.2048880        0.8397230
22
TS2', -1 1: Eel(PWPB95-D4/aug-cc-pVQZ(PP))=-720.524401370423; ZPVE(wB97X-D/aug-cc-pVTZ(PP))=0.169446; Eel(wB97X-D/aug-cc-pVTZ(PP))=-720.8800522
I        3.9373530       -0.4097080        0.0124870
C        1.5438820       -0.1375190        0.2890560
C        1.1303630        1.1912300        0.5799190
H        1.4683340       -0.8718530        1.0781370
C        0.6600750        2.0251670       -0.3876690
H        1.2562740       -0.5236190       -0.6800040
H        1.1181360        1.5066060        1.6153590
H        0.4057470        3.0486450       -0.1712340
H        0.7947180        1.7881830       -1.4314450
C       -1.6178290        1.7026940       -0.7915670
C       -2.6365750        1.0638610       -0.5349650
C       -3.8213530        0.3311380       -0.2467980
C       -4.7752620        0.8110080        0.6646650
C       -4.0856590       -0.9035190       -0.8606010
C       -5.9268070        0.0959740        0.9445410
H       -4.5898680        1.7602180        1.1487490
C       -5.2383320       -1.6156260       -0.5779440
H       -3.3626990       -1.2911960       -1.5653620
C       -6.1700750       -1.1236750        0.3266650
H       -6.6427050        0.4940840        1.6534360
H       -5.4115750       -2.5659050       -1.0682240
H       -7.0705520       -1.6820530        0.5471840
22
IMC4 via TS2', -1 1: Eel(PWPB95-D4/aug-cc-pVQZ(PP))=-720.632957318829; ZPVE(wB97X-D/aug-cc-pVTZ(PP))=0.17301; Eel(wB97X-D/aug-cc-pVTZ(PP))=-720.9963642
I        2.6023630       -1.2167710       -2.2492910
C        1.6057100        1.0863610        1.0679060
C        0.4356640        1.5687810        0.6825750
H        2.0531530        1.4045380        2.0017360
C       -0.2327200        1.1898910       -0.6144890
H        2.1469930        0.3704630        0.4573000
H       -0.0956850        2.2847590        1.3033920
H       -0.2078340        2.0422240       -1.3009390
H        0.3274980        0.3856030       -1.1037160
C       -1.6248050        0.7956870       -0.4282000
C       -2.7699310        0.4741220       -0.2595640
C       -4.1227880        0.0536220       -0.0806990
C       -5.0325910        0.8412640        0.6288870
C       -4.5623570       -1.1607470       -0.6146670
C       -6.3423960        0.4258790        0.7982850
H       -4.6976510        1.7811720        1.0452440
C       -5.8732310       -1.5705990       -0.4431050
H       -3.8610180       -1.7745140       -1.1622480
C       -6.7691650       -0.7807990        0.2632670
H       -7.0337320        1.0479660        1.3515280
H       -6.1966520       -2.5138940       -0.8628480
H       -7.7929330       -1.1041010        0.3964570
21
PhCC-C3H5 (3) via SN2' pathway, 0 1: Eel(PWPB95-D4/aug-cc-pVQZ)=-424.985592267007; ZPVE(wB97X-D/aug-cc-pVTZ)=0.173065; Eel(wB97X-D/aug-cc-pVTZ)=-425.0998865
C        1.6936090        0.5317040        0.4657790
C        0.5485520        1.1102470        0.7843560
H        2.3291160        0.0891130        1.2204430
C       -0.3787930        1.7586170       -0.2090310
H        2.0356000        0.4784570       -0.5610060
H        0.2240830        1.1396260        1.8186440
H       -0.4269280        2.8334630       -0.0118690
H        0.0189450        1.6412890       -1.2191530
C       -1.7327000        1.2139530       -0.1460130
C       -2.8383670        0.7536700       -0.0748100
C       -4.1551310        0.2009850        0.0049530
C       -5.2762730        1.0316590       -0.0296470
C       -4.3362150       -1.1783290        0.1192030
C       -6.5485030        0.4922510        0.0481230
H       -5.1390460        2.1002420       -0.1181260
C       -5.6109730       -1.7116000        0.1973490
H       -3.4693910       -1.8235940        0.1458850
C       -6.7201200       -0.8794180        0.1620080
H       -7.4097730        1.1456050        0.0200880
H       -5.7390870       -2.7817350        0.2859360
H       -7.7150750       -1.2985280        0.2229910