supporting information for asymmetric cooperative ......s6 table s1.the relative enthalpies with...

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S1 Supporting Information for Asymmetric Cooperative Catalysis in a Three-Component Reaction: Mechanism and Origin of Enantio-and Diastereo-selectivities Hemanta K. Kisan and Raghavan B. Sunoj* Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076 Email: [email protected] Fax: 912225723480 or 912225767152

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Page 1: Supporting Information for Asymmetric Cooperative ......S6 Table S1.The Relative Enthalpies with respect to the Separated Reactants for the Stereodetermining Transition States ∆H1

S1

Supporting Information

for

Asymmetric Cooperative Catalysis in a Three-Component Reaction

Mechanism and Origin of Enantio-and Diastereo-selectivities

Hemanta K Kisan and Raghavan B Sunoj

Department of Chemistry Indian Institute of Technology Bombay Powai Mumbai 400076

E‐mail sunojchemiitbacin

Fax 91‐22‐2572‐3480 or 91‐22‐2576‐7152

S2

Table of Contents

Page

Numbers Content

S3-S4 Computational

Methods

S5 Scheme S1 Different transition states for enolization and for the generation of ylide intermediate

S5 Figure S1 Transition state for E-enol generation

S6 Table S1 The Relative Enthalpies of Stereodetermining Transition States for enol trapping

S6 Figure S2 Different possible diastereomeric products obtained via steroselective trapping of enol by imine

S6 Activation Strain Analysis

S6 Figure S3 Different fragments used in Distortion Analysis for stereocontrolling TS

S7 Table S2 Details of Relative Distortion Energies in the Stereocontrolling TS of type-I

S7-S9 Figure S4 Stereocontrolling transition states involving relay proton transfer by (R)-PPA in the N-H insertion reaction

S9-S10 Figure S5 Stereocontrolling transition states and a depiction of various interactions

S10 Figure S6 Stereocontrolling transition states involving trapping of enol by imine which involves relay proton transfer by (R)-PPA

S11 Table S3 Details of Relative Distortion Energies and Relative Interaction Energies in the Stereocontrolling TS

S11 Figure S7 Space-filling model and Overlaid geometries of the (R)-PPAs moiety from the diastereomeric stereocontrolling transition states

S12 Figure S8 Different diastereomeric transition states

S13 Table S4 Relative Gibbs free energies (in kcalmol) of the transition states with axial ligand coordination

S13-S14 Table S5 Computed energies enthalpies and Gibbs free energies of reactants transition states and intermediates S15 Table S6

S16-S158 Optimized Cartesian coordinates of reactants transition states and intermediates

S3

Computational Methods

All calculations were carried out using the Gaussian09 suite of quantum chemical programs1

Geometry optimizations of all the stationary points such as reactants intermediates and transition

states were performed in the gas phase by using B3LYP hybrid density functional theory2 The

LANL2DZ basis set consisting of an effective core potential (ECP) for 28 core electrons for

rhodium (Rh) and Poplersquos 6-31G basis set for the remaining elements were used3 All the

optimized stationary points were characterized by frequency calculations to authenticate the

nature of the transition states (TSs) as having one and only one imaginary frequency representing

the desired reaction coordinate All other minima were characterized by a Hessian index of zero

Intrinsic reaction coordinate (IRC) calculations were carried out to ascertain the true nature the

transition states4 The endpoint geometries obtained through the IRC calculation were subjected

to further geometry optimization using a more stringent criteria by lsquoopt = calcfcrsquo option to obtain

the reactant and product along the reaction coordinate

(1) Gaussian 09 Revision A02 and D01 Frisch M J Trucks G W Schlegel H B Scuseria G E Robb M A Cheeseman J R Scalmani G Barone V Mennucci B Petersson G A Nakatsuji H Caricato M Li X Hratchian H P Izmaylov A F Bloino J Zheng G Sonnenberg J L Hada M Ehara M Toyota K Fukuda R Hasegawa J Ishida M Nakajima T Honda Y Kitao O Nakai H Vreven T Montgomery Jr J A Peralta J E Ogliaro F Bearpark M Heyd J J Brothers E Kudin K N Staroverov V N Kobayashi R Normand J Raghavachari K Rendell A Burant J C Iyengar S S Tomasi J Cossi M Rega N Millam N J Klene M Knox J E Cross J B Bakken V Adamo C Jaramillo J Gomperts R Stratmann R E Yazyev O Austin A J Cammi R Pomelli C Ochterski J W Martin R L Morokuma K Zakrzewski V G Voth G A Salvador P Dannenberg J J Dapprich S Daniels A D Farkas Ouml Foresman J B Ortiz J V Cioslowski J Fox D J Gaussian Inc Wallingford CT 2009 (2) (a) Becke A D Phys Rev A 1988 38 3098 (b) Becke A D J Chem Phys 1993 98 5648 (c) Lee C Yang W Parr R G Phys Rev B 1998 37 785 (3) (a) Hay P J Wadt W R J Chem Phys 1985 82 299 (b) Hehre W J Ditchfield R Pople J A J Chem Phys 1972 56 2257 (c) Hariharan P C Pople J A Theor Chim Acta 1973 28 213 (4) (a) Gonzalez C Schlegel H B J Chem Phys 1989 90 2154 (b) Gonzalez C Schlegel H B J Phys Chem 1990 94 5523

S4

The effect of a solvent continuum in toluene was evaluated using the CramerminusTruhlar

continuum solvation model designated as SMD5 The single-point energies of all the stationary

points were calculated at the SMD(Toluene)M06LanL2DZ(Rh)6-31G

(CHNOFPBr)B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) level of theory The Gibbs

free energies and enthalpies for all stationary points in the condensed phase were obtained by

adding the zero-point vibrational energy (ZPVE) thermal and entropic corrections obtained from

the gas phase computations at 29815 K Most of the key stationary points were re-optimized in

the solvent phase at the B3LYP level of theory by using def2-TVZP basis set for rhodium and 6-

31G for rest of atoms6 The single-point energies of the key stationary points were calculated

at the SMD(Toluene)M06def2-TZVP(Rh)6-31G(CHNOFPBr)SMD(Toluene)B3LYPdef2-

TZVP(Rh)6-31G(CHNOFPBr) level of theory The energetic quantity employed for the

discussions in the text therefore is Gibbs free energies in the solvent

(5) Marenich A V Cramer C J Truhlar D G J Phys Chem B 2009 113 6378 (6) (a) Weigend F Ahlrichs R Phys Chem Chem Phys 2005 7 3297 (b) Weigend F Phys Chem Chem Phys 2006 8 1057

S5

Ph

CbzHN

O

OMe

H

(6-7)

NHCbz

MeO Ph

HO

(c) Ylide generation

Ph

OMe

O(6-9)

Rh2(OAc)47 (E)-enol

NH2

OBn

O

Ph O

NH2 OMe

Rh2(TFA)49 Ylide

BnO

O

-143153

OOMe

NH2CbzPh

(6-8)

Ph

MeO NH2Cbz

O

8 (E)-enolate

109Ph

CbzHN

P

O

O

O

OH

O

OMe

H

δ

δ

(6-7)

Ph

MeO NHCbz

HO

Rh2(OAc)47 (Z)-enol

-62

O

OMe

PhCbzH2N

(6-8)

NH2Cbz

MeO Ph

O

8 (Z)-enolate

(b) Enolate generation

106

(a) Enol generation

(i)

(ii)

δ

δ δ[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

Scheme S1 Different transition states for enolization (77 or 88) and for the generation of an ylide (9) The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ(Rh)6-31G level of theory are with respect to the separated reactants

Ph

CbzHN

O

OMe

HO

O

H

HO

OH

CO2H

((6-7))

δ

δ[(OAc)4Rh2]

-123

Figure S1 Transition state for E-enol (7) generation The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ (Rh)6-31G level of theory are with respect to the separated reactants are provided in parenthesis

S6

Table S1 The Relative Enthalpies with respect to the Separated Reactants for the Stereodetermining Transition States ∆H1298(gas) (in kcalmol) in the gas phase at the B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory and in the condensed phase ∆H2298(toluene) at the SMD(toluene)B3LYPdef2-TZVP(Rh)6-31G Level of Theory

Transition States Type-I TSs Type-II TSs Predicted diastereomer

∆H1298(gas) ∆H2298(Toluene) re-re-(7-10)

Dagger -413 -636 -498 RS si-si-(7-10)

Dagger -439 -585 -447 SR re-si-(7-10)

Dagger -460 -597 -464 RR si-re-(7-10)

Dagger -462 -600 -a SS aThe transition states in toluene solvent could not be located even after repeated attempts

(2R3S)

Ph NHAr1

Ph

CO2MeHNBnO

O

10

Ph NHAr1

Ph

CO2MeHNBnO

O

(2R3R)

Ph NHAr1

Ph

CO2MeHNBnO

O

Ph NHAr1

Ph

CO2MeHNBnO

O

(2S3S)(2S3R)

10 10 10

Ar1 = p-BrPh

Figure S2 Different possible enantio- and diastero-meric products obtained via steroselective trapping of enol (7) by imine (3) Activation Strain Analysis

This analysis is employed toward understanding the origin of the energy difference between the stereodetermining transition states In activation strain analysis the activation barrier (∆EDagger) is considered as comprising of destabilizing distortion in the reacting partners (∆EDagger

d) upon going from their respective ground state geometries to that in the transition states and the stabilizing interaction energy between these distorted fragments (∆EDagger

i) in the transition state geometry The distortion energies and the interaction energies are then compared to the lowest energy transition state to find the relative distortion and interaction energy The fragments used in our analysis are provided in Figure S3

O

OP

OH

O

R

R

R = 35-(CF3)2Ph

NAr1

Ph

Ar1 = p-BrPh

OH

Ph OMe

CbzHN

RhRh

O

CH3

O O

CH3

O O

OO

H3C

CH3O

(R)-PPA

Fragment-1 (f1)

Imine (3) Fragment-2 (f2)

(E)-enol (7) Fragment-3 (f3)

[Rh2(OAc)4]

Fragment-4 (f4) Figure S3 Different fragments used in Distortion Analysis for stereocontrolling TS

S7

Table S2 Computed Relative Distortion Energies in each Fragment and Total Relative Distortion Energies (∆∆EDagger

d) in the Type-I Imine trapping Stereocontrolling TS at the SMD(Toluene)M06LanL2DZ(Rh)6-31G(HCNOFPBr) Level of Theory as compared to that of Type-II TSs All Energies are in kcalmolab

Type-II Transition

States ∆∆EDagger

d (f1) ∆∆EDaggerd (f2) ∆∆EDagger

d (f3) ∆∆EDagger

d [∆∆EDagger (f1)+ ∆∆EDagger (f2)+ ∆∆EDagger (f3)]

re-re-(7-10)Dagger 172 09 428 609

si-si-(7-10)Dagger 23 08 -55 -24 re-si-(7-10)Dagger -27 -11 106 68 si-re-(7-10)Dagger 11 07 -33 -15 a f1 f2 and f3 are respectively (R)-PPA Imine (3) and Enol (7) b10 10 10 and 10 are different diastereomeric αβ-diamio esters as shown in Figure S2

si-(7-11)Dagger re-(7-11)

Dagger

(a) N-H insertion Type-I

113

153 101

159

101 154

112160

(-162) (-134)

(b) N-H insertion Type-I with imine (3)

S8

102

149

115153

254

252

101 155

112159

264

250

260

(-86) (-69)

(c) N-H insertion Type-II

115151

103151

112 162

100155

(-186) (-116)

(d) N-H insertion Type-II with imine (3)

S9

114150

102151 265

244

112 166

100155

249

249

260

H C N O F P Br Rh

(-102) (-51)

Figure S4 Stereocontrolling transition states involving relay proton transfer by (R)-PPA in the N-H insertion (two-component) reaction The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ (Rh)6-31G level of theory are with respect to the separated reactants are provided in parentheses Only select hydrogen and carbon atoms are shown for improved clarity

re-re-(7-10)Dagger si-si-(7-10)Dagger

Transition

States a b c d e f g h i j k l

re-re-(7-10)Dagger 278 238 254 245 238 236 281 264 278 255 - -

si-si-(7-10)Dagger 300 290 220 - 255 240 - 272 - 250 279 261

Figure S5 Optimized geometries of the stereocontrolling C-C bond formation and relay proton transfer in the imine trapping (three-component) reaction Distances are in Aring Only select hydrogen and fluorine atoms are shown for improved clarity

S10

OBn

CF3

F3C

CF3

F3C

180121

103118

254

[(OAc)4Rh2]

OBn

CF3F3C

CF3

F3C

129189

112

103

258

[(OAc)4Rh2]

re-re-(7-10)Dagger si-si-(7-10)Dagger

F3C

CF3

OBn

109

189133

103

235

CF3F3C

[(OAc)4Rh2]

F3CCF3

OBn

130

176112

103

266

CF3F3C

[(OAc)4Rh2]

H C N O P Br

re-si-(7-10)Dagger si-re-(7-10)Dagger

Figure S6 Stereocontrolling transition states involving trapping of enol by activated imine (which also involves a relay proton transfer by (R)-PPA) Only select hydrogen and carbon atoms are shown for improved clarity

S11

Table S3 Computed Relative Distortion Energies in each Fragment Total Relative Distortion Energies (∆∆EDagger

d) and Relative Interaction Energies (∆∆EDaggeri) in the Stereocontrolling TS at the

SMD(Toluene)M06LanL2DZ(Rh)6-31G(HCNOFPBr) Level of Theory All Energies are in kcalmolab

Transition States ∆∆EDagger

d (f1)

∆∆EDaggerd

(f2) ∆∆EDagger

d (f3)

∆∆EDaggerd

(f4)

∆∆EDagger d

[∆∆EDagger (f1)+ ∆∆EDagger (f2)+ ∆∆EDagger (f3)+ ∆∆EDagger

(f4)]

∆∆EDagger i

∆∆EDagger [∆∆EDagger

d

+ ∆∆EDagger

i]

Type-II Transition states re-re-(7-10)

Dagger 00 00 00 00 00 00 00 si-si-(7-10)Dagger 71 -18 219 -04 268 -207 61 re-si-(7-10)Dagger 130 22 37 00 189 -127 62 si-re-(7-10)Dagger 00 -33 228 -08 187 -150 37

a f1 f2 f3 and f4 are respectively (R)-PPA Imine (3) Enol (7) and [Rh2(OAc)4] b10 10 10 and 10 are different diastereomeric αβ-diamio esters as shown in Figure S2

(a) Space-filling models

re-re-(7-10)Dagger si-si-(7-10)Dagger

(b) Overlaid Images

Figure S7 Optimized geometry of (a) Space-filling models of Type-II stereodetermining TSs The blue ellipsoid region shows the distortion in (R)-PPA catalysts in si-si-(7-10)

Dagger TS (b) Overlaid images of the optimized geometries of (R)-PPAs as seen in the stereocontrolling transition states si-si-(7-10)

Dagger in green and re-re-(7-10)Dagger in red respectively

S12

re-re-(7-10)

Dagger si-si-(7-10)Dagger

re-si-(7-10)Dagger si-re-(7-10)

Dagger Figure S8 Different modes of stereocontrolling C-C bond formation transition states for the imine trapping pathway wherein dirhodium-bound enol reacts with the imine (activated by the phosphoric acid (R)-PPA) The approach of imine to the si-face of the enol makes the enol more distorted as compared to the re-face approach This is evident from the dihedral angle ω3 in respective diastereomeric transition states

S13

Table S4 The Relative Gibbs Free Energies (in kcalmol) of the Transition States Obtained at the SMD(Toluene)M06B3LYP LANL2DZ (Rh)6-31G level of theory with Axial Ligands (Chiral Broslashnsted Acid (R)-PPA and Tartaric Acid (TA))

Transition States ∆Grel

TA(6-7)Dagger -169

(R)-PPA(6-7)Dagger -173

TA((6-7))Dagger -139

(6-7)DaggerTA -100

TA(6-8)Dagger 31

(R)-PPA(6-8)Dagger 16

(R)-PPA(6-8)Dagger 06

TA(6-9)Dagger 82

Type-II Transition States with axial ligand re-(7-11)

DaggerTA -186

si-(7-11)DaggerTA -238

re-re-(7-10)DaggerTA -279

si-si-(7-10)DaggerTA -244

re-si-(7-10)Dagger TA -208

si-re-(7-10)DaggerTA -254

Table S5 The Total Electronic Energy (E0(gas) in au) and Gibbs Free Energy (G298(gas) in au) of Different Stationary Points Obtained at the B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory The Gibbs Free Energy of Different Stationary Points in the Condensed Phase (G298(in solvent) in au) are Obtained at the SMD(Toluene)M06LanL2DZ(Rh)6-31GB3LYPLanL2DZ(Rh)6-31G Level of Theory by Including Thermal and Entropic Corrections as Obtained from the Gas Phase Geometries

Stationary Points E0(gas) H298(gas) G298(gas) G298(in solvent) 1 -6076821244 -607511097 -607563177 -6071734882 2 -5154969217 -51532498 -51537418 -5150469541 3 -3127559309 -312735274 -3127407455 -3126830863

(R)-PPA -3222550671 -3222042658 -3222169558 -3220717269 [Rh2(OAc)4] -1133129934 -113289662 -113297512 -1132440516

TA -6073874288 -607260454 -607308186 -6070359961 N2 -1095207184 -109511813 -109533567 -1094622564 4 -174081914 -1740413039 -1740521573 -1739611371

(4-5)Dagger -1740801225 -1740397663 -1740503767 -1739593947

5 -1631308393 -1630914213 -1631017171 -163016901 (5-6)

Dagger -2146816951 -2146249476 -2146377523 -2145209682

6 -2146836965 -2146266687 -214639297 -2145226085 (6-7)

Dagger -2146830426 -214626472 -2146391306 -214522163

7 -2146854637 -2146284629 -2146410986 -2145242451 TA(6-7)

Dagger -2754241369 -2753546728 -2753704493 -2752261766

(R)-PPA(6-7)Dagger -536941607 -5368340504 -5368566597 -5365943577

((6-7))Dagger -2754241549 -2753549302 -2753696531 -27522543

TA((6-7))Dagger -3361654355 -3360832184 -3361010043 -3359292936

(6-7)Dagger -5369394529 -5368319532 -5368542021 -5365925856

(6-7)DaggerTA -5976811387 -5975607291 -5975859487 -5972968032

S14

7 -1013692892 -1013358545 -1013432926 -1012782428 7 -101370318 -1013368868 -1013442633 -1012789439

(6-8)Dagger -2146797391 -2146228739 -2146354732 -2145181305

TA(6-8)Dagger -275421771 -275352021 -2753675945 -2752229646

(R)-PPA(6-8)Dagger -5369389727 -5368311445 -5368538195 -5365913392

TA(6-8)Dagger -2754220266 -2753522515 -2753678193 -2752230746

(6-8)Dagger -2146800589 -214623158 -2146357533 -2145181785

(R)-PPA(6-8)Dagger -5369394648 -5368316109 -536854272 -5365914856

(6-9)Dagger -214678881 -2146220341 -2146349162 -2145174259

TA(6-9)Dagger -2754207853 -2753510541 -2753668363 -275222159

Type-I Transition States re-(7-11)

Dagger -4236260556 -4235421074 -4235595474 -4233496921

si-(7-11)Dagger -4236268311 -4235429131 -4235599926 -4233501417

re-re-(7-10)Dagger -7363837097 -7362785574 -7362994046 -7360328895

si-si-(7-10)Dagger -7363839186 -7362789665 -7362994029 -7360331463

re-si-(7-10)Dagger -7363842996 -7362792982 -7362996147 -7360331564

si-re-(7-10)Dagger -73638428 -7362793339 -7362997825 -7360336523

Type-II Transition States re-(7-11)

Dagger -536941297 -5368337704 -5368563558 -5365934489

si-(7-11)Dagger -5369423978 -536834982 -5368575349 -5365945761

re-re-(7-10)Dagger -8497002758 -8495717604 -8495972224 -8492781316

si-si-(7-10)Dagger -8496994535 -8495709447 -8495965862 -8492773514

re-si-(7-10)Dagger -8496997074 -8495711378 -8495965664 -849277028

si-re-(7-10)Dagger -8496997164 -8495711914 -8495968151 -8492776736

Type-II Transition States with Axial Ligand of Tartaric acid (TA) re-(7-11)

DaggerTA -5976830013 -5975626034 -5975883839 -5972981759

si-(7-11)DaggerTA -59768408 -5975637823 -5975892906 -5972990004

re-re-(7-10)DaggerTA -9104424645 -9103006363 -9103291077 -9099827333

si-si-(7-10)DaggerTA -9104411831 -9102998007 -9103286739 -9099821861

re-si-(7-10)DaggerTA -9104415671 -9103000229 -9103283014 -9099815978

si-re-(7-10)DaggerTA -9104413946 -9103000078 -9103288146 -9099823445

N-H Insertion Transition States interacting with imine (3) Type-I Transition States

re-(7-11)Dagger -7363827961

-7362779551

-7362990105 -7360317418

si-(7-11)Dagger -7363834631 -73627868 -736299481 -7360320086

Type-II Transition States

re-(7-11)Dagger -849698241 -8495698147 -849595798 -8492755027

si-(7-11)Dagger -8496988079 -8495705203 -8495969746 -8492763081

S15

Table S6 The Total Electronic Energy (E0(Toluene)) and Gibbs Free Energy (G298(in Toluene)) of Different Stationary Points Obtained at the SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory The Gibbs Free Energies in the Condensed Phase (G298(in solvent) in au) at the SMD(Toluene)M06def2-TZVP(Rh)6-31Glevel indicated as G(in

Toluene) is obtained by incorporating thermal and entropic corrections from the SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory

Stationary Points E0(Toluene) H298(Toluene) B3LYP

G298(Toluene)

M06 G298(in Toluene)

a

1 -6076894789 -607518421 -607569728 -607172706 2 -515509185 -515337151 -515384864 -5150454434 3 -3127576649 -3127370121 -3127425251 -3126831236

(R)-PPA -3222579845 -3222072254 -3222195929 -322071412

[Rh2(OAc)4] -113536814 -1135134801 -1135206882 -1134624351 N2 -1095151359 -109506225 -109527978 -109462251 4 -1743059278 -1742653165 -1742758552 -1741796807

(4-5)Dagger -1743042549 -1742638893 -1742742191 -1741782383

5 -1633557089 -1633162642 -1633261481 -1632357539 (5-6)

Dagger -2149069992 -2148502142 -2148626254 -2147395728

6 -2149088431 -2148518122 -2148642272 -2147412941 (6-7)

Dagger -214908378 -2148517698 -2148642439 -2147410052

(6-9)Dagger -2149047189 -2148478414 -2148602541 -2147357632

Type-II Transition States

re-(7-11)Dagger -5371689262 -5370614222 -5370835231 -5368119545

si-(7-11)Dagger -5371699453 -5370625438 -5370845689 -5368131177

re-re-(7-10)Dagger -8499291228 -8498005854 -8498256866 -8494966678

si-si-(7-10)Dagger -8499284276 -8497997719 -8498248849 -8494956077

re-si-(7-10)Dagger -849928564 -8498000415 -8498251981 -8494957268

S16

Optimized Cartesian Coordinates of Different Stationary Points obtained at B3LYP

LanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory -----------------------------------------------------------------------------

1 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-6076821244

Zero-point correction= 0158314 (HartreeParticle)

Thermal correction to Energy= 0170083

Thermal correction to Enthalpy= 0171028

Thermal correction to Gibbs Free Energy= 0118948

Sum of electronic and zero-point Energies= -607523810

Sum of electronic and thermal Energies= -607512041

Sum of electronic and thermal Enthalpies= -607511097

Sum of electronic and thermal Free Energies= -607563177

Cartesian Coordinates

6 -0500399 0402304 -0000062

6 -1621137 -0550197 -0000123

8 -1517469 -1762345 -0000050

8 -2815542 0094842 -0000019

7 -0848465 1673621 -0000037

7 -1119180 2779186 -0000017

6 0942950 0078890 -0000015

6 1386492 -1256233 -0000015

6 1904881 1106962 0000032

6 2751709 -1540050 0000031

1 0660044 -2057333 -0000052

6 3264980 0810382 0000077

1 1596295 2148345 0000033

6 3699154 -0516313 0000077

1 3072778 -2577968 0000030

1 3986253 1622613 0000113

1 4760204 -0747026 0000113

6 -3970207 -0759338 0000068

1 -3980007 -1394704 0889058

1 -4828255 -0087443 0000238

1 -3980247 -1394552 -0889030

-----------------------------------------------------------------------------

2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-5154969217

Zero-point correction= 0160906 (HartreeParticle)

Thermal correction to Energy= 0170997

Thermal correction to Enthalpy= 0171941

Thermal correction to Gibbs Free Energy= 0122742

Sum of electronic and zero-point Energies= -515336016

Sum of electronic and thermal Energies= -515325925

Sum of electronic and thermal Enthalpies= -515324980

Sum of electronic and thermal Free Energies= -515374180

Cartesian Coordinates

S17

6 2779046 0017639 -0018352

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1 4504117 0893656 -0620218

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-----------------------------------------------------------------------------

3 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-31275593085

Zero-point correction= 0193215 (HartreeParticle)

Thermal correction to Energy= 0205624

Thermal correction to Enthalpy= 0206568

Thermal correction to Gibbs Free Energy= 0151854

Sum of electronic and zero-point Energies= -3127366094

Sum of electronic and thermal Energies= -3127353685

Sum of electronic and thermal Enthalpies= -3127352740

Sum of electronic and thermal Free Energies= -3127407455

Cartesian Coordinates

6 -5762128 -1152861 -0363427

6 -4374978 -1279791 -0424611

6 -3544434 -0200861 -0083420

6 -4127819 1013170 0321350

6 -5511304 1137988 0379833

6 -6332176 0056235 0038644

1 -6396231 -1993588 -0628988

1 -3927532 -2219899 -0738599

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S18

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-----------------------------------------------------------------------------

(R)-PPA -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-3222550671

Zero-point correction= 0463984 (HartreeParticle)

Thermal correction to Energy= 0507069

Thermal correction to Enthalpy= 0508013

Thermal correction to Gibbs Free Energy= 0381113

Sum of electronic and zero-point Energies= -3222086687

Sum of electronic and thermal Energies= -3222043602

Sum of electronic and thermal Enthalpies= -3222042658

Sum of electronic and thermal Free Energies= -3222169558

Cartesian Coordinates

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S19

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9 4719773 -1144732 3630694

9 4511363 -3107660 2719508

-----------------------------------------------------------------------------

TA (Tartaric Acid) -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-6073874288

Zero-point correction= 0115860 (HartreeParticle)

Thermal correction to Energy= 0126031

Thermal correction to Enthalpy= 0126975

Thermal correction to Gibbs Free Energy= 0079243

Sum of electronic and zero-point Energies= -607271569

Sum of electronic and thermal Energies= -607261398

Sum of electronic and thermal Enthalpies= -607260454

Sum of electronic and thermal Free Energies= -607308186

Cartesian Coordinates

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S20

1 0456150 0580145 -1584439

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1 -0343398 1986682 0163826

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-----------------------------------------------------------------------------

[Rh2(OAc)4] -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-11331299337

Zero-point correction= 0210586 (HartreeParticle)

Thermal correction to Energy= 0232369

Thermal correction to Enthalpy= 0233313

Thermal correction to Gibbs Free Energy= 0154814

Sum of electronic and zero-point Energies= -1132919348

Sum of electronic and thermal Energies= -1132897564

Sum of electronic and thermal Enthalpies= -1132896620

Sum of electronic and thermal Free Energies= -1132975120

Cartesian Coordinates

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S21

6 -1869277 -1868099 -0001644

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1 -2961204 -3467055 -0935252

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-----------------------------------------------------------------------------

N2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-1095207184

Zero-point correction= 0005600 (HartreeParticle)

Thermal correction to Energy= 0007961

Thermal correction to Enthalpy= 0008905

Thermal correction to Gibbs Free Energy= -0012849

Sum of electronic and zero-point Energies= -109515118

Sum of electronic and thermal Energies= -109512758

Sum of electronic and thermal Enthalpies= -109511813

Sum of electronic and thermal Free Energies= -109533567

Cartesian Coordinates

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-----------------------------------------------------------------------------

4 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-17408191398

Zero-point correction= 0369815 (HartreeParticle)

Thermal correction to Energy= 0405156

Thermal correction to Enthalpy= 0406101

Thermal correction to Gibbs Free Energy= 0297567

Sum of electronic and zero-point Energies= -1740449324

Sum of electronic and thermal Energies= -1740413983

Sum of electronic and thermal Enthalpies= -1740413039

Sum of electronic and thermal Free Energies= -1740521573

Cartesian Coordinates

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S22

6 -2134179 0858336 0949513

6 -2004456 2323144 0652661

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6 -2189574 3997451 -0974180

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1 1129412 -4714618 1339838

1 0275987 -3849339 2646796

1 -0615284 -4330927 1201961

-----------------------------------------------------------------------------

(4-5)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-3985785 cm-1)

Electronic energy=-1740801225

Zero-point correction= 0367371 (HartreeParticle)

Thermal correction to Energy= 0402618

Thermal correction to Enthalpy= 0403562

Thermal correction to Gibbs Free Energy= 0297458

Sum of electronic and zero-point Energies= -1740433854

Sum of electronic and thermal Energies= -1740398607

Sum of electronic and thermal Enthalpies= -1740397663

Sum of electronic and thermal Free Energies= -1740503767

Cartesian Coordinates

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S23

45 0124715 0049052 0117178

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-----------------------------------------------------------------------------

5 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-16313083925

Zero-point correction= 0360004 (HartreeParticle)

S24

Thermal correction to Energy= 0393235

Thermal correction to Enthalpy= 0394180

Thermal correction to Gibbs Free Energy= 0291221

Sum of electronic and zero-point Energies= -1630948388

Sum of electronic and thermal Energies= -1630915157

Sum of electronic and thermal Enthalpies= -1630914213

Sum of electronic and thermal Free Energies= -1631017171

Cartesian Coordinates

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S25

1 0198943 -3531453 3063438

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-----------------------------------------------------------------------------

(5-6)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1480310 cm-1)

Electronic energy=-21468169509

Zero-point correction= 0522932 (HartreeParticle)

Thermal correction to Energy= 0566531

Thermal correction to Enthalpy= 0567475

Thermal correction to Gibbs Free Energy= 0439427

Sum of electronic and zero-point Energies= -2146294019

Sum of electronic and thermal Energies= -2146250420

Sum of electronic and thermal Enthalpies= -2146249476

Sum of electronic and thermal Free Energies= -2146377523

Cartesian Coordinates

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S26

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-----------------------------------------------------------------------------

6 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-21468369648

Zero-point correction= 0526055 (HartreeParticle)

Thermal correction to Energy= 0569334

Thermal correction to Enthalpy= 0570278

Thermal correction to Gibbs Free Energy= 0443995

Sum of electronic and zero-point Energies= -2146310910

Sum of electronic and thermal Energies= -2146267631

Sum of electronic and thermal Enthalpies= -2146266687

Sum of electronic and thermal Free Energies= -2146392970

Cartesian Coordinates

6 -1015897 0331991 -0144763

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8 -1873126 -1885986 -0116067

45 1226159 -0086408 -0066294

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S27

45 3620890 -0463197 0287345

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S28

1 4168420 3387175 -2167255

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1 3294703 2309539 3920719

-----------------------------------------------------------------------------

(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-9958299 cm-1)

Electronic energy=-21468304255

Zero-point correction= 0521830 (HartreeParticle)

Thermal correction to Energy= 0564762

Thermal correction to Enthalpy= 0565706

Thermal correction to Gibbs Free Energy= 0439119

Sum of electronic and zero-point Energies= -2146308596

Sum of electronic and thermal Energies= -2146265664

Sum of electronic and thermal Enthalpies= -2146264720

Sum of electronic and thermal Free Energies= -2146391306

Cartesian Coordinates

6 -0378530 1615399 -0595021

6 0253096 2199167 -1775320

8 -0120783 1766560 -2904508

45 1185938 -0049740 -0089065

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6 -0245997 4147612 2246566

1 0840557 3867368 0421796

6 -1973089 2545791 2720490

S29

1 -2226386 0975182 1293394

6 -1259422 3686475 3088061

1 0325155 5031593 2517502

1 -2758648 2161211 3365752

1 -1485603 4204262 4015594

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6 -7508575 -2401867 0517172

1 -7806667 -2924754 -1553609

1 -7042527 -1633317 2478203

1 -8111858 -3222475 0894442

-----------------------------------------------------------------------------

TA(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8724055 cm-1)

Electronic energy=-27542413691

Zero-point correction= 0638723 (HartreeParticle)

Thermal correction to Energy= 0693697

Thermal correction to Enthalpy= 0694641

Thermal correction to Gibbs Free Energy= 0536876

Sum of electronic and zero-point Energies= -2753602646

Sum of electronic and thermal Energies= -2753547672

Sum of electronic and thermal Enthalpies= -2753546728

Sum of electronic and thermal Free Energies= -2753704493

Cartesian Coordinates

6 2681524 -1567741 -0030922

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8 3108654 -2339945 -2185152

45 0344510 -1075666 -0209277

S30

8 -0282265 -2830496 0657549

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1 -0614955 2121858 3324804

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1 -1482062 -3571099 -3900822

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S31

6 6310082 5437643 -1202229

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6 -6926894 1260366 0198888

1 -7154017 0564079 -0620762

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1 -5622201 0124042 1078517

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1 -6390487 2728914 -1259716

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1 -2827940 2199112 -1234928

6 -8246782 1951351 0576773

8 -8900317 2564828 -0232961

8 -8606715 1802617 1857165

1 -7902706 1282548 2291008

-----------------------------------------------------------------------------

(R)-PPA(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-9881507 cm-1)

Electronic energy=-53694160703

Zero-point correction= 0987729 (HartreeParticle)

Thermal correction to Energy= 1074622

Thermal correction to Enthalpy= 1075566

Thermal correction to Gibbs Free Energy= 0849473

Sum of electronic and zero-point Energies= -5368428341

Sum of electronic and thermal Energies= -5368341448

Sum of electronic and thermal Enthalpies= -5368340504

Sum of electronic and thermal Free Energies= -5368566597

Cartesian Coordinates

7 -5437876 0221282 1404694

6 -6837565 0600838 1396054

8 -6955342 1768972 0756348

6 -5097648 -1236043 1301056

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S32

8 -1065885 -1892083 -1868601

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6 -10217249 0498064 -2034224

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6 4046436 3743052 0393222

S33

6 4441371 2468525 -0106498

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S34

9 0494942 -4803809 -0649273

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6 -0049511 6124609 2034168

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9 -0997706 5265964 2496367

9 -1031107 4973019 -2794362

9 0806988 5872477 -3525464

9 0621106 3710603 -3454684

-----------------------------------------------------------------------------

((6-7))Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6660393 cm-1)

Electronic energy=-27542415494

Zero-point correction= 0637863 (HartreeParticle)

Thermal correction to Energy= 0691303

Thermal correction to Enthalpy= 0692247

Thermal correction to Gibbs Free Energy= 0545018

Sum of electronic and zero-point Energies= -2753603686

Sum of electronic and thermal Energies= -2753550247

Sum of electronic and thermal Enthalpies= -2753549302

Sum of electronic and thermal Free Energies= -2753696531

Cartesian Coordinates

6 -0708104 1712637 0949264

6 -0803071 1331284 2330904

8 -0047715 0541744 2997768

45 -1828649 -0145870 -0064221

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6 -1057626 -2765910 0975058

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6 -3643869 0526103 -2263279

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8 -1825164 1834051 3003549

6 -2104093 1305021 4313704

1 -2999704 1831912 4640436

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1 -2288175 0231002 4254405

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8 2561244 2637325 -0162278

1 1213490 0495977 0538009

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6 -1416304 2933651 0436683

S35

6 -2760601 3204335 0767310

6 -0783399 3826502 -0448017

6 -3410110 4331517 0276215

1 -3306060 2508597 1388288

6 -1441839 4952908 -0946466

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6 -5544392 -0979261 2001702

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8 6005373 -3214240 -0724975

1 5626990 -2454454 -1213608

S36

-----------------------------------------------------------------------------

TA((6-7))Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2129487 cm-1)

Electronic energy=-33616543545

Zero-point correction= 0755814 (HartreeParticle)

Thermal correction to Energy= 0821226

Thermal correction to Enthalpy= 0822171

Thermal correction to Gibbs Free Energy= 0644312

Sum of electronic and zero-point Energies= -3360898540

Sum of electronic and thermal Energies= -3360833128

Sum of electronic and thermal Enthalpies= -3360832184

Sum of electronic and thermal Free Energies= -3361010043

Cartesian Coordinates

6 -1875958 -2419691 0366205

6 -1974412 -2594388 1771453

8 -2346464 -1750836 2671701

45 0413421 -1371276 0304592

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S37

1 0439916 2685027 -2806061

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1 2898652 2192216 -1378463

S38

6 8527503 2749879 -0491443

8 8681918 3937462 -0333674

8 9491815 1929187 -0922660

1 9099955 1036196 -0980541

-----------------------------------------------------------------------------

(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6222485 cm-1)

Electronic energy=-53693945293

Zero-point correction= 0987340 (HartreeParticle)

Thermal correction to Energy= 1074053

Thermal correction to Enthalpy= 1074998

Thermal correction to Gibbs Free Energy= 0852508

Sum of electronic and zero-point Energies= -5368407189

Sum of electronic and thermal Energies= -5368320476

Sum of electronic and thermal Enthalpies= -5368319532

Sum of electronic and thermal Free Energies= -5368542021

Cartesian Coordinates

7 1018033 0172791 0998849

6 1547920 0603116 2300537

8 1097402 -0276740 3198041

6 1078639 1104134 -0149294

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1 -0612769 2082703 1771292

S39

6 -0181742 5177152 0455708

1 1040309 5629054 -1261820

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6 -8525193 -0962312 -3615373

6 -8032614 0201111 -3071491

1 -9306722 -0927402 -4368446

1 -8415569 1166513 -3391652

S40

6 -7904390 -3960079 1575301

6 -7128569 -3041665 0903292

1 -8942659 -3727703 1793456

1 -7558619 -2094175 0602199

6 -7362484 -5199041 1991785

6 -6039779 -5482047 1743990

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1 -5603731 -6421541 2073509

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6 -4924187 2636807 -0074341

6 -4591516 3709646 -0910604

6 -4844760 2816248 1314660

6 -4208373 4938573 -0370231

6 -4474689 4049773 1847465

6 -4159145 5120685 1010063

6 -1554083 -4201573 0070775

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6 -1097438 -4815420 -1103086

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1 -4610613 3577440 -1986614

1 -5091842 1997100 1979304

1 -3872088 6078299 1427428

6 -4362241 4219456 3338745

6 -3896494 6093904 -1284520

9 -5010258 6807433 -1575773

9 -4652841 5480722 3723933

9 -5185412 3386328 4008455

9 -3103338 3959095 3776961

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9 -3376512 5681529 -2458393

6 1667161 -3977947 2056819

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9 -0229532 -6349637 -3240595

9 1298810 -4804036 -3321785

-----------------------------------------------------------------------------

(6-7)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-3995958 cm-1)

Electronic energy=-59768113872

Zero-point correction= 1104522 (HartreeParticle)

Thermal correction to Energy= 1203152

Thermal correction to Enthalpy= 1204096

S41

Thermal correction to Gibbs Free Energy= 0951900

Sum of electronic and zero-point Energies= -5975706865

Sum of electronic and thermal Energies= -5975608235

Sum of electronic and thermal Enthalpies= -5975607291

Sum of electronic and thermal Free Energies= -5975859487

Cartesian Coordinates

7 -0145821 0099970 1177967

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8 -0148818 -0228360 3401206

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S42

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6 -5828242 2880719 -0282403

S43

6 -5452172 3982214 -1064662

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6 -5037662 5171616 -0466261

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-----------------------------------------------------------------------------

7 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-10137031797

Zero-point correction= 0313425 (HartreeParticle)

S44

Thermal correction to Energy= 0333368

Thermal correction to Enthalpy= 0334312

Thermal correction to Gibbs Free Energy= 0260547

Sum of electronic and zero-point Energies= -1013389755

Sum of electronic and thermal Energies= -1013369812

Sum of electronic and thermal Enthalpies= -1013368868

Sum of electronic and thermal Free Energies= -1013442633

Cartesian Coordinates

6 1958158 -0328915 0244868

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8 1824584 -2724352 0230438

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1 -2783425 -2081877 -0192600

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6 -4032711 -0315388 -0217138

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1 -6442743 -0206175 2192123

1 -6007122 2235003 -1322999

1 -7256569 1641131 0742103

1 0978214 -2581442 -0284143

-----------------------------------------------------------------------------

7 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-10136928918

Zero-point correction= 0313090 (HartreeParticle)

S45

Thermal correction to Energy= 0333403

Thermal correction to Enthalpy= 0334347

Thermal correction to Gibbs Free Energy= 0259966

Sum of electronic and zero-point Energies= -1013379802

Sum of electronic and thermal Energies= -1013359489

Sum of electronic and thermal Enthalpies= -1013358545

Sum of electronic and thermal Free Energies= -1013432926

Cartesian Coordinates

6 -1966382 0359828 0287872

6 -2163797 1705424 0240034

8 -3347655 2306607 -0039702

8 -1169845 2571603 0470570

6 -1039012 3675264 -0446918

1 -0198898 4261822 -0074145

1 -1944046 4286354 -0459392

1 -0813218 3295358 -1446381

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1 6980365 -1792395 -0690554

1 7273167 -0781155 1562850

1 -3963764 1636324 -0372913

-----------------------------------------------------------------------------

(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1104784 cm-1)

Electronic energy=-21467973913

Zero-point correction= 0524914 (HartreeParticle)

S46

Thermal correction to Energy= 0567708

Thermal correction to Enthalpy= 0568653

Thermal correction to Gibbs Free Energy= 0442659

Sum of electronic and zero-point Energies= -2146272477

Sum of electronic and thermal Energies= -2146229683

Sum of electronic and thermal Enthalpies= -2146228739

Sum of electronic and thermal Free Energies= -2146354732

Cartesian Coordinates

6 3403513 -2201751 -0845733

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45 1738919 -0129892 0362952

8 3359321 0443495 1472143

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1 -1359571 3532100 3670573

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6 -6239311 -0517931 -2309260

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1 -5939364 -1165403 -3129673

S47

6 -7011567 1141531 -0203627

1 -6131819 -0342518 1088095

6 -7291398 1509547 -1522253

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1 -1767300 -0975363 -2598910

1 -0850811 -0325740 -3992535

1 -0590030 -1990499 -3457769

-----------------------------------------------------------------------------

TA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-751127 cm-1)

Electronic energy=-27542177098

Zero-point correction= 0641985 (HartreeParticle)

Thermal correction to Energy= 0696556

Thermal correction to Enthalpy= 0697500

Thermal correction to Gibbs Free Energy= 0541765

Sum of electronic and zero-point Energies= -2753575724

Sum of electronic and thermal Energies= -2753521154

Sum of electronic and thermal Enthalpies= -2753520210

Sum of electronic and thermal Free Energies= -2753675945

Cartesian Coordinates

6 1707046 -2129316 -2338884

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45 0119256 -1704749 0062256

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8 -2225753 -3493408 0388906

S48

8 -2902856 -2982112 -1745042

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S49

1 6434165 2268646 1587753

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8 8600123 3087707 0253618

8 7865304 3687903 -1779851

1 7079712 3450462 -2309469

-----------------------------------------------------------------------------

(R)-PPA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-650225 cm-1)

Electronic energy=-53693897274

Zero-point correction= 0990405 (HartreeParticle)

Thermal correction to Energy= 1077338

Thermal correction to Enthalpy= 1078282

Thermal correction to Gibbs Free Energy= 0851532

Sum of electronic and zero-point Energies= -5368399323

Sum of electronic and thermal Energies= -5368312390

Sum of electronic and thermal Enthalpies= -5368311445

Sum of electronic and thermal Free Energies= -5368538195

Cartesian Coordinates

6 2392666 0360472 0901233

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1 5025233 -0785721 1326354

1 5311218 -2294997 1965952

S50

6 6131831 -1493253 -1120279

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6 6570790 -0152712 -1020152

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6 10013502 2345673 0562484

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6 9669634 3686124 0754795

1 8501588 5079204 1915643

1 10713399 2068992 -0220082

1 10104049 4454538 0121962

6 3065103 1425858 1741127

1 2334147 1932943 2371764

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1 3497515 2163669 1057104

6 -0511582 -4060647 -3404557

1 0254363 -4673655 -3880543

1 -1203481 -4712110 -2863735

1 -1088714 -3510371 -4149858

6 -0366070 -3376660 2599931

1 -1384190 -3723346 2406427

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1 -0418794 -2649320 3416992

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1 2452330 0227213 -4882241

1 2643596 1683091 -3892743

6 -7733423 0809067 1557182

6 -7218928 -0499457 1383488

6 -6041013 -0737954 0703994

6 -5365050 0382337 0143449

6 -5840917 1681436 0226176

6 -7033563 1924816 0991382

1 -7768971 -1336280 1804989

6 -4809863 4702255 -1953367

6 -3467041 4842398 -1519808

6 -2904780 3978026 -0603607

6 -3729406 2944029 -0083214

6 -5064500 2784008 -0413805

6 -5626040 3656316 -1409155

1 -2865677 5649245 -1929570

6 -7435933 4349366 -2886221

6 -6943260 3498447 -1921481

S51

1 -8442776 4204424 -3266530

1 -7560620 2688356 -1552363

6 -6641607 5404828 -3392714

6 -5354963 5571958 -2936540

1 -7045275 6070851 -4149298

1 -4727424 6366395 -3331483

6 -8675677 3416825 1999656

6 -7531678 3230668 1255229

1 -9032559 4424259 2192288

1 -6994608 4089594 0871564

6 -9386856 2310703 2521749

6 -8920151 1035209 2306364

1 -10290732 2472859 3101102

1 -9445410 0177385 2717752

8 -3140915 2028866 0798244

8 -4169063 0139616 -0531610

15 -2757530 0590351 0145822

8 -1689067 0603123 -0888186

8 -2524340 -0281241 1432583

1 -1753046 -0924784 1320409

6 -1486149 4118131 -0174936

6 -0451521 4065543 -1118902

6 -1166093 4320656 1172835

6 0873470 4231707 -0718447

6 0161077 4499197 1563793

6 1185955 4466341 0620384

6 -5495968 -2116869 0590376

6 -5378411 -2913045 1737471

6 -5112874 -2657974 -0645921

6 -4891228 -4218097 1650179

6 -4639302 -3967101 -0726901

6 -4523171 -4756179 0418069

1 -5650062 -2505036 2704695

1 -5180207 -2056971 -1544650

1 -4147893 -5770271 0350743

1 -0679830 3867832 -2159398

1 -1953254 4353093 1917149

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6 0499651 4663406 3020366

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9 1575204 3942511 -2969895

9 1581099 5453166 3200311

9 -0519897 5197227 3723285

9 0791247 3469174 3599368

9 2751208 5270612 -1705811

9 2848090 3125041 -1402160

6 -4682050 -5021497 2905527

6 -4312045 -4560214 -2072748

9 -5565131 -4689587 3870269

9 -4794583 -6346592 2681604

9 -3442621 -4814703 3422069

9 -3358265 -5518518 -1974035

9 -5395104 -5144944 -2632086

9 -3869179 -3630271 -2940916

-----------------------------------------------------------------------------

S52

TA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-499597 cm-1)

Electronic energy=-27542202655

Zero-point correction= 0642154 (HartreeParticle)

Thermal correction to Energy= 0696806

Thermal correction to Enthalpy= 0697750

Thermal correction to Gibbs Free Energy= 0542073

Sum of electronic and zero-point Energies= -2753578111

Sum of electronic and thermal Energies= -2753523460

Sum of electronic and thermal Enthalpies= -2753522515

Sum of electronic and thermal Free Energies= -2753678193

Cartesian Coordinates

6 -1177050 -0444000 3064220

8 -0012192 -0415422 2553494

45 0186497 -0147397 0525506

8 0119762 -2223081 0252643

6 -0979913 -2819136 0137293

8 -2134258 -2242053 0170098

45 -2223528 -0164266 0372217

8 -2190939 1881065 0561765

6 -1065946 2458580 0736642

8 0065743 1884069 0786640

8 0227278 0122627 -1550239

6 -0873680 0125956 -2203511

8 -2025861 0019707 -1691176

8 -2276806 -0361548 2426788

6 3231328 1131361 -0373879

6 3391874 0156577 0628621

8 3340844 -1076586 0398175

8 3620983 0632614 1888645

7 3002920 0498672 -1701710

1 3262707 1199261 -2407062

6 3768024 -0756581 -2041273

8 3211553 -1658216 -2605844

8 5051985 -0562831 -1816877

6 3227674 2579029 -0360112

6 3769803 3325487 0717697

6 2692580 3328161 -1439215

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1 4186447 2793797 1562352

6 2725250 4723585 -1455973

1 2181684 2830247 -2261812

6 3269396 5433592 -0388086

1 4211761 5246400 1543434

1 2304667 5252990 -2307467

1 3292526 6519042 -0396761

1 2002162 0253963 -1861303

6 3592629 -0343510 2935269

1 3856687 0200765 3843587

1 2592886 -0774824 3036340

1 4313598 -1144615 2754372

6 -7233058 0273774 -0184299

1 -7141337 0505492 0886940

8 -6594102 1252868 -0979999

S53

1 -5659746 1278551 -0720502

6 -6691336 -1143156 -0404161

1 -7233008 -1812065 0279027

8 -6891662 -1502458 -1761242

1 -6750543 -2454835 -1842701

6 -5195611 -1228325 -0095662

8 -4522973 -0230629 0181926

8 -4724848 -2451708 -0204666

1 -3732335 -2483281 -0070562

6 -8734631 0286439 -0515057

8 -9510838 -0465549 0024360

8 -9098632 1200529 -1421018

1 -8284768 1656550 -1710231

6 -1264575 -0556528 4568597

1 -1229839 0450638 4997771

1 -2206011 -1023044 4861570

1 -0414664 -1121033 4955150

6 -1077325 3957024 0923702

1 -1032364 4177630 1995555

1 -0194080 4394129 0453986

1 -1992837 4387105 0515912

6 -0976989 -4316658 -0051076

1 -1536698 -4788867 0761906

1 -1480467 -4569671 -0989058

1 0045526 -4691989 -0066232

6 -0779461 0284646 -3703255

1 -0464055 1307027 -3936757

1 -0025147 -0399575 -4100635

1 -1745936 0095269 -4169657

6 5918524 -1725505 -2031469

1 6292956 -1667222 -3057229

1 5295919 -2617395 -1934471

6 7034402 -1693805 -1025828

6 6743408 -1793282 0342449

6 8365054 -1595669 -1443136

6 7778275 -1792524 1275405

1 5705250 -1853524 0659813

6 9401384 -1604896 -0506803

1 8593227 -1513166 -2503125

6 9108306 -1702105 0853393

1 7549168 -1865388 2334760

1 10432522 -1530939 -0839939

1 9912298 -1705649 1583936

-----------------------------------------------------------------------------

(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-708180 cm-1)

Electronic energy=-21468005889

Zero-point correction= 0525340 (HartreeParticle)

Thermal correction to Energy= 0568064

Thermal correction to Enthalpy= 0569008

Thermal correction to Gibbs Free Energy= 0443056

Sum of electronic and zero-point Energies= -2146275249

Sum of electronic and thermal Energies= -2146232525

Sum of electronic and thermal Enthalpies= -2146231580

S54

Sum of electronic and thermal Free Energies= -2146357533

Cartesian Coordinates

6 -2970566 -0846682 2527990

8 -1747172 -0691502 2207390

45 -1283975 -0327310 0236679

8 -1132842 -2363227 -0094819

6 -2177843 -3019834 -0397925

8 -3349643 -2536850 -0545963

45 -3619239 -0513581 -0275622

8 -3788570 1525670 0011297

6 -2749401 2177944 0358358

8 -1588913 1688223 0538703

8 -0961719 0041666 -1789280

6 -1949763 -0006505 -2606938

8 -3152438 -0209691 -2278405

8 -3960458 -0825743 1727895

6 1756087 1251776 -0167331

6 1828398 0196044 0762432

8 1836370 -1012412 0422056

8 1904531 0565531 2074661

7 1714184 0730437 -1559317

1 1989557 1508576 -2170590

6 2600723 -0434583 -1924451

8 2183537 -1286626 -2660432

8 3824622 -0219274 -1488095

6 1717498 2692706 -0031883

6 2128276 3351642 1155396

6 1281576 3523804 -1095659

6 2116750 4737183 1251059

1 2464126 2755362 1993034

6 1291043 4915776 -0995187

1 0866185 3090979 -2004538

6 1709576 5539342 0178160

1 2446551 5201766 2177072

1 0950441 5510209 -1839434

1 1713675 6621917 0260575

1 0756181 0428219 -1847512

6 1794824 -0496979 3028290

1 1956997 -0028496 4000466

1 0799662 -0949068 2993703

1 2547145 -1269649 2852652

6 -3274638 -1042012 3994602

1 -3379278 -0058545 4465398

1 -4211653 -1586311 4118199

1 -2453002 -1567491 4483870

6 -2904587 3660559 0602363

1 -3062453 3825965 1673557

1 -1990362 4181857 0312856

1 -3767677 4048147 0059617

6 -2025239 -4513130 -0570831

1 -2189242 -4997652 0397806

1 -2769311 -4891513 -1273365

1 -1014952 -4750851 -0906467

6 -1636030 0215876 -4067329

1 -1439463 1280397 -4235183

S55

1 -0738271 -0343585 -4341776

1 -2479388 -0088330 -4686950

6 4786516 -1300099 -1725548

1 5320588 -1058798 -2648702

1 4214218 -2217293 -1879817

6 5718355 -1397947 -0550788

6 5212092 -1708081 0719790

6 7094374 -1218684 -0720816

6 6080761 -1835468 1801808

1 4139055 -1827279 0848827

6 7963963 -1356270 0363425

1 7488991 -0972903 -1703837

6 7457339 -1664056 1625940

1 5685059 -2072209 2785399

1 9031888 -1218039 0221536

1 8131123 -1768453 2471650

-----------------------------------------------------------------------------

(R)-PPA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-414624 cm-1)

Electronic energy=-53693946481

Zero-point correction= 0990776 (HartreeParticle)

Thermal correction to Energy= 1077595

Thermal correction to Enthalpy= 1078539

Thermal correction to Gibbs Free Energy= 0851928

Sum of electronic and zero-point Energies= -5368403872

Sum of electronic and thermal Energies= -5368317053

Sum of electronic and thermal Enthalpies= -5368316109

Sum of electronic and thermal Free Energies= -5368542720

Cartesian Coordinates

6 -1184741 -2415891 1866165

8 -2361106 -1963161 1692463

45 -2686130 -0604460 0187532

8 -2348374 0956315 1544484

6 -1182318 1342232 1803585

8 -0117327 0881935 1233529

45 -0307979 -0607450 -0235223

8 -0626912 -2070431 -1634805

6 -1804934 -2539905 -1776593

8 -2842914 -2147531 -1156502

8 -2876856 0746410 -1384708

6 -1824966 1207530 -1955601

8 -0640633 0868158 -1674968

8 -0140342 -2051132 1233743

6 -6003579 -0571268 -0966090

6 -5960637 -0480573 0436701

8 -5666706 0578926 1042551

8 -6268642 -1625910 1117916

7 -5644755 0732575 -1583899

1 -5970135 0696521 -2557273

6 -6213895 1993856 -0987310

8 -5534727 2983365 -0932048

8 -7504875 1845197 -0769367

S56

6 -6307928 -1648862 -1883623

6 -7012915 -2810046 -1474334

6 -5933020 -1589274 -3250243

6 -7325799 -3818964 -2375999

1 -7315344 -2897810 -0439432

6 -6269389 -2599877 -4152019

1 -5312575 -0774855 -3621863

6 -6970028 -3726410 -3727027

1 -7871991 -4689275 -2020238

1 -5960755 -2506909 -5190485

1 -7227781 -4516752 -4425476

1 -4611902 0898459 -1601761

6 -6006979 -1598999 2524186

1 -6395559 -2543372 2909279

1 -4931839 -1534240 2717432

1 -6509058 -0758208 3008914

6 -1016114 -3512286 2891084

1 -1007404 -4469451 2358963

1 -0065181 -3404481 3414442

1 -1850071 -3508433 3593577

6 -1970703 -3677276 -2755475

1 -1560232 -4584737 -2303173

1 -3025257 -3826552 -2987889

1 -1398223 -3470903 -3662752

6 -0985744 2406878 2854842

1 -0432939 1980690 3698619

1 -0391960 3234308 2457811

1 -1951997 2772444 3200859

6 -2040557 2214876 -3059837

1 -2354296 1682794 -3965006

1 -2837163 2907344 -2776980

1 -1120629 2755708 -3272842

6 -8180324 2976345 -0130404

1 -8620876 3582596 -0926926

1 -7416424 3568102 0378708

6 -9225038 2453845 0815509

6 -8848456 1639444 1893395

6 -10568809 2801696 0649502

6 -9813139 1183451 2789598

1 -7804511 1356450 2005615

6 -11532336 2351193 1554721

1 -10864423 3427690 -0189134

6 -11154984 1540749 2625294

1 -9518659 0548828 3620635

1 -12573811 2628184 1418952

1 -11902909 1185412 3328539

6 7288713 3007492 0675818

6 6101668 3764257 0514799

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6 7298951 1621053 0311210

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6 5805080 -3130227 -1338442

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6 5086647 -1217748 -0089690

S57

6 6037505 -0391472 -0664296

6 6880177 -0939403 -1692522

1 5739375 -4187213 -1581304

6 8572858 -0717630 -3431421

6 7796980 -0152888 -2443185

1 9260686 -0094765 -3995607

1 7874726 0908296 -2239290

6 8477767 -2098370 -3724604

6 7585632 -2884151 -3033147

1 9099780 -2530629 -4502530

1 7489121 -3942364 -3260675

6 9601357 1470980 1095250

6 8483107 0872901 0557293

1 10491613 0876917 1279337

1 8497963 -0185220 0325820

6 9600566 2848741 1416978

6 8464880 3597179 1213896

1 10491632 3307547 1834605

1 8444139 4652154 1473843

8 4184129 -0666855 0828423

8 3777344 1250287 -0770697

15 2974172 0204442 0183752

8 1985896 -0550111 -0635456

8 2443333 0981113 1440578

1 1432604 1030733 1467106

6 3950932 -3448520 0308961

6 2987785 -4154360 -0424952

6 3967872 -3574007 1703163

6 2075109 -4981636 0227631

6 3059191 -4413846 2347632

6 2115548 -5129437 1614189

6 3690388 4005394 -0077350

6 3244829 4766234 1011248

6 2954800 4043510 -1271081

6 2091661 5546258 0908216

6 1811209 4834826 -1370422

6 1369527 5590074 -0283259

1 3789554 4734109 1948250

1 3272546 3452695 -2121621

1 0475030 6196396 -0362284

1 2936723 -4037301 -1500888

1 4700703 -3028892 2286826

1 1420047 -5791184 2117491

6 3057303 -4500327 3850188

6 1011585 -5723308 -0536673

9 1093046 -5523912 -1866353

9 2622705 -5702501 4284767

9 4284976 -4294372 4370604

9 2238857 -3566220 4398495

9 1085388 -7056218 -0318562

9 -0233153 -5341814 -0148444

6 1575903 6279767 2117371

6 1078540 4927298 -2683089

9 2573229 6640796 2951638

9 0897815 7395322 1778781

9 0724049 5505188 2836555

9 -0241757 5157826 -2503174

S58

9 1553626 5935396 -3448141

9 1196745 3792373 -3407529

-----------------------------------------------------------------------------

(6-9)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-396658 cm-1)

Electronic energy=-21467888104

Zero-point correction= 0524352 (HartreeParticle)

Thermal correction to Energy= 0567526

Thermal correction to Enthalpy= 0568470

Thermal correction to Gibbs Free Energy= 0439649

Sum of electronic and zero-point Energies= -2146264459

Sum of electronic and thermal Energies= -2146221285

Sum of electronic and thermal Enthalpies= -2146220341

Sum of electronic and thermal Free Energies= -2146349162

Cartesian Coordinates

7 2353784 1083206 1383783

6 2647493 -0111798 0517335

8 3967323 -0215556 0419764

6 1155876 1905196 1080622

6 0340066 2089210 2240603

8 0769539 1233852 3283588

6 -0069707 1192834 4440328

8 1797679 -0816787 0068035

8 -0596891 2852201 2412593

8 -1820515 1504932 -0821240

6 -2950316 1585057 -1397170

8 -3798552 0641815 -1515699

45 -3350035 -1184403 -0666960

8 -2803143 -2973002 0213878

6 -1653100 -3066502 0751135

8 -0780985 -2145309 0828208

45 -1228432 -0279965 0017461

8 -2123329 0224115 1814863

6 -3371969 0029745 1962198

8 -4147727 -0527792 1121944

8 -0483217 -0863078 -1831139

6 -1251969 -1467285 -2642722

8 -2470964 -1774038 -2438573

1 2138091 0735749 2344219

1 0497391 0664451 5209072

1 -0992286 0655586 4209959

1 -0311894 2205296 4770233

6 1312602 2852647 -0010683

6 0358709 3876259 -0235964

6 2429315 2812184 -0877116

6 0531005 4797557 -1260946

1 -0503009 3929357 0415308

6 2587562 3741030 -1908166

1 3199105 2051878 -0767291

6 1643111 4743422 -2110167

1 -0214748 5577064 -1397738

1 3461244 3674622 -2551727

S59

1 1766167 5467241 -2910260

1 3223013 1636839 1425351

6 4451080 -1353450 -0387183

1 3976322 -2256115 0003146

1 4104206 -1189630 -1410111

6 5945718 -1394589 -0281521

6 6562641 -2160835 0715570

6 6740397 -0656856 -1168301

6 7952560 -2188515 0826390

1 5951598 -2740223 1403180

6 8130351 -0682606 -1058300

1 6268106 -0063763 -1947250

6 8737420 -1448401 -0060404

1 8422240 -2789105 1599585

1 8738787 -0110191 -1751977

1 9820007 -1472158 0022788

6 -3980831 0491147 3267619

1 -3751001 -0240720 4049691

1 -3540671 1448096 3555464

1 -5064047 0574780 3174330

6 -1280471 -4417792 1322876

1 -0538250 -4305506 2114537

1 -2169892 -4927968 1696334

1 -0846964 -5030431 0524906

6 -3331874 2930982 -1969502

1 -3946558 3463028 -1235399

1 -2436979 3521347 -2168995

1 -3925375 2799851 -2876212

6 -0674385 -1830565 -3993261

1 -0808807 -0981733 -4672425

1 0394760 -2030831 -3906214

1 -1197466 -2691985 -4410945

-----------------------------------------------------------------------------

TA(6-9)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-281289 cm-1)

Electronic energy=-27542078531

Zero-point correction= 0641462 (HartreeParticle)

Thermal correction to Energy= 0696368

Thermal correction to Enthalpy= 0697312

Thermal correction to Gibbs Free Energy= 0539490

Sum of electronic and zero-point Energies= -2753566391

Sum of electronic and thermal Energies= -2753511485

Sum of electronic and thermal Enthalpies= -2753510541

Sum of electronic and thermal Free Energies= -2753668363

Cartesian Coordinates

7 -4212677 1153826 -0796777

6 -3952257 -0302524 -1058037

8 -5073285 -0967565 -0808074

6 -3250379 1922675 0049256

6 -2752378 3070421 -0644461

8 -3086478 3007795 -2016714

6 -2503665 4028250 -2832716

S60

8 -2906491 -0709758 -1463331

8 -2125974 4022928 -0207025

8 -0078118 1642316 1418537

6 1023898 1676476 2046772

8 2124585 1160504 1659959

45 2165762 0207096 -0155446

8 2097306 -0750579 -2014157

6 0979182 -0801352 -2652947

8 -0100304 -0302314 -2251140

45 -0191470 0699968 -0398293

8 0362163 2445208 -1366999

6 1595410 2729551 -1477919

8 2570730 2012509 -1082712

8 -0577227 -1095582 0573872

6 0396846 -1819062 0947011

8 1633514 -1570481 0766817

1 -4129861 1645902 -1712083

1 -2908464 3879389 -3835357

1 -1416782 3921358 -2838172

1 -2767003 5020212 -2457677

6 -3488488 1837873 1483704

6 -2905338 2768418 2379973

6 -4330549 0849403 2043258

6 -3167601 2707137 3742835

1 -2257668 3534409 1976594

6 -4582630 0796893 3416389

1 -4797981 0093048 1419785

6 -4006845 1723622 4280459

1 -2713812 3446635 4398543

1 -5238202 0021038 3804266

1 -4203319 1683980 5347760

1 -5179836 1231707 -0449005

6 -4995780 -2429560 -0994738

1 -4848867 -2612764 -2061877

1 -4112706 -2776098 -0453791

6 -6268055 -3029689 -0477250

6 -7345453 -3265110 -1340112

6 -6396532 -3345433 0881840

6 -8535027 -3806615 -0852796

1 -7250701 -3026394 -2396498

6 -7585783 -3884518 1370800

1 -5562020 -3169149 1555794

6 -8656161 -4115525 0503493

1 -9364070 -3989413 -1529848

1 -7676088 -4128230 2425045

1 -9581084 -4539352 0883424

6 1933078 4036752 -2160996

1 1763733 3933632 -3238133

1 1270171 4822082 -1790957

1 2976455 4301775 -1988713

6 0998646 -1515101 -3985236

1 1354916 -2540486 -3848487

1 0001941 -1524149 -4425197

1 1697259 -1011134 -4660147

6 1038311 2419627 3362192

1 1287577 3468693 3169447

1 0049486 2379907 3821141

S61

1 1796917 2002457 4026329

6 0062911 -3086355 1704359

1 -0045909 -2841593 2766418

1 -0884511 -3498555 1352701

1 0865313 -3817829 1599350

6 6993234 -1025860 0867445

1 7105047 0057776 0718468

8 6186033 -1310556 1993486

1 5319856 -0899149 1844961

6 6454453 -1622686 -0437367

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8 6420127 -3034513 -0313129

1 6205329 -3402692 -1180399

6 5042449 -1118364 -0740954

8 4430983 -0367569 0022007

8 4566286 -1606513 -1867947

1 3615493 -1324416 -2020130

6 8400715 -1586663 1128346

8 9293220 -1469439 0322862

8 8549484 -2187815 2314434

1 7679542 -2159650 2757952

-----------------------------------------------------------------------------

Type-I Transition State

re-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6363890 cm-1)

Electronic energy=-42362605561

Zero-point correction= 0774875 (HartreeParticle)

Thermal correction to Energy= 0838538

Thermal correction to Enthalpy= 0839482

Thermal correction to Gibbs Free Energy= 0665082

Sum of electronic and zero-point Energies= -4235485681

Sum of electronic and thermal Energies= -4235422018

Sum of electronic and thermal Enthalpies= -4235421074

Sum of electronic and thermal Free Energies= -4235595474

Cartesian Coordinates

6 -1112381 -2556490 0520175

6 -0110152 -3311269 -0151299

8 0450366 -2955932 -1276316

8 0335645 -4425371 0386380

6 1367086 -5175573 -0286881

1 1759476 -5854922 0468164

1 0921365 -5734975 -1112456

1 2150180 -4523080 -0670627

7 -2020010 -1940843 -0412409

6 -2762691 -2679345 -1302341

8 -2568164 -3849029 -1582191

8 -3718408 -1886137 -1850476

1 -2395580 -1032603 -0180767

6 -1679715 -3059405 1816833

6 -0830362 -3401226 2885144

6 -3065367 -3125220 2025939

6 -1351299 -3824297 4105237

S62

1 0245963 -3341537 2757934

6 -3585064 -3540758 3252981

1 -3745980 -2842236 1230796

6 -2733281 -3897302 4297599

1 -0673854 -4087923 4912975

1 -4662368 -3585832 3387247

1 -3138574 -4220207 5252286

6 -4637182 -2534397 -2765600

1 -4932749 -1740462 -3455074

1 -4097907 -3311739 -3310080

6 -5835344 -3099953 -2042910

6 -6935538 -2283033 -1751270

6 -5853181 -4439877 -1633032

6 -8040288 -2796881 -1072281

1 -6921632 -1239047 -2053558

6 -6958583 -4955264 -0954570

1 -4989842 -5065981 -1836280

6 -8054430 -4136031 -0675522

1 -8889268 -2154935 -0854599

1 -6963695 -5996076 -0643364

1 -8915844 -4538678 -0149925

1 -0432530 -1227376 0901288

6 5056046 2599913 -1660025

6 5173792 1214505 -1388106

6 4240351 0533582 -0631106

6 3160944 1291310 -0092793

6 3038331 2661194 -0233812

6 3972010 3344350 -1090139

1 6028065 0678202 -1791377

6 1163468 5244749 1911577

6 -0167128 4913424 1560036

6 -0468975 3812369 0783607

6 0614455 3022630 0297576

6 1942735 3384217 0477098

6 2240901 4472508 1371630

1 -0976922 5528178 1942760

6 3803897 5839852 2648006

6 3564303 4797176 1780023

1 4822636 6060039 2953178

1 4393123 4203591 1413917

6 2737980 6621050 3152967

6 1444520 6323918 2792658

1 2943184 7443040 3832033

1 0613180 6902959 3185760

6 4763984 5324696 -2268037

6 3849363 4717986 -1435095

1 4642932 6372960 -2524607

1 3015674 5289539 -1046003

6 5854805 4596364 -2797783

6 5993285 3260981 -2499844

1 6571235 5090167 -3447226

1 6815818 2684198 -2914241

8 0287816 1917670 -0484130

8 2180378 0616226 0631639

15 0741076 0400194 -0109354

8 -0148375 -0143694 1044672

8 0791820 -0405992 -1365594

S63

1 0397264 -1958129 -1427591

6 -1888315 3558584 0406122

6 -2547417 2348540 0680574

6 -2608666 4593946 -0200386

6 -3894575 2200483 0354785

6 -3957335 4433148 -0530613

6 -4607993 3236900 -0255182

6 4381664 -0924402 -0384079

6 4778230 -1776788 -1425136

6 4163208 -1478838 0887731

6 4978109 -3137597 -1194098

6 4357452 -2841324 1108673

6 4779328 -3678333 0075436

1 4916446 -1380073 -2424203

1 3847466 -0847520 1708049

1 4949978 -4733527 0256833

1 -2012307 1536199 1158936

1 -2109836 5530742 -0426004

1 -5653831 3111050 -0508896

6 -4675946 5566766 -1214201

6 -4643195 0935891 0683438

9 -5582483 1147002 1629354

9 -6001107 5339369 -1321372

9 -4513774 6728324 -0540391

9 -4197847 5772223 -2461576

9 -5280650 0442366 -0399485

9 -3820240 -0035250 1149404

6 5322661 -4064596 -2329759

6 4042237 -3446673 2450975

9 5820647 -3405819 -3395171

9 6232097 -4991169 -1956576

9 4226558 -4740320 -2750617

9 4928409 -4408002 2786754

9 4029924 -2532062 3438175

9 2817306 -4037763 2437554

-----------------------------------------------------------------------------

Type-II Transition State

re-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5441217 cm-1)

Electronic energy=-53694129696

Zero-point correction= 0987370 (HartreeParticle)

Thermal correction to Energy= 1074321

Thermal correction to Enthalpy= 1075265

Thermal correction to Gibbs Free Energy= 0849411

Sum of electronic and zero-point Energies= -5368425600

Sum of electronic and thermal Energies= -5368338649

Sum of electronic and thermal Enthalpies= -5368337704

Sum of electronic and thermal Free Energies= -5368563558

Cartesian Coordinates

6 -0355791 0318420 1438342

6 -0832071 -0943949 0985474

8 -0594165 -1427378 -0206111

S64

8 -1518145 -1714367 1793716

6 -2034398 -2967776 1294376

1 -2394918 -3491351 2178285

1 -2849080 -2758017 0600954

1 -1253804 -3540359 0796518

7 -0374686 1294763 0379047

6 -1512675 1648553 -0289738

8 -2595432 1093462 -0134730

8 -1250434 2654009 -1142759

1 0401361 1934525 0284464

6 -0677684 0782684 2828009

6 -0409257 -0044900 3934036

6 -1176458 2071070 3071217

6 -0664175 0391113 5231664

1 -0003255 -1039421 3776202

6 -1421982 2509031 4373656

1 -1365425 2743338 2242112

6 -1172914 1672023 5460658

1 -0453035 -0269260 6068464

1 -1810452 3511034 4533891

1 -1363760 2014242 6473770

6 -2373436 3331542 -1780923

1 -2012896 3548623 -2788966

1 -3221417 2649517 -1841159

6 -2701699 4599597 -1033300

6 -1959906 5765343 -1266737

6 -3718828 4616975 -0068818

6 -2228394 6933002 -0553432

1 -1166017 5754442 -2009609

6 -3986525 5787514 0644978

1 -4297727 3717380 0121602

6 -3244649 6945460 0404863

1 -1647673 7831019 -0744335

1 -4776878 5793965 1390716

1 -3456881 7854568 0960732

45 -6920147 -0775828 -0802326

8 -6694240 -1663841 1050634

6 -5621751 -1453907 1701478

8 -4625412 -0768253 1304972

45 -4729692 0184530 -0526383

8 -4980124 1085033 -2384398

6 -6066490 0889214 -3021845

8 -7041439 0172548 -2634646

8 -6028735 -2396133 -1723567

6 -4765448 -2404266 -1863777

8 -3958755 -1509982 -1444133

8 -7714844 0894367 0117391

6 -6925725 1814197 0497604

8 -5657487 1813021 0370506

6 -6210506 1595870 -4351564

1 -6427068 2654035 -4170572

1 -5272396 1538238 -4907897

1 -7026317 1160486 -4928956

6 -7536946 3026206 1164990

1 -7125488 3129598 2173263

1 -7265160 3925627 0604673

1 -8621609 2931890 1213586

S65

6 -4158247 -3568756 -2614205

1 -3832424 -3219178 -3599465

1 -3275167 -3944274 -2093053

1 -4892528 -4364376 -2742150

6 -5529972 -2066231 3081616

1 -4521264 -1962150 3481536

1 -6234486 -1552845 3743631

1 -5826001 -3117573 3041393

1 1189693 0153195 1460855

6 5823348 -3813149 -2295614

6 4650694 -4376866 -1734609

6 3912662 -3722089 -0768160

6 4393207 -2456521 -0325909

6 5581966 -1895931 -0754231

6 6303736 -2552338 -1811955

1 4330546 -5356744 -2077405

6 7856940 0701176 0939716

6 7052558 1853930 0772873

6 5768767 1787907 0268378

6 5274761 0510405 -0128644

6 6067361 -0628904 -0132622

6 7364821 -0564418 0487282

1 7448603 2816464 1083944

6 9403098 -1608511 1321125

6 8172627 -1713758 0710590

1 9995958 -2502514 1490506

1 7804980 -2687218 0409475

6 9899054 -0350781 1737990

6 9137007 0778832 1552517

1 10872869 -0283313 2213442

1 9496528 1749685 1882839

6 8100681 -2650688 -3454169

6 7450964 -1989595 -2434809

1 8969291 -2195550 -3920754

1 7808657 -1020186 -2110028

6 7645259 -3912011 -3904497

6 6527868 -4477478 -3336104

1 8171806 -4423682 -4704387

1 6156800 -5438105 -3683115

8 3977307 0459898 -0634087

8 3629374 -1749129 0602138

15 2809066 -0456734 0031733

8 2301520 0224935 1336142

8 1783491 -0766552 -1008452

1 0220890 -1010853 -0627235

6 5002564 3051097 0071964

6 3740744 3275188 0643859

6 5597122 4079147 -0671278

6 3106033 4505960 0471632

6 4950615 5304596 -0845196

6 3701284 5525561 -0274442

6 2688608 -4341941 -0199857

6 1761796 -4974964 -1042676

6 2451107 -4349717 1182913

6 0647795 -5622550 -0511883

6 1331709 -4996460 1706178

6 0431678 -5650747 0866620

S66

1 1900118 -4943220 -2116947

1 3142690 -3857677 1854920

1 -0430023 -6163932 1278826

1 3265528 2497491 1231116

1 6569714 3917455 -1123715

1 3197612 6475555 -0406050

6 5595615 6361289 -1703392

6 1793824 4791794 1153012

9 1971462 5451110 2316861

9 5076882 7585429 -1472599

9 6927621 6432696 -1483161

9 5430943 6098193 -3018948

9 0986503 5552678 0385634

9 1121409 3651057 1447435

6 -0377913 -6266626 -1406313

6 1038433 -4914859 3181274

9 -0071737 -6149737 -2711791

9 -0520892 -7581461 -1133813

9 -1599230 -5700882 -1221436

9 0420321 -6026545 3632704

9 2153807 -4734878 3914243

9 0211185 -3871184 3452052

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-(7-11)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5403495 cm-1)

Electronic energy=-59768300125

Zero-point correction= 1104016 (HartreeParticle)

Thermal correction to Energy= 1203034

Thermal correction to Enthalpy= 1203978

Thermal correction to Gibbs Free Energy= 0946173

Sum of electronic and zero-point Energies= -5975725997

Sum of electronic and thermal Energies= -5975626978

Sum of electronic and thermal Enthalpies= -5975626034

Sum of electronic and thermal Free Energies= -5975883839

Cartesian Coordinates

6 0941061 0531714 1709750

6 0253944 -0662902 1355409

8 0294973 -1205403 0167038

8 -0442311 -1308976 2259623

6 -1154963 -2503633 1871271

1 -1486880 -2945597 2809449

1 -2003375 -2219440 1248327

1 -0502850 -3187637 1330758

7 0937249 1481055 0626143

6 -0209489 1972972 0067885

8 -1335387 1561728 0324246

8 0096225 2945073 -0814632

1 1770478 2024416 0449287

6 0833944 1064904 3108272

6 1124199 0237282 4208698

6 0519435 2409364 3356335

S67

6 1067157 0731131 5509414

1 1390028 -0802572 4044728

6 0471907 2904030 4660775

1 0319245 3080545 2529010

6 0739911 2068873 5744567

1 1290682 0070023 6342381

1 0222842 3948816 4824883

1 0703360 2455159 6759148

6 -0990190 3777527 -1312083

1 -0675867 4039344 -2324979

1 -1904362 3186315 -1359864

6 -1144016 5007982 -0452747

6 -0296184 6107711 -0641235

6 -2104571 5050887 0567595

6 -0407661 7237441 0168449

1 0457731 6074512 -1423757

6 -2214765 6183428 1378025

1 -2760800 4199772 0726079

6 -1370425 7277397 1179872

1 0254202 8084445 0011682

1 -2961350 6209437 2167197

1 -1460203 8157361 1810831

45 -5892425 0051179 -0411601

8 -5808644 -0835664 1440812

6 -4734836 -0740361 2118005

8 -3661894 -0166473 1747618

45 -3609775 0780872 -0080094

8 -3730669 1695834 -1971748

6 -4790625 1619936 -2648048

8 -5855319 1005843 -2271985

8 -5150383 -1657887 -1307555

6 -3889545 -1804013 -1405071

8 -3006181 -0996202 -0971721

8 -6521120 1811764 0481627

6 -5644583 2639001 0887908

8 -4383166 2500567 0790172

6 -4839288 2295206 -3998375

1 -5610266 3071858 -3988842

1 -3873784 2738615 -4239504

1 -5115946 1565426 -4764784

6 -6141005 3896238 1567202

1 -5939323 3822220 2640812

1 -5595792 4763678 1187301

1 -7212749 4020342 1411478

6 -3390222 -3045286 -2111503

1 -2849085 -2747213 -3014839

1 -2684627 -3585155 -1475429

1 -4223261 -3694955 -2380102

6 -4748116 -1364583 3495432

1 -3758342 -1316152 3949276

1 -5463546 -0825301 4123760

1 -5090232 -2400697 3427281

1 2447814 0168480 1565600

6 6090495 -4476068 -2490086

6 4937723 -4866563 -1764862

6 4406204 -4085425 -0757522

6 5084218 -2872608 -0445382

S68

6 6268092 -2480503 -1042215

6 6770434 -3263859 -2140095

1 4464230 -5812285 -2013018

6 9030606 -0120992 0220044

6 8351213 1114739 0096764

6 7013666 1187316 -0237916

6 6327523 -0032842 -0507932

6 6973950 -1260231 -0552090

6 8339218 -1332578 -0100751

1 8893518 2032296 0306788

6 10331926 -2586882 0529120

6 9029230 -2563084 0081700

1 10832679 -3539983 0671409

1 8514406 -3494685 -0119374

6 11021790 -1384841 0813285

6 10379572 -0178072 0663736

1 12050131 -1419461 1159980

1 10889781 0753125 0895045

6 8325532 -3651629 -3975143

6 7888228 -2872458 -2926349

1 9176174 -3326361 -4566692

1 8392854 -1940575 -2702386

6 7675418 -4866932 -4293766

6 6579186 -5266303 -3565730

1 8036206 -5473792 -5118636

1 6059404 -6188791 -3810162

8 4980492 0061254 -0850518

8 4530604 -2040860 0527532

15 3802191 -0681037 -0009523

8 3536724 0102846 1309133

8 2632196 -0902965 -0910083

1 1106588 -0915229 -0354923

6 6378404 2526572 -0394897

6 5252619 2927197 0339621

6 6971990 3443683 -1272983

6 4751356 4222453 0196118

6 6457017 4732602 -1418243

6 5344484 5130824 -0682321

6 3192492 -4521743 -0021195

6 2103260 -5065424 -0719372

6 3118307 -4440253 1377678

6 0986057 -5539125 -0033862

6 1994653 -4911636 2056139

6 0928613 -5478317 1359056

1 2118681 -5096704 -1802390

1 3938886 -4013859 1940505

1 0061944 -5853036 1892183

1 4779289 2236566 1028813

1 7839461 3145661 -1851503

1 4945106 6132382 -0788722

6 7070641 5671811 -2423667

6 3604112 4694493 1049987

9 4038090 5331144 2157617

9 6886379 6964405 -2080228

9 8400236 5467187 -2550917

9 6527355 5505968 -3650296

9 2806344 5556009 0384599

S69

9 2830886 3662278 1469475

6 -0197373 -6103044 -0774265

6 1882540 -4726718 3546700

9 -0079378 -5975720 -2109178

9 -0378258 -7412913 -0502192

9 -1343032 -5471703 -0404352

9 1202873 -5737384 4128318

9 3086657 -4640427 4142987

9 1208321 -3583848 3841025

6 -10746211 -1573071 -0814418

1 -10216191 -2533763 -0890190

8 -10574023 -0987089 0460769

1 -9627183 -0803679 0571780

6 -10268632 -0683241 -1967736

1 -10414031 -1246068 -2900235

8 -11023292 0518781 -1956698

1 -10857620 0982279 -2788210

6 -8787560 -0326093 -1830539

8 -8128369 -0604404 -0827274

8 -8334146 0341849 -2872634

1 -7387177 0634908 -2737192

6 -12241701 -1871553 -1010214

8 -12658348 -2408191 -2009134

8 -13022163 -1502411 0011441

1 -12442376 -1077343 0672958

-----------------------------------------------------------------------------

Type-I Transition State

si-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6588400 cm-1)

Electronic energy=-42362683105

Zero-point correction= 0774863 (HartreeParticle)

Thermal correction to Energy= 0838235

Thermal correction to Enthalpy= 0839180

Thermal correction to Gibbs Free Energy= 0668384

Sum of electronic and zero-point Energies= -4235493448

Sum of electronic and thermal Energies= -4235430075

Sum of electronic and thermal Enthalpies= -4235429131

Sum of electronic and thermal Free Energies= -4235599926

Cartesian Coordinates

6 -0434311 -2801149 -0012093

6 0050421 -3021866 1306982

8 -0076244 -2178786 2294920

8 0750742 -4104814 1567921

6 1359680 -4238817 2870907

1 1890257 -5189189 2831183

1 0588826 -4263141 3642951

1 2050262 -3417245 3065050

7 -1711280 -2136305 -0017020

6 -2771090 -2603603 0720967

8 -2701078 -3469845 1573840

8 -3904699 -1930814 0380687

S70

1 -1927653 -1474862 -0750981

6 -0182289 -3816986 -1087164

6 1125203 -4249788 -1370913

6 -1225384 -4294920 -1893665

6 1374975 -5151634 -2401548

1 1957318 -3877913 -0782741

6 -0973953 -5193201 -2932257

1 -2240308 -3956270 -1713489

6 0325106 -5630478 -3189495

1 2396690 -5465968 -2593615

1 -1800060 -5550956 -3540868

1 0519871 -6327959 -3999106

6 -5058845 -2171162 1220083

1 -5076408 -1400340 1996101

1 -4931238 -3144550 1701481

6 -6314611 -2117147 0387162

6 -7401737 -1340375 0805640

6 -6430542 -2870243 -0789019

6 -8589398 -1325409 0069151

1 -7315076 -0737720 1705668

6 -7611899 -2850029 -1527830

1 -5587269 -3465177 -1127141

6 -8696907 -2080256 -1098670

1 -9424636 -0718055 0406086

1 -7687967 -3435858 -2439518

1 -9617568 -2066668 -1674961

1 -0298086 -1236952 1991105

6 4578886 2922488 -2115232

6 4926356 1697731 -1493575

6 4127239 1116604 -0529974

6 2941799 1806559 -0149712

6 2571454 3034792 -0673651

6 3379037 3600960 -1721165

1 5847004 1203856 -1791960

6 0042384 5591932 0732935

6 -1149063 4844097 0563345

6 -1139400 3545539 0092960

6 0123918 2987572 -0258959

6 1316739 3689719 -0196966

6 1300741 5012977 0363998

1 -2095944 5312207 0817245

6 2419515 7025087 1161873

6 2482718 5763253 0612591

1 3336650 7575397 1350142

1 3445780 5327019 0375826

6 1173163 7609195 1489472

6 0011397 6903395 1280650

1 1138644 8607263 1915674

1 -0951366 7332791 1544637

6 3821052 5286640 -3425543

6 3019817 4784305 -2423816

1 3520948 6188556 -3950806

1 2095674 5289582 -2171583

6 5025953 4636920 -3782625

6 5391405 3476631 -3141512

1 5650351 5048327 -4569897

1 6303802 2955491 -3418875

S71

8 0150713 1667372 -0706841

8 2124657 1202514 0804437

15 0720674 0528681 0313969

8 -0143390 0269705 1506297

8 1028759 -0669806 -0619324

1 0475982 -1625427 -0358103

6 -2396787 2763514 -0029543

6 -3360688 2812298 0989896

6 -2662186 1977022 -1158413

6 -4552272 2097835 0876380

6 -3848203 1248147 -1254292

6 -4805403 1305580 -0245438

6 4494451 -0192701 0071866

6 4817429 -1276583 -0758343

6 4562421 -0366497 1460067

6 5207787 -2497863 -0211186

6 4961301 -1590614 2001375

6 5287503 -2662652 1172895

1 4748998 -1167503 -1834494

1 4319049 0457706 2120358

1 5608931 -3606539 1597077

1 -3170480 3395535 1883525

1 -1939880 1927010 -1964008

1 -5722261 0734981 -0327307

6 -4047308 0369127 -2459558

6 -5557194 2112896 1997255

9 -5395044 3172002 2816312

9 -5259825 -0207280 -2488914

9 -3889860 1060176 -3610259

9 -3121702 -0631117 -2491257

9 -6824612 2144873 1530526

9 -5461518 0998990 2770743

6 5496204 -3678023 -1101401

6 4999125 -1752000 3498108

9 6585537 -4358694 -0684301

9 4464888 -4560598 -1097171

9 5704202 -3314128 -2381934

9 5473318 -0647616 4109522

9 3757119 -1970868 4003249

9 5766398 -2794700 3876977

-----------------------------------------------------------------------------

Type-II Transition State

si-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8184678 cm-1)

Electronic energy=-53694239778

Zero-point correction= 0986380 (HartreeParticle)

Thermal correction to Energy= 1073214

Thermal correction to Enthalpy= 1074158

Thermal correction to Gibbs Free Energy= 0848629

Sum of electronic and zero-point Energies= -5368437597

Sum of electronic and thermal Energies= -5368350764

Sum of electronic and thermal Enthalpies= -5368349820

Sum of electronic and thermal Free Energies= -5368575349

S72

Cartesian Coordinates

6 0422964 -1892522 -0361486

6 0860989 -2428578 0883576

8 1094294 -1721273 1952701

8 1124200 -3713658 0970303

6 1713781 -4223319 2189351

1 2028650 -5236964 1946548

1 0961533 -4232442 2980685

1 2564654 -3615846 2495391

7 -0511667 -0799456 -0210417

6 -1677225 -0831932 0496866

8 -2485808 0104325 0473836

8 -1802796 -1936466 1240381

1 -0468251 -0026227 -0863090

6 0192115 -2816544 -1526050

6 1250952 -3582680 -2041800

6 -1056739 -2893178 -2161628

6 1062716 -4419264 -3139630

1 2234051 -3521646 -1585174

6 -1241257 -3725816 -3266977

1 -1892585 -2303285 -1800569

6 -0186727 -4495043 -3759073

1 1900022 -4997630 -3517665

1 -2216678 -3769266 -3744180

1 -0332778 -5139141 -4621531

6 -2937663 -2012112 2152102

1 -3797635 -2368682 1585216

1 -3159897 -1002237 2503818

6 -2579590 -2946500 3277106

6 -1504733 -2660712 4131896

6 -3335939 -4100935 3504043

6 -1194797 -3515925 5188754

1 -0905114 -1772097 3959028

6 -3033402 -4954561 4567915

1 -4167261 -4332654 2842953

6 -1961038 -4664654 5411158

1 -0362684 -3281143 5846813

1 -3631856 -5846003 4732678

1 -1722861 -5326841 6238722

1 1289782 -0729982 1752311

45 -6928700 0133498 -1164456

8 -6123874 0463810 -3038208

6 -4858888 0487108 -3166892

8 -4007638 0338391 -2231277

45 -4682142 0101461 -0293302

8 -5507488 -0158214 1596680

6 -6773817 -0239723 1710877

8 -7616921 -0187771 0761575

8 -6763993 -1909023 -1464271

6 -5699136 -2502817 -1115369

8 -4673470 -1956356 -0586915

8 -6973161 2168793 -0823295

6 -5930290 2737653 -0373921

8 -4832710 2159893 -0075935

6 -7323240 -0381631 3113259

1 -7430458 0617100 3550143

S73

1 -6631106 -0949902 3737153

1 -8304947 -0856535 3090745

6 -5980507 4238811 -0200691

1 -5282729 4554996 0575322

1 -6997294 4555150 0037449

1 -5689888 4711503 -1145451

6 -5646790 -4001904 -1312898

1 -4614774 -4336502 -1428939

1 -6246645 -4287602 -2178430

1 -6072783 -4490572 -0429642

6 -4299169 0722879 -4551162

1 -3717244 1648233 -4540890

1 -5101391 0790767 -5285746

1 -3615718 -0089909 -4811853

6 7514458 1625596 -1838750

6 7292501 0265008 -1514166

6 6268938 -0128949 -0675588

6 5451753 0888866 -0106195

6 5648420 2242236 -0335260

6 6674466 2634979 -1264185

1 7946742 -0487129 -1946315

6 4308440 5253760 1681704

6 2925421 5110101 1405362

6 2432963 4054091 0664921

6 3380007 3123290 0149028

6 4749224 3241241 0316194

6 5242091 4305411 1147701

1 2235918 5851807 1798812

6 7037629 5467898 2314677

6 6611713 4437243 1505870

1 8087885 5543246 2580605

1 7325564 3706926 1143956

6 6120102 6425069 2808196

6 4784450 6315204 2498825

1 6471052 7235834 3439469

1 4066491 7033038 2886383

6 7862840 4310960 -2575885

6 6869974 3981256 -1679723

1 7986990 5345559 -2881769

1 6219475 4755361 -1291809

6 8717465 3316808 -3107830

6 8540812 2001614 -2747660

1 9499802 3593227 -3808144

1 9175932 1223913 -3163345

8 2891599 2025196 -0566275

8 4414792 0483690 0732770

15 2868646 0604337 0222952

8 1965198 0576713 1419436

8 2595691 -0446287 -0880940

1 1694549 -1127567 -0674366

6 0977277 3867913 0435907

6 0066058 4014343 1492631

6 0482359 3527568 -0828754

6 -1296221 3798753 1289538

6 -0880340 3296631 -1018645

6 -1782872 3416715 0036527

6 6027011 -1571630 -0408160

S74

6 5959096 -2472794 -1481722

6 5887451 -2069543 0894338

6 5764760 -3834473 -1256106

6 5698689 -3436128 1112695

6 5637898 -4327459 0043148

1 6037549 -2103744 -2497864

1 5921620 -1390749 1738356

1 5487807 -5385949 0218166

1 0425264 4265596 2483702

1 1159995 3429997 -1667698

1 -2835101 3192228 -0103657

6 -1339168 2825064 -2371626

6 -2270634 3934904 2431237

9 -1678692 4405843 3551907

9 -2648351 3060256 -2587320

9 -0651616 3421880 -3372094

9 -1138633 1487539 -2518857

9 -3272377 4797627 2121529

9 -2850892 2760889 2745566

6 5606441 -4784144 -2413856

6 5607192 -3948603 2525646

9 6201811 -5970911 -2168618

9 4297598 -5048153 -2652611

9 6127594 -4289907 -3554311

9 6820485 -4045653 3107211

9 4864843 -3123412 3303954

9 5035507 -5172859 2582618

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-(7-11)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8287415 cm-1)

Electronic energy=-59768407997

Zero-point correction= 1103360 (HartreeParticle)

Thermal correction to Energy= 1202033

Thermal correction to Enthalpy= 1202977

Thermal correction to Gibbs Free Energy= 0947894

Sum of electronic and zero-point Energies= -5975737440

Sum of electronic and thermal Energies= -5975638767

Sum of electronic and thermal Enthalpies= -5975637823

Sum of electronic and thermal Free Energies= -5975892906

Cartesian Coordinates

6 1394596 -1868329 -0236137

6 1966167 -2475524 0919393

8 2395566 -1824295 1962179

8 2146769 -3777404 0934804

6 2857183 -4369340 2046764

1 2930054 -5426401 1794728

1 2284892 -4234006 2966190

1 3847897 -3927488 2155807

7 0549792 -0738281 0079772

6 -0508849 -0742717 0942258

8 -1286101 0210719 1043578

S75

8 -0564070 -1855525 1688056

1 0528231 0045029 -0561626

6 0963905 -2727070 -1392241

6 1893369 -3561881 -2035794

6 -0342683 -2668858 -1901419

6 1523602 -4337230 -3131809

1 2917656 -3605333 -1680215

6 -0708770 -3440594 -3006456

1 -1081222 -2018476 -1444746

6 0217558 -4280956 -3624216

1 2265514 -4972283 -3606850

1 -1725850 -3379438 -3384891

1 -0070337 -4877310 -4485318

6 -1598236 -1922366 2709347

1 -2523117 -2244245 2228981

1 -1753028 -0915171 3104251

6 -1152376 -2890511 3773142

6 0030183 -2667568 4494057

6 -1929523 -4012312 4078679

6 0423639 -3551513 5498091

1 0646891 -1805618 4257375

6 -1542382 -4894560 5090563

1 -2843560 -4196793 3519710

6 -0364152 -4666712 5801082

1 1339602 -3365808 6052202

1 -2157754 -5760502 5317442

1 -0059679 -5351705 6587278

1 2594429 -0831164 1774560

45 -5888239 0279285 -0341060

8 -5200753 0554662 -2260703

6 -3944387 0560221 -2465527

8 -3040325 0425079 -1579722

45 -3584040 0235712 0392062

8 -4309940 0017425 2355321

6 -5549573 -0045653 2568245

8 -6454666 0002837 1655768

8 -5765164 -1776358 -0600601

6 -4680505 -2373609 -0317981

8 -3620559 -1828048 0133712

8 -5881411 2326207 -0032615

6 -4803106 2887264 0340247

8 -3699373 2298872 0580939

6 -6031373 -0173929 3994359

1 -6542192 0750071 4284061

1 -5191702 -0347471 4666748

1 -6754880 -0989922 4072934

6 -4821227 4392189 0487586

1 -4071650 4709920 1213464

1 -5815940 4731874 0780521

1 -4580426 4842162 -0481916

6 -4645201 -3874481 -0506762

1 -3662300 -4182889 -0868729

1 -5428463 -4190464 -1196449

1 -4814471 -4359930 0460649

6 -3470439 0764430 -3885510

1 -2972338 1735889 -3948542

1 -4308255 0731023 -4581754

S76

1 -2731098 0000594 -4139143

6 8262715 1498026 -2628494

6 8076242 0139735 -2270985

6 7195533 -0236984 -1277936

6 6486555 0790705 -0594878

6 6661947 2141052 -0853237

6 7539689 2519583 -1928862

1 8642851 -0622467 -2798835

6 5662222 5171511 1327301

6 4252076 5051738 1241703

6 3646558 4001983 0580867

6 4498796 3048093 -0046414

6 5879233 3149474 -0077566

6 6498492 4209402 0670729

1 3635323 5810340 1715607

6 8456420 5348038 1568942

6 7906627 4323186 0830327

1 9534629 5409485 1683437

1 8551879 3583332 0371607

6 7630539 6317245 2185354

6 6263207 6226210 2066939

1 8077824 7123012 2759533

1 5617243 6954562 2549886

6 8538565 4180553 -3407383

6 7691764 3863975 -2367990

1 8632216 5214258 -3726842

1 7124182 4647576 -1881487

6 9281375 3174035 -4068006

6 9139906 1860512 -3686581

1 9949514 3439726 -4881579

1 9688712 1073985 -4197650

8 3898088 1953889 -0674797

8 5581166 0396179 0389074

15 3980908 0523921 0096462

8 3249754 0479371 1404657

8 3559299 -0510530 -0975393

1 2654038 -1157576 -0685911

6 2169592 3856488 0522291

6 1382714 4024120 1671697

6 1530859 3543628 -0683612

6 -0000473 3856408 1613082

6 0148847 3361894 -0729092

6 -0630721 3503884 0416933

6 6994603 -1672478 -0943488

6 6675329 -2591706 -1953906

6 7154792 -2142390 0365819

6 6528981 -3946810 -1659236

6 7017593 -3502557 0651931

6 6704293 -4413157 -0355067

1 6528056 -2242406 -2969566

1 7402712 -1448478 1161064

1 6609697 -5468759 -0131170

1 1854375 4256507 2619459

1 2111573 3431521 -1590742

1 -1699024 3318577 0388505

6 -0463908 2920527 -2029773

6 -0846004 4011733 2850927

S77

9 -0135780 4494794 3894963

9 -1785825 3178543 -2096983

9 0118745 3524366 -3090834

9 -0302310 1583693 -2217749

9 -1874169 4872479 2638271

9 -1391833 2843824 3242495

6 6112226 -4918737 -2731555

6 7192804 -3965399 2073865

9 6723712 -6113555 -2585211

9 4777072 -5158656 -2683007

9 6388806 -4462972 -3969054

9 8291666 -3427709 2641608

9 6139142 -3593109 2847472

9 7295494 -5306691 2166175

6 -10676490 0178981 -2205664

1 -10449727 1243417 -2363805

8 -9848099 -0648476 -2998348

1 -8931043 -0494642 -2719172

6 -10566601 -0102991 -0702730

1 -11211938 0619540 -0183793

8 -10974525 -1440262 -0459036

1 -11072328 -1551314 0495856

6 -9130645 0065347 -0202164

8 -8182654 0267505 -0962276

8 -9034897 -0078673 1105243

1 -8082504 -0045589 1409845

6 -12134336 -0036683 -2643877

8 -13047251 0577180 -2144770

8 -12295091 -0938226 -3619059

1 -11409355 -1295977 -3823865

-----------------------------------------------------------------------------

Type-I Transition State

re-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-269413 cm-1)

Electronic energy=-73638370971

Zero-point correction= 0972849 (HartreeParticle)

Thermal correction to Energy= 1050579

Thermal correction to Enthalpy= 1051523

Thermal correction to Gibbs Free Energy= 0843051

Sum of electronic and zero-point Energies= -7362864248

Sum of electronic and thermal Energies= -7362786518

Sum of electronic and thermal Enthalpies= -7362785574

Sum of electronic and thermal Free Energies= -7362994046

Cartesian Coordinates

1 -0209116 -0295448 -1365802

6 3753898 5443156 0923844

6 2377440 5494650 1247633

6 1462915 4592914 0736926

6 1948897 3593848 -0156355

6 3261655 3559671 -0596825

6 4215574 4463964 -0012671

1 2029875 6283635 1908363

S78

6 4744055 1915941 -3750429

6 4667212 0559985 -3346419

6 4065849 0180397 -2162463

6 3514589 1207920 -1344225

6 3683580 2554038 -1612484

6 4262521 2938460 -2870674

1 5117528 -0198239 -3980876

6 4878373 4609885 -4531331

6 4338093 4289894 -3304984

1 4916694 5648282 -4846912

1 3950576 5073771 -2665043

6 5377959 3599852 -5386813

6 5310283 2281023 -5001610

1 5805254 3868079 -6348247

1 5680758 1494758 -5653887

6 6486368 5287653 0308006

6 5609967 4407358 -0287824

1 7547641 5219060 0088078

1 5987283 3652239 -0966438

6 6020999 6275606 1207582

6 4681232 6347543 1508944

1 6723543 6965933 1664486

1 4310351 7091414 2209003

8 2794168 0834928 -0206871

8 1047698 2650122 -0645127

15 1174464 1073055 -0225056

8 0619413 0347234 -1482610

8 0601479 0727885 1106024

1 -0581682 -0659961 1780335

6 4115790 -1238768 -1726238

6 3806423 -2279657 -2613631

6 4593220 -1565399 -0448369

6 3984227 -3610779 -2232903

6 4783551 -2896629 -0080859

6 4480629 -3929105 -0968162

6 0026202 4757067 1080182

6 -0350132 5007003 2405971

6 -0961028 4799075 0081758

6 -1671920 5324046 2726204

6 -2275080 5128525 0406634

6 -2639601 5400454 1728627

1 0393763 4959253 3193526

1 -0698141 4598018 -0949470

1 -3661758 5663160 1975234

1 3425417 -2049771 -3602264

1 4836597 -0777802 0254507

1 4628564 -4963176 -0678482

6 5410860 -3220516 1250496

6 3603601 -4733388 -3162967

9 3425906 -4308925 -4429886

9 4965012 -4392543 1743171

9 6755144 -3314738 1150730

9 5152539 -2261940 2173131

9 4544325 -5701016 -3180668

9 2447122 -5324153 -2771912

6 -2054930 5533209 4168781

6 -3322227 5257979 -0669169

S79

9 -3152848 6309749 4288581

9 -2326328 4361164 4782903

9 -1058287 6122158 4866064

9 -3616963 6553613 -0916323

9 -2934121 4702892 -1832268

9 -4481740 4661506 -0296112

6 -5547159 0230935 2199615

6 -4611542 -0797286 2213758

6 -3265751 -0555145 1861845

6 -2886286 0749979 1481274

6 -3836147 1767731 1454452

6 -5163200 1517195 1814644

1 -6576318 0026984 2478642

1 -4912507 -1801464 2495217

1 -1859997 0969734 1204481

1 -3545463 2762065 1140556

1 -5892742 2320743 1786202

6 -2357394 -1682590 1880588

1 -2770540 -2632340 2192507

7 -1025542 -1559478 1991892

6 -0135984 -2577074 2402112

6 -0530712 -3915084 2554158

6 1183600 -2208126 2707009

6 0369877 -4855207 3044258

1 -1518452 -4248434 2258972

6 2087693 -3154012 3187004

1 1494571 -1176464 2573305

6 1670691 -4471215 3369454

1 0060676 -5887164 3163584

1 3105263 -2863613 3415001

35 2885198 -5771288 4060184

6 -3070230 -2496926 -0476144

6 -1726181 -2195102 -0865685

8 -1400593 -1055312 -1288663

8 -0809232 -3168459 -0683172

6 0527888 -2937150 -1144572

1 0972020 -3922584 -1275504

1 0524784 -2401174 -2095184

1 1100355 -2371468 -0404615

7 -3997851 -1481404 -0850949

6 -4725703 -1559410 -2016796

8 -4867877 -2547722 -2711832

8 -5305514 -0348379 -2254015

1 -3778680 -0534409 -0567372

6 -3639809 -3802575 -0104186

6 -2919255 -5019543 -0082972

6 -4997263 -3857685 0292803

6 -3523137 -6207926 0324515

1 -1886763 -5035889 -0400609

6 -5591025 -5048205 0703039

1 -5587919 -2950089 0267323

6 -4859878 -6236824 0726040

1 -2938885 -7124594 0316692

1 -6637134 -5045619 0998088

1 -5323683 -7167200 1040241

6 -6162022 -0273541 -3418613

1 -6027884 0742856 -3796209

S80

1 -5801175 -0990356 -4159187

6 -7609896 -0528970 -3072459

6 -8497207 0539538 -2898328

6 -8084088 -1840054 -2914980

6 -9835675 0309462 -2574875

1 -8137307 1558591 -3019934

6 -9420378 -2070689 -2588702

1 -7394022 -2668524 -3043292

6 -10299398 -0997672 -2419188

1 -10514198 1148324 -2446622

1 -9778255 -3089929 -2471720

1 -11341102 -1180251 -2169965

-----------------------------------------------------------------------------

Type-II Transition State

re-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4790537 cm-1)

Electronic energy=-84970027578

Zero-point correction= 1183553 (HartreeParticle)

Thermal correction to Energy= 1284210

Thermal correction to Enthalpy= 1285154

Thermal correction to Gibbs Free Energy= 1030534

Sum of electronic and zero-point Energies= -8495819205

Sum of electronic and thermal Energies= -8495718548

Sum of electronic and thermal Enthalpies= -8495717604

Sum of electronic and thermal Free Energies= -8495972224

Cartesian Coordinates

1 -0254694 0574314 0508007

6 -6913090 0267896 -3002602

6 -6754077 -0784977 -2069443

6 -5533256 -1080705 -1492760

6 -4410067 -0286701 -1876027

6 -4476375 0658775 -2886624

6 -5760943 1002246 -3431181

1 -7620882 -1391336 -1822767

6 -1603171 1852086 -5158018

6 -0881408 2628365 -4217675

6 -1260775 2711539 -2893361

6 -2415690 1988052 -2484075

6 -3223249 1301877 -3374547

6 -2798437 1180372 -4743132

1 -0012835 3186108 -4557135

6 -3023847 0276030 -6995138

6 -3482308 0380586 -5700173

1 -3559114 -0347641 -7705141

1 -4369538 -0163209 -5399231

6 -1860282 0966181 -7408789

6 -1165650 1735861 -6505018

1 -1514029 0878125 -8434164

1 -0262523 2260997 -6804667

6 -7202879 2372260 -4838020

6 -5949500 2067568 -4353872

1 -7323638 3196949 -5534305

S81

1 -5093511 2653562 -4666836

6 -8335267 1626144 -4434073

6 -8189773 0596300 -3533961

1 -9315859 1874444 -4828783

1 -9052470 0022281 -3206155

8 -2752767 1986993 -1134966

8 -3192740 -0533807 -1259521

15 -2493073 0595442 -0289346

8 -1015829 0205732 -0349791

8 -3168366 0757150 1039306

1 -2330361 0905010 2628184

6 -0519465 3620361 -1977435

6 0862056 3486789 -1794783

6 -1178792 4706427 -1384431

6 1571050 4447969 -1068103

6 -0463942 5659659 -0660530

6 0918031 5542123 -0503375

6 -5407475 -2255518 -0593187

6 -6420731 -2562909 0326981

6 -4328413 -3145548 -0716379

6 -6374388 -3742669 1070696

6 -4286506 -4319305 0033551

6 -5312672 -4635335 0923596

1 -7252165 -1880531 0462962

1 -3529953 -2930798 -1414372

1 1378735 2623590 -2200439

1 -2250345 4817189 -1507610

1 1471290 6284887 0058526

6 -1174788 6875559 -0128592

6 3068108 4334710 -0959757

9 3472074 3048463 -0868417

9 -0558009 7388878 0955480

9 -1240041 7857954 -1053537

9 -2453837 6592332 0227430

9 3687748 4860667 -2043877

9 3551949 4983261 0126208

6 -7430878 -4020961 2106060

6 -3090299 -5227526 -0078603

9 -7659718 -5343959 2247305

9 -7053351 -3555876 3322687

9 -8605910 -3430245 1805751

9 -3408777 -6514429 0177065

9 -2548283 -5183590 -1321761

9 -2118062 -4876803 0788077

6 -1756166 -3397065 5307695

6 -1174363 -2150613 5100470

6 -1711004 -1257431 4146403

6 -2839498 -1654076 3396135

6 -3421365 -2897829 3624632

6 -2885622 -3770578 4576354

1 -1334472 -4070113 6047627

1 -0310356 -1852258 5684080

1 -3270980 -0991033 2652540

1 -4314095 -3177393 3077699

1 -3351678 -4735859 4750443

6 -1112977 0064697 4050138

1 -0379377 0312855 4805632

S82

7 -1695916 1090600 3424257

6 -1447557 2458038 3677805

6 -0762155 2903057 4818389

6 -1973620 3399591 2779771

6 -0591682 4266185 5046358

1 -0372718 2204371 5549617

6 -1810940 4762301 3012435

1 -2511999 3055518 1902517

6 -1117589 5190020 4144718

1 -0064889 4606418 5930518

1 -2220476 5481925 2315761

35 -0889194 7055416 4470157

6 0955201 -0692057 2743375

6 1093515 0635892 2256363

8 0471637 1140052 1267797

8 1899432 1455014 2943581

6 2125595 2764389 2392110

1 2816199 3246535 3084076

1 2575084 2672422 1404687

1 1193068 3328565 2329941

7 0334448 -1591265 1828924

6 0924591 -2003613 0663277

8 1857876 -1423442 0122781

8 0306806 -3109331 0211716

1 -0409982 -2191315 2165172

6 1764938 -1290578 3822289

6 2280556 -0554465 4916360

6 1975997 -2687622 3836702

6 2972862 -1183153 5948106

1 2149386 0518827 4949170

6 2673433 -3310030 4871344

1 1598013 -3294977 3022812

6 3176696 -2565737 5937782

1 3357331 -0584060 6769531

1 2820669 -4386128 4838016

1 3717871 -3050199 6745125

6 0776473 -3724586 -1021785

1 -0113303 -3828129 -1646080

1 1492467 -3056723 -1501020

6 1389996 -5073193 -0730015

6 0681772 -6250938 -0996241

6 2679406 -5161905 -0182609

6 1248193 -7498793 -0726766

1 -0319144 -6190123 -1411784

6 3240331 -6409239 0093628

1 3245257 -4258030 0021197

6 2528553 -7580563 -0178815

1 0687443 -8404320 -0941555

1 4239337 -6467619 0517601

1 2970942 -8550172 0032917

45 6184133 -0762660 -1734650

8 6481070 0760521 -0377452

6 5554735 1040125 0448276

8 4413391 0479951 0515110

45 3975947 -1049872 -0815776

8 3693478 -2570156 -2199203

6 4643120 -2875510 -2993097

S83

8 5782413 -2316488 -3041842

8 5389941 0563045 -3098049

6 4142643 0806721 -3059252

8 3305842 0323493 -2231101

8 6876832 -2113537 -0331748

6 6047255 -2642462 0471920

8 4793690 -2417695 0511871

6 4371702 -3999963 -3967136

1 5287276 -4290154 -4482585

1 3946569 -4852374 -3431285

1 3630668 -3667527 -4701127

6 6593152 -3654331 1455322

1 5933956 -3739006 2320083

1 6655856 -4630396 0961643

1 7600742 -3369556 1763490

6 3617270 1785515 -4087484

1 4197905 1706153 -5008129

1 2560142 1598827 -4284735

1 3733446 2802213 -3698858

6 5825476 2159149 1429559

1 5390066 1914225 2400539

1 6898087 2332728 1521530

1 5347958 3072460 1061693

1 -5288179 -5560565 1486977

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-re-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4782998 cm-1)

Electronic energy=-91044204645

Zero-point correction= 1300690 (HartreeParticle)

Thermal correction to Energy= 1413158

Thermal correction to Enthalpy= 1414102

Thermal correction to Gibbs Free Energy= 1129388

Sum of electronic and zero-point Energies= -9103119775

Sum of electronic and thermal Energies= -9103007307

Sum of electronic and thermal Enthalpies= -9103006363

Sum of electronic and thermal Free Energies= -9103291077

Cartesian Coordinates

1 1263169 0572277 -0581172

6 6997593 0087762 4299933

6 7008564 -0965318 3353971

6 5931879 -1225970 2527209

6 4778616 -0394746 2660815

6 4658171 0556991 3660809

6 5805759 0862875 4469760

1 7888000 -1600428 3299501

6 1409282 1876231 5256264

6 0933950 2663409 4178243

6 1590246 2714431 2965184

6 2781006 1949568 2817667

6 3352700 1246855 3864532

6 2639391 1156684 5109908

S84

1 0034326 3256136 4320634

6 2342593 0272488 7361846

6 3070523 0343388 6194374

1 2688999 -0362025 8172359

1 3978721 -0238092 6092337

6 1145920 1011456 7514628

6 0690797 1794479 6479588

1 0586432 0950268 8443210

1 -0233492 2357879 6577346

6 6956307 2194176 6154860

6 5827383 1928458 5411082

1 6952265 3019399 6860893

1 4945165 2545923 5531668

6 8123075 1407854 6004817

6 8140207 0377155 5094215

1 9003227 1626102 6602059

1 9033174 -0227676 4960063

8 3401824 1924893 1574590

8 3714002 -0607293 1797972

15 3280674 0534220 0694781

8 1812241 0201025 0435313

8 4234775 0658688 -0454552

1 3768598 0818767 -2188965

6 1089764 3628271 1902705

6 -0222884 3524729 1427698

6 1889960 4688690 1453835

6 -0734041 4489605 0554694

6 1372589 5645906 0582309

6 0054294 5558318 0131997

6 5970871 -2399482 1617661

6 7153824 -2738711 0944148

6 4867013 -3258885 1496656

6 7241935 -3920658 0207767

6 4961303 -4435305 0755121

6 6150174 -4783567 0114738

1 8012833 -2079398 0997792

1 3939314 -3019895 1999933

1 -0836165 2680187 1722416

1 2912615 4775939 1803386

1 -0344438 6304824 -0544262

6 2211074 6837765 0202682

6 -2175961 4412365 0132279

9 -2588671 3135770 -0032443

9 1856138 7343708 -0995939

9 2095563 7834423 1107180

9 3529357 6522709 0138048

9 -2997113 4966189 1059704

9 -2403976 5060187 -1033772

6 8495353 -4230281 -0565906

6 3747886 -5314001 0600953

9 8699004 -5559425 -0682689

9 8424907 -3731648 -1825813

9 9592315 -3694321 0007974

9 4083786 -6606483 0401548

9 2956293 -5267035 1702455

9 2988448 -4932627 -0446081

6 3732137 -3487764 -4920346

S85

6 3124558 -2239024 -4839186

6 3464588 -1341521 -3802603

6 4421669 -1735589 -2842256

6 5035709 -2980581 -2945822

6 4695357 -3858033 -3979689

1 3463450 -4164210 -5725661

1 2395451 -1942364 -5585039

1 4699932 -1068150 -2032722

1 5805571 -3256528 -2235082

1 5185909 -4823984 -4054842

6 2872907 -0012119 -3837434

1 2327290 0243695 -4735986

7 3331082 1009401 -3106956

6 3179286 2378280 -3418495

6 2759053 2825641 -4680331

6 3534285 3318948 -2438910

6 2678787 4189461 -4950049

1 2511227 2127853 -5471653

6 3462935 4681968 -2711745

1 3870591 2973354 -1466587

6 3032144 5112143 -3966868

1 2357303 4530627 -5927419

1 3740899 5400227 -1951557

35 2931302 6977793 -4349573

6 0576009 -0714017 -3008855

6 0344175 0620867 -2578475

8 0731925 1133386 -1479937

8 -0275648 1438972 -3437336

6 -0590386 2763331 -2971529

1 -1083824 3248329 -3813875

1 -1264148 2701457 -2118096

1 0316233 3305952 -2697325

7 0963185 -1605818 -1967525

6 0111643 -1996691 -0965944

8 -0924392 -1415661 -0675189

8 0603235 -3092103 -0356778

1 1759677 -2214450 -2117277

6 0006797 -1319376 -4230311

6 -0248301 -0595681 -5419966

6 -0218348 -2713467 -4269850

6 -0706930 -1234183 -6569492

1 -0098941 0475553 -5438362

6 -0682591 -3345418 -5422771

1 -0036615 -3310524 -3384089

6 -0928088 -2613931 -6584255

1 -0893690 -0644851 -7463502

1 -0851226 -4418719 -5406825

1 -1286348 -3106032 -7483623

6 -0171222 -3693708 0719139

1 0545334 -3849075 1528009

1 -0943931 -2991821 1033817

6 -0768489 -5005966 0269683

6 -0159736 -6219457 0612054

6 -1940634 -5024625 -0502159

6 -0710037 -7433828 0196885

1 0749297 -6212318 1205206

6 -2486350 -6239119 -0920270

S86

1 -2426800 -4091705 -0769440

6 -1874838 -7446130 -0571297

1 -0228380 -8367877 0472723

1 -3396540 -6243948 -1514293

1 -2305626 -8389917 -0894385

45 -5601033 -0545224 0169026

8 -5536168 0974149 -1229746

6 -4434455 1224042 -1817144

8 -3326377 0633429 -1618153

45 -3242551 -0904091 -0223838

8 -3324401 -2419087 1192822

6 -4435803 -2694710 1748586

8 -5540072 -2097385 1545660

8 -5081366 0804415 1673515

6 -3839553 1007493 1939781

8 -2876849 0479316 1325416

8 -5994740 -1901977 -1325588

6 -5018288 -2450462 -1928378

8 -3783994 -2257045 -1686513

6 -4430926 -3836469 2740460

1 -5439477 -4040925 3099578

1 -4010247 -4725466 2262557

1 -3782677 -3580477 3584118

6 -5357946 -3396625 -3057659

1 -4544307 -4104906 -3219364

1 -6292906 -3918090 -2845713

1 -5493253 -2812850 -3974481

6 -3539575 1978127 3058768

1 -4297868 1906455 3841205

1 -2550577 1777913 3473172

1 -3557847 2996341 2657148

6 -4441954 2347054 -2831322

1 -3824860 2073973 -3689946

1 -5461666 2569374 -3146962

1 -4008040 3240236 -2371325

1 6225838 -5710247 -0441361

6 -10655545 -0230703 0990154

1 -10607168 0309344 0033336

8 -10282434 -1586122 0837343

1 -9360148 -1601985 0534421

6 -9791804 0532745 2000608

1 -10136066 1576591 2006271

8 -9938232 -0074553 3274763

1 -9524086 0504282 3928373

6 -8311993 0501772 1613665

8 -7886809 -0169066 0671803

8 -7566743 1226975 2423940

1 -6593205 1137337 2205870

6 -12120207 -0183718 1455236

8 -12700290 0861182 1631254

8 -12687600 -1382731 1629119

1 -12001001 -2051535 1439869

-----------------------------------------------------------------------------

Type-I Transition State

si-si-(7-10)Dagger

S87

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2713016 cm-1)

Electronic energy=-73638391856

Zero-point correction= 0970854 (HartreeParticle)

Thermal correction to Energy= 1048577

Thermal correction to Enthalpy= 1049521

Thermal correction to Gibbs Free Energy= 0845156

Sum of electronic and zero-point Energies= -7362868332

Sum of electronic and thermal Energies= -7362790609

Sum of electronic and thermal Enthalpies= -7362789665

Sum of electronic and thermal Free Energies= -7362994029

Cartesian Coordinates

6 2092686 -3312979 -1003153

6 1294533 -2303007 -1615749

8 1387710 -1079026 -1300106

8 0403059 -2719669 -2535310

6 -0285954 -1738500 -3325551

1 -0687792 -2287419 -4177328

1 0404824 -0964378 -3666472

1 -1099951 -1279241 -2760856

7 3224247 -2804728 -0311007

6 4317097 -2302698 -0966359

8 4393831 -2036169 -2148923

8 5339494 -2152297 -0068893

1 3356954 -3029252 0667395

6 2113719 -4750542 -1337973

6 1059347 -5439821 -1986209

6 3218594 -5532759 -0925314

6 1121420 -6812608 -2211958

1 0192700 -4891609 -2326778

6 3271262 -6907274 -1150489

1 4056137 -5050786 -0435148

6 2223892 -7563204 -1796166

1 0295069 -7300471 -2722984

1 4145128 -7464523 -0823195

1 2265036 -8633545 -1974865

6 6579634 -1685668 -0624185

1 6363850 -0917503 -1371904

1 7078105 -2513033 -1143202

6 7450041 -1143584 0482491

6 6895874 -0467525 1576901

6 8841900 -1259614 0392760

6 7720091 0094176 2553266

1 5818115 -0393224 1666805

6 9667362 -0697995 1368479

1 9283481 -1791943 -0446537

6 9108575 -0017185 2451354

1 7272256 0626071 3387280

1 10746015 -0797287 1284281

1 9749666 0420108 3211550

1 0497043 -0185300 -1343936

6 -4246405 4890799 1515565

6 -4735479 3566783 1629078

6 -4079472 2495945 1059078

6 -2921626 2755103 0272950

S88

6 -2433102 4036291 0064145

6 -3059359 5134819 0752624

1 -5627459 3387139 2222896

6 -0050053 5435943 -2618272

6 1146943 4809984 -2193882

6 1170527 3873015 -1177793

6 -0065831 3579568 -0531743

6 -1243421 4256512 -0805949

6 -1270874 5162311 -1922119

1 2075694 5085364 -2684720

6 -2444810 6619498 -3481759

6 -2465301 5769078 -2398076

1 -3371587 7062676 -3834106

1 -3404645 5544587 -1907023

6 -1230605 6916937 -4144598

6 -0059345 6334491 -3719731

1 -1229158 7594722 -4992897

1 0878036 6541245 -4229213

6 -3174757 7480100 1410801

6 -2536674 6458630 0742557

1 -2749982 8479465 1392923

1 -1616303 6661746 0209603

6 -4371545 7241372 2126685

6 -4890502 5969297 2180542

1 -4866445 8058390 2642989

1 -5795486 5763761 2746073

8 -0082030 2574967 0438569

8 -2325630 1678557 -0374898

15 -0819004 1171244 0024310

8 -0264120 0667962 -1322205

8 -0817363 0242201 1196391

1 -0808181 -1658810 0953416

6 2460572 3268244 -0756812

6 3428005 2936759 -1714740

6 2784874 3106045 0600244

6 4692929 2489771 -1330047

6 4044902 2646012 0976856

6 5014875 2344081 0017525

6 -4598812 1117580 1300248

6 -3955442 0257659 2200507

6 -5795610 0701682 0707013

6 -4517941 -0981195 2513593

6 -6338792 -0550306 1006388

6 -5709596 -1395633 1918206

1 -3019281 0557337 2657882

1 -6306926 1359450 0011695

1 -6140813 -2358176 2162445

1 3192212 3016619 -2770033

1 2059484 3355714 1363394

1 5995719 1993032 0315840

6 4359393 2444967 2435576

6 5734136 2245986 -2391617

9 6700328 1398561 -1971155

9 5640910 2759840 2724031

9 3566653 3185422 3236620

9 4188468 1147511 2810607

9 5196699 1734896 -3515847

S89

9 6352745 3399912 -2739450

6 -3797174 -1883532 3480989

6 -7581200 -0992164 0280105

9 -2716944 -2467120 2905642

9 -3342997 -1200411 4552534

9 -4589206 -2877470 3933756

9 -8504293 -0006602 0227653

9 -7298714 -1326913 -1003434

9 -8158120 -2064485 0856479

6 0300386 -3373957 0927615

7 -0770688 -2635000 0629632

6 -1881818 -3059688 -0136828

6 -2842089 -2101662 -0494166

6 -2077393 -4397000 -0515164

6 -3971115 -2466655 -1224948

1 -2718784 -1071262 -0184353

6 -3201295 -4760940 -1249995

1 -1363839 -5168835 -0254951

6 -4143905 -3795740 -1604313

1 -4717155 -1724889 -1482133

1 -3345332 -5795284 -1540502

35 -5684511 -4304698 -2605940

1 0279412 -4404572 0600934

6 1255846 -3034549 1963504

6 2074207 -4076410 2456457

6 1419368 -1732949 2483923

6 3010588 -3828586 3456605

1 1966999 -5077763 2049202

6 2365915 -1495996 3476064

1 0820453 -0908534 2111810

6 3158463 -2537135 3969518

1 3626140 -4640480 3831492

1 2501026 -0487389 3851497

1 3894284 -2340769 4743372

-----------------------------------------------------------------------------

Type-II Transition State

si-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1880612 cm-1)

Electronic energy=-8496994535

Zero-point correction= 1183153 (HartreeParticle)

Thermal correction to Energy= 1284144

Thermal correction to Enthalpy= 1285088

Thermal correction to Gibbs Free Energy= 1028673

Sum of electronic and zero-point Energies= -8495811382

Sum of electronic and thermal Energies= -8495710391

Sum of electronic and thermal Enthalpies= -8495709447

Sum of electronic and thermal Free Energies= -8495965862

Cartesian Coordinates

6 1224898 -2196105 1303991

6 0505842 -1610543 0218464

8 0204019 -0382212 0190546

8 0134316 -2445818 -0768762

S90

6 -0197859 -1869157 -2044609

1 -0298421 -2719018 -2719877

1 0614237 -1217540 -2376970

1 -1136571 -1314189 -2005817

7 1944943 -1247605 2081668

6 2951017 -0488896 1574132

8 3250748 -0436008 0382689

8 3554028 0215630 2552121

1 1792310 -1181664 3081550

6 1657579 -3601524 1413595

6 0972783 -4682983 0808844

6 2759802 -3926207 2236671

6 1383303 -5998801 1005104

1 0118518 -4488437 0174502

6 3162046 -5246346 2433797

1 3320188 -3129868 2712107

6 2479607 -6296904 1819534

1 0835266 -6801165 0517652

1 4020253 -5450119 3068743

1 2791128 -7325878 1973531

6 4641413 1083735 2144652

1 4343049 1613423 1236072

1 5509732 0469075 1895924

6 4936417 2043261 3268331

6 3902003 2661208 3984018

6 6261183 2375522 3571588

6 4188918 3600865 4974443

1 2872017 2397412 3769885

6 6550202 3317657 4561154

1 7071337 1895453 3028093

6 5514616 3933762 5264765

1 3373761 4078882 5509364

1 7584218 3564967 4784853

1 5737917 4666177 6035361

1 -0803278 0193743 -0375645

6 -7499579 3556642 -0526772

6 -7568184 2173972 -0228876

6 -6456799 1358405 -0283707

6 -5229093 1927094 -0726125

6 -5116019 3253029 -1115961

6 -6253132 4120219 -0950072

1 -8516219 1755149 0097052

6 -2499547 5033820 -3309606

6 -1397229 4981350 -2422866

6 -1443400 4288497 -1227543

6 -2671453 3647896 -0892245

6 -3825608 3776454 -1647532

6 -3738011 4424713 -2928268

1 -0489757 5511706 -2695954

6 -4677727 5075153 -5079636

6 -4813743 4453847 -3857492

1 -5509865 5075151 -5777451

1 -5747157 3966478 -3602506

6 -3464059 5707999 -5438290

6 -2398377 5684783 -4569323

1 -3374353 6199715 -6402211

1 -1455056 6152741 -4837909

S91

6 -7309583 6317361 -0984542

6 -6193901 5527462 -1153397

1 -7234893 7389978 -1137462

1 -5252669 5984349 -1432640

6 -8548872 5749249 -0606105

6 -8636787 4396203 -0377676

1 -9420989 6384296 -0483253

1 -9575640 3947243 -0064660

8 -2714838 2879827 0273386

8 -4130261 1081719 -0854348

15 -2814624 1256989 0103989

8 -1682068 0744262 -0812633

8 -2976925 0631033 1451540

1 -2424609 -1135756 1754970

6 -0262737 4283731 -0326106

6 1027973 4197060 -0865281

6 -0393616 4457838 1060972

6 2153577 4308980 -0049492

6 0736021 4555813 1872438

6 2019704 4492476 1325946

6 -6591654 -0073960 0112930

6 -6038940 -0549139 1310949

6 -7360865 -0942313 -0668666

6 -6278116 -1861125 1720552

6 -7573541 -2262890 -0263732

6 -7043776 -2726963 0937407

1 -5418215 0101344 1916332

1 -7795282 -0587239 -1597261

1 -7213477 -3749388 1252170

1 1159178 4028000 -1927736

1 -1376750 4533171 1507088

1 2894532 4572459 1960618

6 0568380 4697829 3362274

6 3520456 4318060 -0682283

9 4467032 3823607 0145939

9 1545206 5449982 3912857

9 -0613636 5256739 3691650

9 0614227 3489022 3987412

9 3548607 3600469 -1824275

9 3903463 5578220 -1000207

6 -5754685 -2339659 3049513

6 -8316915 -3199086 -1179232

9 -4640502 -1672584 3423704

9 -6666605 -2168530 4032629

9 -5449032 -3656596 3022193

9 -9352022 -2581050 -1790896

9 -7507208 -3666429 -2158767

9 -8808944 -4268615 -0522437

6 -1030136 -2385849 2589872

7 -2068220 -2101606 1798593

6 -2708687 -3039732 0949566

6 -3378188 -2582537 -0194055

6 -2726587 -4409315 1251850

6 -4035793 -3478843 -1033481

1 -3388371 -1527622 -0437016

6 -3369076 -5308480 0405964

1 -2260949 -4783641 2156264

S92

6 -4018674 -4840458 -0735822

1 -4563004 -3118202 -1908636

1 -3379790 -6365616 0644680

35 -4907907 -6073838 -1885840

1 -0704184 -3417745 2588345

6 -0596125 -1555624 3697771

6 0234753 -2155508 4671148

6 -0940847 -0194926 3839010

6 0689040 -1421856 5763856

1 0517859 -3198683 4562012

6 -0472649 0530814 4930620

1 -1563483 0296928 3099537

6 0335998 -0076036 5896578

1 1319279 -1898537 6508342

1 -0725109 1582143 5017163

1 0695915 0498894 6744363

45 4947036 -0942412 -1105281

8 5429635 1055251 -1383802

6 6336076 1357762 -2225602

8 6992659 0541184 -2946938

45 6631368 -1483603 -2739821

8 6192832 -3481205 -2442308

6 5277772 -3787883 -1611194

8 4594054 -2973158 -0913533

8 3576050 -0851696 -2661577

6 3981515 -1079744 -3846512

8 5170145 -1366405 -4193774

8 6433001 -1082557 0346301

6 7621889 -1368982 -0014641

8 8015278 -1570571 -1204420

6 4955785 -5257974 -1459371

1 4319622 -5566451 -2296019

1 4421239 -5439061 -0526491

1 5874329 -5846873 -1505058

6 8652568 -1514857 1084018

1 8432496 -0833799 1908156

1 9653756 -1333959 0690898

1 8611458 -2538808 1470992

6 2939662 -1028933 -4943933

1 3417689 -0922379 -5918157

1 2246622 -0204247 -4764227

1 2365648 -1961705 -4933268

6 6644164 2829037 -2396547

1 7605040 2960799 -2894404

1 6638070 3325105 -1424281

1 5857287 3288616 -3001914

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-si-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1783170 cm-1)

Electronic energy=-91044118311

Zero-point correction= 1299863 (HartreeParticle)

Thermal correction to Energy= 1412880

Thermal correction to Enthalpy= 1413825

S93

Thermal correction to Gibbs Free Energy= 1125092

Sum of electronic and zero-point Energies= -9103111968

Sum of electronic and thermal Energies= -9102998951

Sum of electronic and thermal Enthalpies= -9102998007

Sum of electronic and thermal Free Energies= -9103286739

Cartesian Coordinates

6 0207408 -1471668 2401759

6 -0288414 -1225979 1085071

8 -0697107 -0086849 0718114

8 -0331735 -2287213 0259910

6 -0389391 -2036952 -1156413

1 -0228674 -3010255 -1620205

1 0408625 -1346898 -1442552

1 -1359554 -1638530 -1457396

7 0646489 -0296960 3071640

6 1649228 0490149 2599692

8 2171944 0373987 1495287

8 1977158 1436079 3506875

1 0301454 -0080440 4000008

6 0737452 -2752582 2906842

6 0286644 -4016389 2456550

6 1682611 -2750199 3957295

6 0771282 -5197201 3013264

1 -0441703 -4072604 1658631

6 2161462 -3935695 4512779

1 2061569 -1805385 4329177

6 1712618 -5171464 4046525

1 0403695 -6148554 2637059

1 2895506 -3888296 5312811

1 2083794 -6095528 4479897

6 3074619 2309401 3146805

1 2983378 2568780 2088912

1 4013298 1761459 3268582

6 3024236 3536192 4020117

6 1809798 4183987 4284022

6 4207003 4081781 4530198

6 1783156 5361810 5030924

1 0884489 3757203 3912493

6 4182468 5262046 5276711

1 5153291 3580567 4341268

6 2970490 5906231 5527560

1 0834082 5856672 5213553

1 5109600 5673333 5666122

1 2949651 6823907 6108511

1 -1570591 0200671 -0186332

6 -8287229 2446260 -2620932

6 -8303161 1166935 -2013584

6 -7143691 0528763 -1624716

6 -5901411 1158798 -1916452

6 -5814499 2369359 -2587385

6 -7030444 3077562 -2890547

1 -9260643 0696076 -1808842

6 -2903788 3957502 -4547219

6 -2041259 4249519 -3463127

6 -2315234 3841773 -2171086

S94

6 -3537015 3140786 -1953325

6 -4483882 2939062 -2944341

6 -4144808 3288193 -4297756

1 -1137363 4818065 -3661317

6 -4592125 3304093 -6692479

6 -4965461 2960421 -5411602

1 -5230192 3033332 -7528509

1 -5889336 2419028 -5247394

6 -3383902 4000507 -6931407

6 -2558158 4317617 -5878300

1 -3106934 4271580 -7945694

1 -1618929 4837139 -6048566

6 -8237878 5035575 -3698268

6 -7048920 4398367 -3419723

1 -8224138 6047042 -4093506

1 -6112230 4913186 -3594006

6 -9476339 4391415 -3467621

6 -9496476 3124244 -2934257

1 -10405029 4904468 -3698408

1 -10439466 2624154 -2730211

8 -3798864 2660448 -0668610

8 -4734790 0473566 -1589634

15 -3718456 1042825 -0440358

8 -2355702 0505792 -0931741

8 -4150297 0717963 0952847

1 -3503598 -0848457 1798485

6 -1380010 4187054 -1069617

6 0004096 4138423 -1284900

6 -1844502 4653818 0170918

6 0896454 4571273 -0303427

6 -0946528 5071296 1151703

6 0430751 5045202 0921557

6 -7239374 -0788653 -0929843

6 -6972695 -0905067 0441904

6 -7688732 -1912935 -1629843

6 -7182324 -2120084 1095247

6 -7868351 -3133428 -0973288

6 -7629160 -3241480 0394011

1 -6594251 -0052011 0993486

1 -7896900 -1836601 -2692033

1 -7774075 -4186831 0901892

1 0390747 3748328 -2219524

1 -2907605 4705904 0366526

1 1124485 5375821 1685449

6 -1464798 5522994 2491392

6 2369614 4604314 -0613984

9 3125940 4516535 0505813

9 -0707105 6507791 3021253

9 -2733495 5973374 2423948

9 -1459307 4505256 3395678

9 2737411 3605154 -1440068

9 2715737 5764263 -1223461

6 -6978799 -2211504 2584892

6 -8250528 -4345475 -1780504

9 -6016794 -1364555 3013860

9 -8107552 -1899877 3260363

9 -6622546 -3458123 2968017

S95

9 -9200896 -4054038 -2696816

9 -7185458 -4827291 -2464688

9 -8718250 -5346330 -1008527

6 -2247092 -1682234 3189599

7 -3092856 -1722919 2154797

6 -3446046 -2908265 1460987

6 -3820278 -2831808 0112152

6 -3469815 -4151674 2109395

6 -4189653 -3980665 -0583814

1 -3819267 -1878863 -0402159

6 -3821077 -5303516 1411603

1 -3239742 -4228520 3165890

6 -4176105 -5214094 0066112

1 -4493282 -3915700 -1621979

1 -3837368 -6261630 1918082

35 -4668934 -6791651 -0884213

1 -1855974 -2637245 3515740

6 -2159309 -0574816 4123528

6 -1541293 -0822150 5370157

6 -2638723 0722045 3844639

6 -1424802 0192258 6317017

1 -1157365 -1815078 5588093

6 -2507671 1730546 4795113

1 -3106203 0946055 2891855

6 -1908031 1472236 6031385

1 -0956021 -0015042 7274102

1 -2860038 2729452 4561625

1 -1811327 2265957 6765884

45 4168104 -0304032 0440620

8 4736092 1681357 0064352

6 5796275 1929035 -0566556

8 6609558 1036123 -1011255

45 6194746 -0990283 -0683995

8 5673388 -2941678 -0300292

6 4585926 -3172731 0323678

8 3765199 -2300358 0747663

8 3205737 -0416044 -1398088

6 3875940 -0755345 -2423187

8 5115739 -1041628 -2451805

8 5261726 -0246099 2210351

6 6495742 -0556739 2178585

8 7160928 -0884787 1146441

6 4230981 -4623931 0556970

1 3844719 -5047429 -0376396

1 3467477 -4711532 1330247

1 5127145 -5185580 0829607

6 7236566 -0568303 3498486

1 6771083 0119111 4206362

1 8286894 -0314760 3346017

1 7188451 -1579165 3917712

6 3128886 -0857939 -3736134

1 3768557 -0531580 -4558384

1 2212939 -0266631 -3703401

1 2866967 -1906656 -3913446

6 6155944 3370785 -0838366

1 7182133 3563841 -0513483

1 5464047 4037101 -0326790

S96

1 6110178 3555780 -1916413

6 10265433 -2694039 -3324282

1 10589997 -2968679 -2310160

8 9112928 -3417099 -3710472

1 8403016 -3183806 -3090512

6 10072941 -1173417 -3356176

1 11003466 -0715964 -2990296

8 9784150 -0778806 -4687968

1 9793517 0187108 -4717976

6 8918112 -0735256 -2453195

8 8195586 -1539314 -1863297

8 8774890 0575426 -2426740

1 7969756 0848571 -1895379

6 11412325 -3070122 -4276221

8 12525038 -2618611 -4144611

8 11075881 -3939091 -5236532

1 10123238 -4126459 -5127511

-----------------------------------------------------------------------------

Type-I Transition State

re-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2784146 cm-1)

Electronic energy=-73638429955

Zero-point correction= 0971560 (HartreeParticle)

Thermal correction to Energy= 1049070

Thermal correction to Enthalpy= 1050014

Thermal correction to Gibbs Free Energy= 0846849

Sum of electronic and zero-point Energies= -7362871435

Sum of electronic and thermal Energies= -7362793926

Sum of electronic and thermal Enthalpies= -7362792982

Sum of electronic and thermal Free Energies= -7362996147

Cartesian Coordinates

6 -1381699 -3597644 -0981376

6 -0087846 -3062377 -1185351

8 0059011 -1820680 -1465732

8 0967066 -3885002 -1036923

6 2278877 -3374187 -1315670

1 2304925 -2885990 -2293439

1 2597351 -2666572 -0548757

1 2935732 -4241490 -1314246

7 -2414625 -2639493 -1187106

6 -3392536 -2741879 -2155422

8 -3730788 -3749206 -2745748

8 -3963121 -1515209 -2309142

1 -2124099 -1683002 -1023515

6 -1747738 -4997276 -0744770

6 -3032768 -5303057 -0236257

6 -0869905 -6082276 -0966278

6 -3404683 -6608937 0064126

1 -3751735 -4504025 -0096733

6 -1253418 -7389742 -0671025

1 0112195 -5899212 -1377934

6 -2516094 -7666877 -0145868

S97

1 -4399569 -6802250 0456194

1 -0554202 -8199878 -0860880

1 -2808049 -8687241 0084317

6 -5149366 -1465834 -3139123

1 -5122559 -0472001 -3587216

1 -5066650 -2228261 -3915542

6 -6391156 -1658267 -2303168

6 -6959599 -0569655 -1629404

6 -6959701 -2929462 -2147279

6 -8078749 -0743638 -0814717

1 -6514946 0415464 -1744188

6 -8082389 -3104953 -1336337

1 -6506585 -3777001 -2653021

6 -8643070 -2013660 -0668502

1 -8505147 0107336 -0291783

1 -8519474 -4093565 -1225643

1 -9517589 -2150923 -0038438

1 1008407 -1055879 -1221384

1 -0552128 -0869725 1541452

6 1498373 -5380328 2517232

6 0319224 -4801105 2058745

6 0195773 -3396894 1976518

6 1284681 -2592169 2378341

6 2450553 -3182097 2849489

6 2567413 -4574694 2916111

1 1577568 -6461779 2572415

1 -0513319 -5428828 1761815

1 1217930 -1509772 2347324

1 3260417 -2550102 3191380

1 3485405 -5019394 3287824

6 -1080751 -2841241 1577302

1 -1932445 -3508014 1571906

7 -1340413 -1531231 1582589

6 -2608333 -0918371 1738792

6 -3817903 -1623368 1662893

6 -2620462 0449583 2047187

6 -5022198 -0969347 1901767

1 -3837515 -2670939 1390959

6 -3824984 1100515 2301928

1 -1682386 0994041 2098269

6 -5019213 0386253 2230205

1 -5957756 -1509895 1820832

1 -3831383 2151860 2558788

35 -6673087 1274263 2576337

6 5802023 2756655 -2142221

6 5985392 1461570 -1602126

6 5116792 0918764 -0674693

6 4021697 1722829 -0243202

6 3843635 3030828 -0660556

6 4712943 3561052 -1677319

1 6844441 0881358 -1927070

6 1888322 5924991 0934574

6 0574353 5485937 0649970

6 0302260 4243733 0102623

6 1422197 3414428 -0216624

6 2733257 3851092 -0097843

6 2995544 5100189 0560694

S98

1 -0244985 6166257 0859844

6 4504562 6750541 1525499

6 4305756 5546301 0886774

1 5513377 7065913 1775115

1 5154885 4919981 0640297

6 3408639 7579401 1864842

6 2127721 7172003 1574118

1 3582147 8529070 2361805

1 1275694 7791791 1840583

6 5372353 5293098 -3259970

6 4518715 4834370 -2280783

1 5197175 6265142 -3711480

1 3678216 5444417 -1973836

6 6470094 4510335 -3688812

6 6676014 3266171 -3140658

1 7137884 4888581 -4456886

1 7504287 2645508 -3472051

8 1188372 2151581 -0744097

8 3103504 1176557 0651410

15 1612737 0793668 0083148

8 0710996 0493434 1236716

8 1813125 -0256740 -1021880

6 -1109662 3877180 -0190995

6 -2135970 4354192 0640966

6 -1478506 3150443 -1335647

6 -3477622 4153970 0319170

6 -2824123 2934177 -1638403

6 -3834961 3443346 -0825040

6 5394681 -0441627 -0143897

6 5724767 -1477602 -1028369

6 5457996 -0693835 1235565

6 6126929 -2726535 -0549760

6 5874079 -1939343 1706027

6 6211759 -2964308 0819767

1 5671148 -1304486 -2097647

1 5201979 0089465 1939110

1 6536270 -3928785 1190948

1 -1887248 4881448 1555307

1 -0715483 2757320 -1995394

1 -4876594 3279976 -1068368

6 -3164670 2180082 -2898471

6 -4532600 4755775 1209691

9 -5762221 4278236 0944707

9 -4486919 1884389 -2969818

9 -2863088 2902247 -4000905

9 -2482557 1023029 -2987454

9 -4270133 4510060 2519994

9 -4582153 6100569 1077796

6 6431169 -3829186 -1529820

6 6054165 -2164720 3184172

9 7046520 -3356979 -2634430

9 7221715 -4779646 -0991771

9 5299443 -4448638 -1950954

9 7320234 -1915598 3578519

9 5245397 -1366947 3918937

9 5779450 -3445479 3531905

S99

-----------------------------------------------------------------------------

Type-II Transition State

re-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4400643 cm-1)

Electronic energy=-84969970739

Zero-point correction= 1184110 (HartreeParticle)

Thermal correction to Energy= 1284752

Thermal correction to Enthalpy= 1285696

Thermal correction to Gibbs Free Energy= 1031410

Sum of electronic and zero-point Energies= -8495812963

Sum of electronic and thermal Energies= -8495712322

Sum of electronic and thermal Enthalpies= -8495711378

Sum of electronic and thermal Free Energies= -8495965664

Cartesian Coordinates

6 -1756540 -1087735 2767448

6 -0650567 -1445928 1930180

8 -0266240 -0657159 1009507

8 -0028707 -2590692 2192290

6 0952095 -3087816 1259552

1 0539522 -3072891 0249385

1 1866130 -2496070 1306910

1 1147615 -4110304 1573098

7 -2527919 -0015434 2222982

6 -3234853 -0131419 1062038

8 -3275414 -1150662 0378637

8 -3895177 1014186 0815830

1 -2594261 0879919 2684090

6 -2462075 -1981640 3712667

6 -3700067 -1551728 4245830

6 -1969188 -3226252 4168859

6 -4401705 -2313557 5175547

1 -4126817 -0614356 3907898

6 -2681653 -3986826 5095903

1 -1032032 -3603738 3790122

6 -3898292 -3540462 5611530

1 -5352787 -1947581 5552617

1 -2275809 -4943884 5413204

1 -4447324 -4139257 6332230

6 -4872442 1019309 -0268285

1 -4850233 2048111 -0631811

1 -4532696 0355923 -1060664

6 -6242293 0647559 0241068

6 -7107422 1634564 0731260

6 -6662456 -0691223 0244019

6 -8370421 1297301 1218442

1 -6788361 2674319 0727799

6 -7925516 -1028040 0734412

1 -6000514 -1464220 -0136174

6 -8781075 -0037452 1221385

1 -9033100 2073271 1591636

1 -8242703 -2067301 0733559

1 -9765066 -0303250 1598046

1 0784817 -0629295 0509456

S100

45 -2574153 -3485802 -3726439

8 -1670066 -4992764 -2644744

6 -1527323 -4847309 -1389896

8 -1886610 -3835438 -0704666

45 -2853040 -2263872 -1669200

8 -3783436 -0782993 -2787123

6 -3899126 -0927685 -4048533

8 -3497772 -1926232 -4721114

8 -0762661 -2530137 -3982051

6 -0399891 -1669711 -3116594

8 -1020780 -1377235 -2043737

8 -4411801 -4371703 -3382643

6 -5053936 -4059145 -2330975

8 -4677887 -3231242 -1439210

6 -4592491 0189110 -4795926

1 -4217121 1152802 -4446637

1 -4438868 0082459 -5869922

1 -5665515 0149737 -4580836

6 -6396134 -4722859 -2112869

1 -7182272 -3961894 -2136170

1 -6585487 -5469903 -2883606

1 -6416840 -5186961 -1123142

6 0866690 -0894994 -3397278

1 1411291 -0713468 -2468752

1 1485792 -1423653 -4123211

1 0580877 0074855 -3819198

6 -0842186 -5974223 -0646529

1 -1183310 -6005702 0389500

1 -1039496 -6924421 -1145369

1 0240315 -5807431 -0650769

1 0710667 1441495 2816117

6 1444631 -2378264 6107080

6 0441606 -1560405 5592962

6 0739890 -0591044 4614371

6 2072717 -0448230 4178819

6 3068454 -1261338 4708299

6 2760851 -2233048 5665853

1 1198593 -3119128 6861850

1 -0575744 -1662814 5953226

1 2341460 0313277 3453969

1 4094045 -1117343 4391271

1 3549870 -2860129 6068088

6 -0332384 0289752 4163226

1 -1223786 0298323 4776815

7 -0091630 1411113 3460489

6 -0909124 2561696 3454210

6 -1882227 2796984 4440140

6 -0699350 3522330 2452330

6 -2656539 3954154 4400254

1 -2031181 2103960 5260626

6 -1463715 4684801 2423339

1 0066434 3349151 1702517

6 -2446747 4891312 3391478

1 -3407074 4130541 5162068

1 -1302702 5424028 1650056

35 -3508209 6475886 3348866

6 6303974 -0443783 -2983559

S101

6 6101033 -1359967 -1924673

6 5411901 -1017869 -0778264

6 4915333 0313300 -0666436

6 5147198 1277365 -1634694

6 5813664 0895126 -2853333

1 6504335 -2364281 -2020579

6 4917785 5109778 -1589509

6 3508996 5237433 -1580785

6 2658734 4157592 -1409632

6 3271557 2869863 -1282114

6 4631881 2666207 -1461349

6 5501678 3805168 -1533499

1 3094389 6228149 -1734903

6 7711144 4825862 -1590938

6 6919202 3700345 -1527797

1 8792249 4724256 -1572340

1 7376003 2719963 -1457075

6 7131063 6114271 -1675498

6 5762475 6250233 -1675404

1 7768498 6991494 -1731497

1 5304548 7234421 -1728455

6 6606227 1351499 -5114302

6 5970003 1768863 -3965851

1 6704784 2037141 -5950765

1 5571530 2774035 -3913747

6 7125281 0039908 -5220604

6 6970882 -0839072 -4174814

1 7629711 -0271817 -6130145

1 7345209 -1856804 -4246571

8 2467192 1762315 -1063594

8 4192232 0657122 0470294

15 2571137 0912355 0347093

8 2116206 1683075 1545349

8 1895623 -0420640 0005559

6 1184721 4364370 -1463371

6 0635976 5615712 -1123549

6 0304623 3380648 -1942637

6 -0718871 5883261 -1302904

6 -1060788 3641841 -2077140

6 -1585669 4894413 -1774972

6 5254984 -2046423 0285609

6 4699228 -3291188 -0031552

6 5770508 -1849872 1576307

6 4666472 -4320823 0913707

6 5755391 -2888503 2506359

6 5201025 -4130606 2184187

1 4288990 -3454636 -1022682

1 6204760 -0892893 1842085

1 5186285 -4932001 2912432

1 1270602 6398061 -0725878

1 0680906 2405206 -2216471

1 -2640843 5098577 -1908091

6 -1957752 2512580 -2518792

6 -1270749 7239424 -0947673

9 -2244301 7617383 -1801606

9 -3214242 2939411 -2797870

9 -1487317 1905098 -3633677

S102

9 -2052735 1571204 -1562877

9 -1816744 7251677 0294673

9 -0316197 8193653 -0963641

6 4037948 -5633551 0527848

6 6427956 -2716178 3842740

9 4583830 -6133603 -0599689

9 4159052 -6565064 1492653

9 2708528 -5485850 0277138

9 7701647 -3161594 3820612

9 6468292 -1419595 4227325

9 5789035 -3406806 4817901

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-si-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1768246 cm-1)

Electronic energy=-91044156706

Zero-point correction= 1302229 (HartreeParticle)

Thermal correction to Energy= 1414497

Thermal correction to Enthalpy= 1415441

Thermal correction to Gibbs Free Energy= 1132657

Sum of electronic and zero-point Energies= -9103113441

Sum of electronic and thermal Energies= -9103001174

Sum of electronic and thermal Enthalpies= -9103000229

Sum of electronic and thermal Free Energies= -9103283014

Cartesian Coordinates

6 -0729224 -2053327 3018850

6 -0477243 -0722265 2556942

8 -0682759 -0438769 1326286

8 -0110088 0187450 3443608

6 0353257 1481941 2998802

1 1120164 1350267 2234064

1 -0473817 2076971 2613789

1 0777580 1946772 3884949

7 -0858176 -2992462 1947467

6 0210273 -3329633 1163939

8 1345103 -2893095 1322925

8 -0163890 -4229511 0236704

1 -1758333 -3326450 1635090

6 -0276520 -2620607 4313959

6 -0487434 -3999642 4540873

6 0316426 -1881039 5360351

6 -0133519 -4605035 5743286

1 -0914956 -4605211 3749346

6 0676982 -2496155 6559583

1 0507177 -0826413 5234377

6 0452174 -3856745 6766265

1 -0308094 -5669234 5875426

1 1143426 -1898374 7338100

1 0735081 -4327922 7702914

6 0891892 -4830312 -0573990

1 0380926 -5095297 -1501254

1 1650507 -4079589 -0786862

S103

6 1469731 -6049515 0099885

6 0851945 -7298575 -0048577

6 2622765 -5948447 0892323

6 1370915 -8429821 0581190

1 -0040246 -7383891 -0664761

6 3141327 -7081479 1522529

1 3107440 -4984670 1018028

6 2518632 -8321844 1369692

1 0884300 -9392946 0454273

1 4034655 -6994011 2134874

1 2927132 -9201588 1859508

1 -0881942 0576466 0954511

45 5038687 -0232035 -0390517

8 5069962 0782397 1411330

6 4200485 0500804 2296429

8 3276753 -0368768 2193522

45 3155851 -1496595 0449234

8 3167478 -2514328 -1363140

6 4015881 -2203772 -2259305

8 4909978 -1305043 -2158362

8 3683599 1146058 -1181202

6 2420784 0926651 -1052921

8 1926238 -0022558 -0389093

8 6273391 -1672799 0406731

6 5754424 -2659115 1020376

8 4511114 -2861338 1201249

6 3957802 -2987895 -3551368

1 2919982 -3081981 -3877419

1 4561259 -2505716 -4320659

1 4344120 -3996856 -3372833

6 6699367 -3697497 1582783

1 6541887 -4646684 1061340

1 7735331 -3380995 1462396

1 6473649 -3860769 2639857

6 1472699 1850283 -1776375

1 0566198 1993268 -1184559

1 1948898 2805280 -2004839

1 1188008 1365842 -2717299

6 4258156 1301385 3580102

1 3772379 0755105 4389738

1 5296458 1521783 3834685

1 3738287 2254545 3435497

1 -3638762 -0748426 1593464

6 -2821207 0462823 6465105

6 -2733173 -0609943 5581232

6 -3062156 -0445222 4221467

6 -3499865 0816154 3772610

6 -3595668 1877907 4666003

6 -3250494 1710698 6010482

1 -2565624 0318956 7510587

1 -2415737 -1581926 5941834

1 -3793688 0967549 2738835

1 -3966240 2833596 4316085

1 -3328983 2549942 6694195

6 -3015074 -1620372 3349041

1 -2991583 -2573465 3861786

7 -3602861 -1623289 2135266

S104

6 -4162603 -2745393 1486685

6 -4286091 -4002938 2101415

6 -4664125 -2565514 0186970

6 -4883770 -5061841 1420983

1 -3937903 -4175870 3113471

6 -5273171 -3621101 -0484083

1 -4577606 -1591043 -0284324

6 -5376335 -4867844 0132809

1 -4973627 -6030054 1900030

1 -5665641 -3478290 -1482417

35 -6200950 -6317623 -0791658

6 -1874457 6384241 -2266979

6 -1617469 6308993 -0877349

6 -2097728 5275924 -0098172

6 -2897274 4275545 -0723336

6 -3234887 4326019 -2067386

6 -2679504 5373849 -2885417

1 -1021116 7090212 -0413942

6 -5887696 2474731 -4149089

6 -5289448 1191871 -4159515

6 -4181305 0881565 -3390892

6 -3625094 1934137 -2598265

6 -4063173 3247398 -2680659

6 -5270453 3529484 -3403798

1 -5718621 0436701 -4810715

6 -7065546 5023615 -4092574

6 -5899851 4803918 -3391867

1 -7536832 6001478 -4059156

1 -5459566 5604336 -2808392

6 -7658725 3986887 -4851886

6 -7079065 2739810 -4878243

1 -8574056 4176901 -5404178

1 -7530863 1932129 -5448107

6 -2288532 6452129 -5038452

6 -2846673 5433596 -4297700

1 -2427793 6468987 -6115419

1 -3412395 4659155 -4799481

6 -1530860 7471310 -4415292

6 -1326069 7431412 -3056345

1 -1103385 8271414 -5011960

1 -0729748 8194695 -2563458

8 -2549284 1648834 -1773510

8 -3367478 3228220 0057087

15 -2729348 1719637 -0132125

8 -3716716 0727471 0400468

8 -1293661 1712003 0389370

6 -3574040 -0474092 -3468782

6 -4375524 -1595151 -3745153

6 -2190145 -0677373 -3346281

6 -3813581 -2860376 -3907705

6 -1637628 -1951601 -3479121

6 -2438297 -3053938 -3767915

6 -1763805 5259992 1352242

6 -0422757 5286014 1751575

6 -2760176 5329432 2337420

6 -0081799 5383868 3103657

6 -2413145 5452280 3682569

S105

6 -1072744 5475339 4077153

1 0357861 5226787 1000651

1 -3804754 5309113 2048669

1 -0809327 5564496 5123968

1 -5451284 -1487249 -3818981

1 -1538265 0159605 -3139716

1 -2005616 -4041246 -3871345

6 -0160530 -2116125 -3227407

6 -4692284 -4023957 -4285992

9 -4756360 -4183332 -5626435

9 0301430 -3312858 -3665386

9 0566332 -1156445 -3850927

9 0122312 -2029944 -1914422

9 -4242612 -5184018 -3768624

9 -5966315 -3849230 -3852608

6 1373278 5351078 3488334

6 -3483840 5658436 4721423

9 2116027 6156720 2703339

9 1575398 5717444 4767942

9 1888738 4096845 3347596

9 -3695257 6968449 4965990

9 -4669312 5131218 4337536

9 -3151759 5087405 5904246

6 9192116 2082948 -2325915

1 9325259 2364769 -1271262

8 9299769 0684416 -2504464

1 8582150 0270046 -1998467

6 7852466 2660215 -2797103

1 7859429 3735891 -2570426

8 7717544 2418876 -4188837

1 6944677 2908229 -4500553

6 6671537 2010522 -2073480

8 6808157 1057953 -1303677

8 5519558 2556292 -2407419

1 4747159 2076786 -1983178

6 10325946 2758463 -3114415

8 10487789 3955556 -3099488

8 11110618 1914741 -3794219

1 10751646 1017188 -3652445

-----------------------------------------------------------------------------

Type-I Transition State

si-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2593188 cm-1)

Electronic energy=-73638427995

Zero-point correction= 0970946 (HartreeParticle)

Thermal correction to Energy= 1048517

Thermal correction to Enthalpy= 1049461

Thermal correction to Gibbs Free Energy= 0844975

Sum of electronic and zero-point Energies= -7362871854

Sum of electronic and thermal Energies= -7362794283

Sum of electronic and thermal Enthalpies= -7362793339

Sum of electronic and thermal Free Energies= -7362997825

Cartesian Coordinates

S106

6 -2800679 1705723 -1962406

6 -1635670 1013163 -2406652

8 -1095178 0072329 -1746774

8 -1103308 1436994 -3568467

6 -0083840 0642335 -4195919

1 -0006892 1031312 -5211625

1 -0381730 -0407247 -4218971

1 0873406 0749539 -3683483

7 -3500751 1058881 -0896436

6 -4365457 0012957 -1124538

8 -4359017 -0736959 -2082540

8 -5258369 -0050101 -0098697

1 -3739834 1597780 -0075950

6 -3539355 2749118 -2696161

6 -3024062 3483046 -3794226

6 -4839641 3106478 -2256865

6 -3767288 4491801 -4405421

1 -2042547 3252379 -4176840

6 -5571937 4118622 -2870243

1 -5295757 2569035 -1433674

6 -5043878 4824646 -3952646

1 -3336100 5021674 -5251132

1 -6568223 4348806 -2501847

1 -5617432 5610470 -4435348

6 -6246319 -1100909 -0187429

1 -5734933 -2066949 -0183813

1 -6786783 -1008833 -1133773

6 -7168671 -0971395 0996508

6 -6658270 -1061205 2299211

6 -8541318 -0775384 0816471

6 -7506690 -0950917 3398902

1 -5592512 -1210379 2443006

6 -9395618 -0676919 1917558

1 -8944508 -0699268 -0190429

6 -8879011 -0761728 3210459

1 -7094115 -1008778 4401731

1 -10460690 -0527668 1763679

1 -9540588 -0679610 4068348

1 0149169 -0257244 -1757814

6 5781532 -1735881 2801043

6 5693144 -0372019 2431344

6 4922529 0051826 1366037

6 4225630 -0938707 0616046

6 4338855 -2297003 0873935

6 5090368 -2720353 2023300

1 6252657 0360740 3006106

6 3572880 -5198099 -1554244

6 2169689 -5031500 -1663931

6 1503082 -4009403 -1019472

6 2270028 -3132620 -0201857

6 3634447 -3267896 -0012079

6 4329721 -4299156 -0733161

1 1607670 -5725624 -2282817

6 6367397 -5444541 -1423449

6 5744340 -4445039 -0708885

1 7449525 -5531722 -1392872

S107

1 6338305 -3751783 -0125628

6 5613730 -6354178 -2202086

6 4245782 -6227729 -2266810

1 6118163 -7140667 -2755305

1 3655729 -6907742 -2875494

6 5867510 -4433693 3571972

6 5143612 -4074114 2456585

1 5886937 -5472755 3887282

1 4595388 -4828098 1904813

6 6580522 -3463447 4315468

6 6533552 -2142263 3936869

1 7151827 -3763245 5188828

1 7061415 -1383640 4508625

8 1609176 -2080514 0433410

8 3408632 -0512957 -0431903

15 1786628 -0584145 -0204974

8 1236336 -0565015 -1648573

8 1258550 0422160 0764011

1 -0103457 1578848 0547931

6 0044885 -3799810 -1206577

6 -0489148 -3711893 -2496531

6 -0820008 -3680480 -0109578

6 -1853973 -3486033 -2685856

6 -2182304 -3469731 -0307105

6 -2710486 -3359490 -1595975

6 4867747 1498314 1026415

6 4632365 2444792 2032250

6 5130851 1953579 -0274448

6 4669706 3811379 1748968

6 5179651 3320398 -0547459

6 4948394 4259210 0459587

1 4412209 2111642 3040507

1 5308140 1239924 -1070207

1 4983063 5319761 0242261

1 0168014 -3795292 -3355499

1 -0427972 -3756838 0897174

1 -3759276 -3146078 -1755025

6 -3090774 -3304359 0880208

6 -2379871 -3304551 -4085316

9 -1752687 -4131603 -4957282

9 -4290137 -3898265 0682502

9 -2561901 -3823715 2009156

9 -3347485 -1995064 1138517

9 -3699478 -3549418 -4170227

9 -2173405 -2044066 -4536838

6 4350976 4802988 2837900

6 5562548 3792531 -1925102

9 4814044 4388722 4037875

9 4892426 6014265 2587065

9 3018256 4983236 2971434

9 4999887 4985380 -2223307

9 6898271 3942603 -2052106

9 5172582 2914787 -2881041

6 0073264 5431945 -2803951

6 -0785814 4791739 -1914477

6 -0362984 3645025 -1210498

6 0942847 3155153 -1424855

S108

6 1785170 3788971 -2329848

6 1357119 4929463 -3019266

1 -0263548 6319426 -3330821

1 -1786447 5178924 -1755554

1 1302409 2293492 -0874232

1 2778220 3393368 -2504625

1 2029871 5424784 -3712952

6 -1297173 3036097 -0284559

1 -2246186 3540984 -0146680

7 -0967141 2138217 0641448

6 -1764628 1781156 1756197

6 -2647223 2690896 2357074

6 -1622740 0493201 2290798

6 -3402487 2304850 3462915

1 -2727461 3709875 1992619

6 -2369305 0111313 3400490

1 -0931536 -0200779 1827957

6 -3258750 1017337 3977783

1 -4082032 3007695 3930621

1 -2269411 -0890319 3801390

35 -4275008 0496219 5507689

-----------------------------------------------------------------------------

Type-II Transition State

si-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2314139 cm-1)

Electronic energy=-84969971643

Zero-point correction= 1183515 (HartreeParticle)

Thermal correction to Energy= 1284306

Thermal correction to Enthalpy= 1285250

Thermal correction to Gibbs Free Energy= 1029013

Sum of electronic and zero-point Energies= -8495813649

Sum of electronic and thermal Energies= -8495712858

Sum of electronic and thermal Enthalpies= -8495711914

Sum of electronic and thermal Free Energies= -8495968151

Cartesian Coordinates

6 1095266 -2358465 -0721659

6 0299557 -1370893 -1372039

8 -0249292 -0406338 -0753931

8 0115413 -1535097 -2696879

6 -0480282 -0469384 -3450551

1 -0283649 -0713728 -4494834

1 -0017460 0487087 -3195893

1 -1556488 -0414307 -3279339

7 1490052 -2014819 0610284

6 2588996 -1250962 0878380

8 3140807 -0522273 0059104

8 2958230 -1409143 2162841

1 1142652 -2530517 1405677

6 1820282 -3476935 -1347037

6 1715700 -3856473 -2708085

6 2648739 -4289063 -0530694

6 2401867 -4963454 -3207302

S109

1 1104688 -3273792 -3378846

6 3322383 -5396949 -1034606

1 2777511 -4037754 0515829

6 3207332 -5748402 -2381830

1 2299445 -5211771 -4260818

1 3948114 -5985024 -0368337

1 3735020 -6611455 -2777253

6 4084779 -0609746 2629663

1 3822520 0445659 2545636

1 4942151 -0806845 1986071

6 4362173 -1002862 4055656

6 3882561 -0231966 5120991

6 5109750 -2155112 4334810

6 4145763 -0603644 6440613

1 3308542 0665685 4911689

6 5371554 -2530721 5651962

1 5488107 -2756390 3511675

6 4889694 -1753794 6708396

1 3770248 0004797 7258393

1 5954739 -3424655 5855246

1 5096177 -2042667 7735170

1 -1310889 0261094 -1092916

45 6966838 1036413 -2244830

8 7025137 -0783908 -3219639

6 6160276 -1667735 -2916446

8 5233822 -1546458 -2053488

45 5068111 0223114 -1003695

8 5045516 2053039 0003225

6 5916660 2931252 -0306198

8 6818311 2811886 -1193023

8 5657530 1744703 -3671276

6 4410417 1558117 -3502420

8 3865493 0974851 -2512251

8 8199835 0279023 -0763843

6 7670754 -0327269 0217263

8 6422578 -0508855 0401150

6 5855071 4249263 0435285

1 5092712 4881063 -0030914

1 6816583 4760713 0378741

1 5570739 4083261 1476614

6 8606824 -0918663 1248886

1 8125431 -0952209 2227673

1 9532072 -0342383 1293141

1 8854706 -1943753 0952368

6 3480458 2097140 -4567353

1 2971654 2982324 -4175138

1 2718870 1350413 -4804358

1 4040202 2367899 -5462922

6 6256499 -2993567 -3638371

1 6391778 -2819619 -4708695

1 5366653 -3595957 -3454845

1 7140171 -3530435 -3277892

6 -7899219 1717215 1767059

6 -7832018 0540202 0982277

6 -6812090 0319178 0077916

6 -5817069 1327895 -0060198

6 -5885079 2545260 0598312

S110

6 -6916785 2742393 1579281

1 -8613971 -0205914 1092993

6 -4217581 5857161 -0442681

6 -2865343 5509055 -0210355

6 -2489331 4246958 0208219

6 -3524761 3296115 0444319

6 -4869280 3593233 0296982

6 -5243846 4886443 -0206003

1 -2100954 6264155 -0370296

6 -6894117 6495063 -0998018

6 -6585553 5241586 -0517036

1 -7925451 6740438 -1233865

1 -7372876 4510170 -0381091

6 -5881967 7464261 -1194135

6 -4571379 7147112 -0924349

1 -6141602 8450120 -1567830

1 -3781072 7875108 -1087014

6 -7975230 4030289 3356046

6 -6980112 3892576 2413521

1 -7997993 4913478 3987592

1 -6225034 4662897 2312023

6 -8964327 3030946 3514905

6 -8922851 1897915 2736456

1 -9745986 3156612 4258015

1 -9666937 1115308 2858459

8 -3168558 2019148 0874371

8 -4728555 1072781 -0900117

15 -3315176 0740469 -0139097

8 -2262704 0846231 -1265250

8 -3351300 -0510090 0676537

1 -2271150 -1908866 0741172

6 -1053884 3913978 0384104

6 -0119458 4325218 -0575980

6 -0589531 3225870 1512106

6 1236372 4039026 -0421064

6 0767023 2938437 1656936

6 1694979 3325073 0687905

6 -6820748 -0913044 -0753489

6 -6980763 -2170801 -0156327

6 -6783743 -0833710 -2152392

6 -7118670 -3317340 -0939708

6 -6940414 -1981875 -2930323

6 -7108275 -3230683 -2331691

1 -7000621 -2252264 0924753

1 -6668902 0130590 -2634360

1 -7242702 -4118108 -2937663

1 -0455766 4848146 -1463790

1 -1286521 2918936 2281351

1 2743489 3060440 0779904

6 1210031 2148754 2857893

6 2221272 4562636 -1432915

9 2760306 5741371 -1028067

9 2479467 2448270 3223545

9 0419687 2374146 3934209

9 1171049 0815861 2628903

9 3248639 3716286 -1632015

9 1643452 4790031 -2636160

S111

6 -7230039 -4665492 -0275548

6 -6906023 -1857322 -4430842

9 -7847247 -4582574 0923099

9 -7924623 -5540854 -1033765

9 -6012675 -5210089 -0055780

9 -7452784 -2926811 -5043043

9 -7562210 -0758159 -4856103

9 -5631689 -1747456 -4890744

6 -1758688 -5228767 -3131508

6 -1226794 -4899478 -1888076

6 -1727848 -3796627 -1164769

6 -2777356 -3032648 -1718802

6 -3287939 -3358319 -2969471

6 -2782962 -4455319 -3678142

1 -1366355 -6083118 -3674169

1 -0422309 -5493707 -1468529

1 -3196467 -2196940 -1168959

1 -4079861 -2757739 -3400567

1 -3193514 -4704469 -4652304

6 -1128850 -3510000 0121807

1 -0384243 -4211468 0481963

7 -1616628 -2660062 1020544

6 -1201550 -2593853 2376165

6 -0854485 -3748024 3092652

6 -1167159 -1343373 3007674

6 -0450249 -3647030 4422734

1 -0927969 -4727350 2630655

6 -0764722 -1242726 4335331

1 -1436172 -0457260 2446715

6 -0407517 -2395335 5035586

1 -0186451 -4537266 4981700

1 -0708113 -0270568 4810368

35 0135718 -2262361 6858031

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-re-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2105552 cm-1)

Electronic energy=-91044139456

Zero-point correction= 1300067 (HartreeParticle)

Thermal correction to Energy= 1412923

Thermal correction to Enthalpy= 1413867

Thermal correction to Gibbs Free Energy= 1125800

Sum of electronic and zero-point Energies= -9103113879

Sum of electronic and thermal Energies= -9103001023

Sum of electronic and thermal Enthalpies= -9103000078

Sum of electronic and thermal Free Energies= -9103288146

Cartesian Coordinates

6 -0036755 -2199445 -1379707

6 -0650497 -0948254 -1674418

8 -1193964 -0216686 -0788737

8 -0669550 -0586313 -2973536

6 -1068726 0748205 -3316519

S112

1 -0752490 0884082 -4351161

1 -0570052 1477730 -2673709

1 -2150108 0872376 -3240377

7 0185772 -2436942 0013325

6 1316791 -2027375 0659496

8 2102328 -1193589 0224157

8 1433958 -2677811 1835031

1 -0366192 -3107609 0527654

6 0678770 -3084156 -2313580

6 0746805 -2904496 -3717867

6 1317593 -4241225 -1797758

6 1421136 -3812379 -4533882

1 0280299 -2043061 -4168489

6 1981198 -5146115 -2619877

1 1302199 -4425967 -0729822

6 2043506 -4941407 -4000728

1 1455973 -3628405 -5604916

1 2457685 -6015730 -2174746

1 2562240 -5646695 -4643641

6 2559103 -2303895 2679993

1 2448812 -1257110 2968039

1 3479688 -2407400 2104941

6 2550989 -3213695 3879238

6 2047257 -2777488 5110042

6 3050917 -4519024 3775249

6 2043106 -3628502 6216841

1 1664522 -1765186 5199216

6 3044361 -5372540 4877703

1 3446906 -4862880 2822783

6 2540092 -4927436 6102419

1 1651507 -3277031 7167184

1 3436188 -6381690 4784761

1 2537813 -5589976 6963442

1 -2130196 0673180 -0946024

45 6435347 0672450 -0647385

8 6585781 -0662682 -2253660

6 5631180 -1501573 -2464629

8 4586546 -1586111 -1770881

45 4287284 -0319574 -0136089

8 4163979 0985038 1476163

6 5119346 1803651 1675910

8 6170034 1916782 0969410

8 5447896 2005908 -1879419

6 4183903 1910088 -2000917

8 3435383 1067709 -1414549

8 7322292 -0725631 0602277

6 6582429 -1581106 1182199

8 5317789 -1669687 1076511

6 4983441 2750139 2848319

1 4414027 3628125 2527450

1 5967346 3078612 3185452

1 4440966 2266890 3663356

6 7272287 -2610134 2051630

1 8207559 -2209202 2444689

1 7504298 -3489804 1441198

1 6614300 -2923644 2863873

6 3503102 2903375 -2917395

S113

1 2945549 3619776 -2307662

1 2788015 2382331 -3558676

1 4238293 3436232 -3520890

6 5796799 -2446646 -3631302

1 5979959 -1873629 -4545018

1 4905243 -3062495 -3747702

1 6670240 -3084315 -3461610

6 -8874290 1976578 1626432

6 -8813817 1128894 0493176

6 -7703953 1082256 -0326299

6 -6606215 1930244 -0010007

6 -6640777 2849994 1025914

6 -7776709 2853299 1906684

1 -9670331 0501079 0263436

6 -4492892 6022808 1422164

6 -3235760 5413521 1649663

6 -3062427 4042922 1615624

6 -4216667 3239142 1384102

6 -5485263 3770735 1220667

6 -5640109 5199029 1184023

1 -2380508 6051217 1854245

6 -6971534 7213864 0859224

6 -6873964 5839973 0884457

1 -7923140 7680066 0621430

1 -7745507 5235696 0663771

6 -5844630 8024501 1133726

6 -4631162 7437655 1405781

1 -5938790 9106073 1116603

1 -3752873 8047397 1600325

6 -8942449 3610457 3907879

6 -7841934 3653903 3080594

1 -8965738 4225105 4802910

1 -7006278 4296385 3330519

6 -10040007 2769086 3608376

6 -10002118 1967809 2491315

1 -10902998 2750480 4267065

1 -10830939 1305013 2257397

8 -4064938 1853758 1352864

8 -5446328 1822689 -0783350

15 -4189412 1051336 -0069982

8 -2986661 1407766 -0972386

8 -4450970 -0391186 0216061

1 -3532208 -1846666 -0185528

6 -1711674 3456209 1799050

6 -0609132 4033295 1154851

6 -1491384 2353076 2634528

6 0672749 3512085 1328206

6 -0208130 1833039 2795884

6 0887218 2394588 2136398

6 -7705502 0198072 -1522250

6 -7970623 -1170935 -1391121

6 -7544165 0731992 -2807747

6 -8083522 -1983837 -2520435

6 -7678431 -0082139 -3933288

6 -7946346 -1444879 -3798939

1 -8089348 -1601109 -0402714

1 -7348218 1791541 -2930279

S114

1 -8058320 -2072633 -4674034

1 -0755695 4877764 0491125

1 -2321289 1902278 3163404

1 1878095 1962453 2230354

6 -0024282 0610158 3652217

6 1842009 4207870 0683739

9 2387313 5128454 1519288

9 1192834 0585412 4246929

9 -0952442 0531669 4634854

9 -0131966 -0529913 2932220

9 2828090 3352493 0354129

9 1483223 4867942 -0442904

6 -8303489 -3464025 -2344293

6 -7508090 0529880 -5298627

9 -9113868 -3724779 -1295119

9 -8858118 -4025016 -3439531

9 -7138985 -4110611 -2111720

9 -8004034 -0255396 -6275549

9 -8115468 1731221 -5386080

9 -6196400 0740038 -5586996

6 -2757703 -3530273 -4967567

6 -2388092 -3764086 -3646462

6 -2906982 -2964694 -2606038

6 -3808946 -1926101 -2922760

6 -4155987 -1688661 -4247428

6 -3634807 -2488583 -5271649

1 -2353736 -4156004 -5757220

1 -1694713 -4564185 -3411068

1 -4243608 -1317372 -2136986

1 -4833679 -0878919 -4489979

1 -3918290 -2298335 -6302688

6 -2478784 -3261254 -1255644

1 -1859106 -4140793 -1117988

7 -3001477 -2734924 -0153547

6 -2781648 -3231803 1158640

6 -2686053 -4607363 1411510

6 -2684915 -2317591 2216017

6 -2467478 -5062604 2710548

1 -2813015 -5325407 0607619

6 -2467925 -2772023 3512613

1 -2756819 -1257256 2009762

6 -2359002 -4142186 3752598

1 -2398516 -6125334 2911664

1 -2361224 -2061040 4323127

35 -2069010 -4768060 5529140

6 11129765 2652925 -1327485

1 10522311 3530025 -1593021

8 10960222 2300667 0031974

1 10023049 2082696 0160859

6 10769361 1524313 -2300075

1 10882088 1919784 -3320154

8 11636929 0427184 -2065052

1 11471998 -0231520 -2752770

6 9323545 1061536 -2108726

8 8590842 1520158 -1231551

8 8989882 0106370 -2954055

1 8068184 -0244335 -2769066

S115

6 12599877 3046109 -1544192

8 13007587 3426671 -2615738

8 13369320 2945694 -0453877

1 12800883 2602793 0262869

Optimized Cartesian Coordinates of Different Stationary Points obtained at

SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory --------------------------------------------------------------------------

1 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-6076894789

Zero-point correction= 0158461 (HartreeParticle)

Thermal correction to Energy= 0170114

Thermal correction to Enthalpy= 0171058

Thermal correction to Gibbs Free Energy= 0119751

Sum of electronic and zero-point Energies= -607531018

Sum of electronic and thermal Energies= -607519365

Sum of electronic and thermal Enthalpies= -607518421

Sum of electronic and thermal Free Energies= -607569728

Cartesian Coordinates

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--------------------------------------------------------------------------

2 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-515509185

Zero-point correction= 0161127 (HartreeParticle)

Thermal correction to Energy= 0171089

Thermal correction to Enthalpy= 0172034

S116

Thermal correction to Gibbs Free Energy= 0124321

Sum of electronic and zero-point Energies= -515348058

Sum of electronic and thermal Energies= -515338096

Sum of electronic and thermal Enthalpies= -515337151

Sum of electronic and thermal Free Energies= -515384864

Cartesian Coordinates

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--------------------------------------------------------------------------

3 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-31275766493

Zero-point correction= 0193118 (HartreeParticle)

Thermal correction to Energy= 0205585

Thermal correction to Enthalpy= 0206529

Thermal correction to Gibbs Free Energy= 0151399

Sum of electronic and zero-point Energies= -3127383531

Sum of electronic and thermal Energies= -3127371065

Sum of electronic and thermal Enthalpies= -3127370121

Sum of electronic and thermal Free Energies= -3127425251

Cartesian Coordinates

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S117

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--------------------------------------------------------------------------

[Rh2(OAc)4] --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-11353681402

Zero-point correction= 0211337 (HartreeParticle)

Thermal correction to Energy= 0232395

Thermal correction to Enthalpy= 0233339

Thermal correction to Gibbs Free Energy= 0161258

Sum of electronic and zero-point Energies= -1135156804

Sum of electronic and thermal Energies= -1135135746

Sum of electronic and thermal Enthalpies= -1135134801

Sum of electronic and thermal Free Energies= -1135206882

Cartesian Coordinates

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S118

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--------------------------------------------------------------------------

(R)-PPA --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-32225798445

Zero-point correction= 0463833 (HartreeParticle)

Thermal correction to Energy= 0506646

Thermal correction to Enthalpy= 0507591

Thermal correction to Gibbs Free Energy= 0383915

Sum of electronic and zero-point Energies= -3222116012

Sum of electronic and thermal Energies= -3222073198

Sum of electronic and thermal Enthalpies= -3222072254

Sum of electronic and thermal Free Energies= -3222195929

Cartesian Coordinates

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S119

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-----------------------------------------------------------------------------

N2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-1095151359

Zero-point correction= 0005606(HartreeParticle)

Thermal correction to Energy= 0007967

Thermal correction to Enthalpy= 0008911

Thermal correction to Gibbs Free Energy= -0012843

Sum of electronic and zero-point Energies= -109509530

Sum of electronic and thermal Energies= -109507169

S120

Sum of electronic and thermal Enthalpies= -109506225

Sum of electronic and thermal Free Energies= -109527978

Cartesian Coordinates

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-----------------------------------------------------------------------------

4 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-17430592784

Zero-point correction= 0370258 (HartreeParticle)

Thermal correction to Energy= 0405169

Thermal correction to Enthalpy= 0406113

Thermal correction to Gibbs Free Energy= 0300726

Sum of electronic and zero-point Energies= -1742689020

Sum of electronic and thermal Energies= -1742654109

Sum of electronic and thermal Enthalpies= -1742653165

Sum of electronic and thermal Free Energies= -1742758552

Cartesian Coordinates

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S121

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1 1415782 -3592683 2977735

1 -0126061 -3997566 2197049

--------------------------------------------------------------------------

(4-5)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4091764 cm-1)

Hartree-Fock electronic energy HF=-17430425486

Zero-point correction= 0368013 (HartreeParticle)

Thermal correction to Energy= 0402712

Thermal correction to Enthalpy= 0403656

Thermal correction to Gibbs Free Energy= 0300358

Sum of electronic and zero-point Energies= -1742674536

Sum of electronic and thermal Energies= -1742639837

Sum of electronic and thermal Enthalpies= -1742638893

Sum of electronic and thermal Free Energies= -1742742191

Cartesian Coordinates

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S122

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--------------------------------------------------------------------------

5

--------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-16335570887

Zero-point correction= 0361019 (HartreeParticle)

Thermal correction to Energy= 0393502

Thermal correction to Enthalpy= 0394446

Thermal correction to Gibbs Free Energy= 0295607

Sum of electronic and zero-point Energies= -1633196070

Sum of electronic and thermal Energies= -1633163586

Sum of electronic and thermal Enthalpies= -1633162642

Sum of electronic and thermal Free Energies= -1633261481

S123

Cartesian Coordinates

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S124

--------------------------------------------------------------------------

(5-6)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1733880 cm-1)

Hartree-Fock electronic energy HF=-2149069992

Zero-point correction= 0523919 (HartreeParticle)

Thermal correction to Energy= 0566906

Thermal correction to Enthalpy= 0567850

Thermal correction to Gibbs Free Energy= 0443738

Sum of electronic and zero-point Energies= -2148546073

Sum of electronic and thermal Energies= -2148503086

Sum of electronic and thermal Enthalpies= -2148502142

Sum of electronic and thermal Free Energies= -2148626254

Cartesian Coordinates

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S125

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--------------------------------------------------------------------------

6

--------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-21490884312

Zero-point correction= 0526514 (HartreeParticle)

Thermal correction to Energy= 0569365

Thermal correction to Enthalpy= 0570310

Thermal correction to Gibbs Free Energy= 0446159

Sum of electronic and zero-point Energies= -2148561917

Sum of electronic and thermal Energies= -2148519066

Sum of electronic and thermal Enthalpies= -2148518122

Sum of electronic and thermal Free Energies= -2148642272

Cartesian Coordinates

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S126

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S127

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--------------------------------------------------------------------------

(6-7)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-11137489 cm-1)

Hartree-Fock electronic energy HF=-21490837804

Zero-point correction= 0522661 (HartreeParticle)

Thermal correction to Energy= 0565138

Thermal correction to Enthalpy= 0566082

Thermal correction to Gibbs Free Energy= 0441341

Sum of electronic and zero-point Energies= -2148561119

Sum of electronic and thermal Energies= -2148518643

Sum of electronic and thermal Enthalpies= -2148517698

Sum of electronic and thermal Free Energies= -2148642439

Cartesian Coordinates

6 -0343880 1619499 -0632070

6 0225825 2092355 -1884767

8 -0147280 1502515 -2943671

45 1223478 -0034128 -0084666

8 2893557 0851119 -0905709

6 4018798 0254637 -0819756

8 4232727 -0867308 -0264756

45 2654968 -1891194 0567394

8 0974935 -2801277 1359761

6 -0150797 -2232925 1267314

8 -0365661 -1087291 0730308

8 0855962 -1057894 -1842655

6 1444195 -2172219 -2054556

8 2249029 -2751755 -1264316

8 1690557 0825902 1729447

6 2454040 0208930 2541043

8 2982063 -0933227 2353189

8 1124366 3054009 -1899393

6 1770961 3323206 -3162699

S128

1 2468504 4134779 -2957955

1 1036212 3632110 -3909204

1 2307032 2437571 -3506980

7 -1463308 0744678 -1117419

6 -2792740 1315491 -1183792

8 -3011636 2443298 -1545911

8 -3684503 0384694 -0846350

1 -0993673 0779843 -2260913

1 -1462030 -0177118 -0668483

6 -0619047 2453853 0565089

6 0003618 3696168 0789305

6 -1511860 1982233 1547852

6 -0269269 4433743 1940321

1 0704604 4086821 0063648

6 -1786188 2727365 2693085

1 -1978237 1009382 1431811

6 -1167230 3961117 2898896

1 0224534 5391408 2083651

1 -2482020 2334939 3430112

1 -1378568 4542597 3791747

6 -1345614 -2932737 1867611

1 -1180781 -4010745 1900396

1 -2252264 -2702429 1304187

1 -1485011 -2573720 2893850

6 2788274 0915766 3833716

1 2024584 1655688 4077632

1 3747477 1432834 3715052

1 2895326 0192931 4645334

6 1137323 -2849423 -3369951

1 0068646 -3081551 -3420429

1 1714731 -3767970 -3478317

1 1362378 -2168648 -4196224

6 5196499 0942998 -1469389

1 6136002 0555351 -1072962

1 5137087 2022844 -1316383

1 5168750 0752643 -2548469

6 -5090243 0799721 -0943368

1 -5300671 1016366 -1993859

1 -5206044 1721343 -0368872

6 -5945257 -0313266 -0410694

6 -6416500 -1318797 -1264558

6 -6273967 -0362969 0950452

6 -7204544 -2356915 -0766920

1 -6167937 -1284634 -2322375

6 -7061742 -1400168 1449909

1 -5914509 0416621 1617421

6 -7528005 -2398426 0591228

1 -7568838 -3129439 -1437931

1 -7315488 -1426979 2505685

1 -8145540 -3203766 0978656

--------------------------------------------------------------------------

S129

(6-9)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1(-429039 cm-1)

Hartree-Fock electronic energy HF=-2149047189

Zero-point correction= 0525293 (HartreeParticle)

Thermal correction to Energy= 0567831

Thermal correction to Enthalpy= 0568775

Thermal correction to Gibbs Free Energy= 0444648

Sum of electronic and zero-point Energies= -2148521896

Sum of electronic and thermal Energies= -2148479358

Sum of electronic and thermal Enthalpies= -2148478414

Sum of electronic and thermal Free Energies= -2148602541

Cartesian Coordinates

7 2456318 0861501 1383715

6 2809063 -0105219 0279714

8 4126315 -0248443 0299216

6 1275865 1744518 1217362

6 0451288 1761860 2383970

8 0821948 0734661 3272761

6 0013563 0614097 4447356

8 1997102 -0625938 -0420598

8 -0458067 2530677 2670199

8 -2403611 1647114 -0219703

6 -3576532 1638950 -0710659

8 -4229486 0600333 -1060253

45 -3352285 -1234925 -0812955

8 -2395957 -3029741 -0531916

6 -1229806 -3024985 -0018213

8 -0578579 -1993750 0342611

45 -1423622 -0133256 0077606

8 -2276129 -0318772 1946765

6 -3417744 -0871734 2053005

8 -4106211 -1346715 1092598

8 -0708772 -0016723 -1846405

6 -1401860 -0490836 -2800050

8 -2527834 -1078380 -2681808

1 2219114 0307695 2231103

1 0443347 -0209728 5021111

1 -1019089 0387001 4176046

1 0042625 1534347 5037608

6 1419925 2825844 0257069

6 0410689 3810485 0103987

6 2567638 2953539 -0561023

6 0556096 4848204 -0808590

1 -0477486 3738112 0717177

6 2700278 3999300 -1476194

1 3386244 2241507 -0494292

6 1698491 4957833 -1610623

1 -0237972 5586032 -0896186

S130

1 3600168 4059361 -2083591

1 1801009 5770707 -2323606

1 3320166 1380358 1603182

6 4678505 -1177085 -0711156

1 4155471 -2129045 -0600388

1 4447468 -0756745 -1692721

6 6152712 -1301631 -0471028

6 6650877 -2315365 0357864

6 7046299 -0399766 -1063849

6 8021631 -2426408 0591115

1 5962987 -3021161 0816688

6 8417050 -0509185 -0830477

1 6666658 0386740 -1711038

6 8905739 -1522813 -0002721

1 8399318 -3218261 1231311

1 9103085 0191773 -1296820

1 9973561 -1610712 0175870

6 -3999703 -0977472 3442170

1 -3357530 -1614172 4059251

1 -4027188 0013010 3905213

1 -5005022 -1398755 3410761

6 -0546751 -4361823 0145847

1 0144632 -4511690 -0691080

1 0035351 -4380843 1069925

1 -1278204 -5171242 0142647

6 -4266201 2972258 -0859510

1 -4734092 3236001 0095827

1 -3538551 3748878 -1102736

1 -5043281 2922476 -1623962

6 -0861243 -0313668 -4197490

1 -1175258 0666516 -4573998

1 0230079 -0337040 -4189208

1 -1257000 -1081470 -4864389

--------------------------------------------------------------------------

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8506821 cm-1)

Hartree-Fock electronic energy HF=-53716994532

Zero-point correction= 0986962(HartreeParticle)

Thermal correction to Energy= 1073071

Thermal correction to Enthalpy= 1074016

Thermal correction to Gibbs Free Energy= 0853764

Sum of electronic and zero-point Energies= -5370712491

Sum of electronic and thermal Energies= -5370626382

Sum of electronic and thermal Enthalpies= -5370625438

Sum of electronic and thermal Free Energies= -5370845689

Cartesian Coordinates

6 0470461 -1977787 -0347376

6 0911142 -2508993 0903067

8 1105729 -1795553 1973424

S131

8 1204680 -3784427 0995406

6 1795512 -4280529 2223437

1 2086462 -5305666 1997914

1 1051583 -4264485 3021910

1 2662177 -3684696 2509527

7 -0507883 -0924903 -0187458

6 -1688949 -1021296 0487226

8 -2509211 -0094004 0507268

8 -1812103 -2174283 1149950

1 -0446644 -0103120 -0775892

6 0293193 -2892671 -1527575

6 1358256 -3695014 -1974501

6 -0905728 -2919574 -2256388

6 1220496 -4515533 -3091622

1 2305612 -3678330 -1445752

6 -1040529 -3737331 -3380317

1 -1740680 -2297825 -1952898

6 0017671 -4542256 -3801931

1 2062412 -5121923 -3411767

1 -1979798 -3740299 -3926994

1 -0088272 -5175311 -4678393

6 -2974676 -2345566 2021201

1 -3753511 -2818889 1422150

1 -3324864 -1360431 2328669

6 -2566467 -3195979 3192905

6 -1997051 -2607584 4330842

6 -2741691 -4585346 3162101

6 -1610940 -3393051 5417295

1 -1860283 -1529626 4363990

6 -2357354 -5373933 4248126

1 -3184321 -5048904 2283966

6 -1791111 -4778472 5377538

1 -1175499 -2925044 6295703

1 -2503410 -6449988 4214625

1 -1496699 -5390154 6225910

1 1280462 -0802823 1774385

45 -6871811 0151971 -1252402

8 -6007998 0627215 -3051757

6 -4736321 0652268 -3132440

8 -3927427 0419767 -2177877

45 -4672306 0016474 -0308374

8 -5553112 -0394018 1510021

6 -6823334 -0470620 1576904

8 -7628739 -0320033 0603634

8 -6719868 -1846683 -1718024

6 -5672703 -2483839 -1384224

8 -4662165 -1989687 -0781645

8 -6913891 2142435 -0753900

6 -5886723 2656311 -0208014

8 -4818040 2031995 0099807

6 -7428721 -0730128 2935118

1 -7732445 0227282 3373623

1 -6703266 -1200927 3600173

1 -8320973 -1352556 2839835

S132

6 -5917154 4138868 0073154

1 -5356709 4367659 0981502

1 -6945569 4493084 0159186

1 -5439437 4663991 -0762196

6 -5633350 -3960357 -1695348

1 -6140064 -4505302 -0890427

1 -4603355 -4315190 -1758646

1 -6165916 -4166992 -2625932

6 -4140919 0966910 -4483326

1 -4637549 1841138 -4912574

1 -4318238 0123635 -5159416

1 -3069284 1145999 -4400381

6 7313934 1699073 -2052524

6 7140116 0337989 -1700389

6 6178211 -0066624 -0796035

6 5370467 0942288 -0197181

6 5534656 2296850 -0441439

6 6497817 2700428 -1431213

1 7784782 -0404378 -2162255

6 4304179 5272685 1694951

6 2907541 5129193 1498843

6 2377662 4086288 0766357

6 3291900 3161510 0186331

6 4668465 3284315 0270221

6 5207131 4339303 1086285

1 2240296 5861689 1944232

6 7066073 5494450 2158114

6 6596249 4475408 1358526

1 8130753 5572595 2358138

1 7291653 3757597 0940377

6 6176007 6435142 2727807

6 4823922 6321670 2501816

1 6561750 7236199 3351334

1 4127276 7026753 2947330

6 7580189 4385622 -2820380

6 6650788 4047836 -1860978

1 7672561 5420767 -3135999

1 6017732 4816846 -1435354

6 8409735 3399251 -3404158

6 8273957 2083216 -3028534

1 9140996 3682630 -4155247

1 8890696 1311481 -3481261

8 2759249 2070205 -0509241

8 4374897 0531936 0691468

15 2811608 0626570 0236214

8 1950065 0526520 1460459

8 2526896 -0392865 -0894768

1 1688944 -1143110 -0661098

6 0910081 3917318 0601570

6 0059839 3978115 1716055

6 0346979 3696524 -0660736

6 -1314003 3795275 1566732

6 -1029817 3511531 -0799428

6 -1871295 3543442 0310082

S133

6 5999473 -1509138 -0480136

6 5903171 -2444096 -1524018

6 5944457 -1970974 0840904

6 5763224 -3802157 -1247278

6 5803487 -3335691 1108294

6 5713567 -4260494 0071406

1 5914606 -2102667 -2552566

1 6009129 -1267632 1663173

1 5598429 -5316851 0284938

1 0477903 4142162 2702496

1 0981631 3669630 -1538924

1 -2931454 3344306 0203099

6 -1574792 3233376 -2173971

6 -2225064 3831494 2764973

9 -1593210 4271123 3875926

9 -2915178 3359654 -2238798

9 -1047939 4073743 -3097531

9 -1264461 1977289 -2585729

9 -3281822 4658340 2558527

9 -2739343 2616764 3055756

6 5610231 -4808051 -2355846

6 5773681 -3796569 2540674

9 6507956 -5813005 -2242757

9 4382675 -5388733 -2323546

9 5762793 -4263592 -3578134

9 6993791 -3738262 3117625

9 4953734 -3020955 3292897

9 5334743 -5069092 2658719

--------------------------------------------------------------------------

re-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -6232212 cm(-1)

Hartree-Fock electronic energy HF=-53716892615

Zero-point correction= 0987885 (HartreeParticle)

Thermal correction to Energy= 1074095

Thermal correction to Enthalpy= 1075039

Thermal correction to Gibbs Free Energy= 0854031

Sum of electronic and zero-point Energies= -5370701377

Sum of electronic and thermal Energies= -5370615166

Sum of electronic and thermal Enthalpies= -5370614222

Sum of electronic and thermal Free Energies= -5370835231

Cartesian Coordinates

6 -0356089 0304030 1469178

6 -0823426 -0964886 1018445

8 -0575387 -1448047 -0169430

8 -1506080 -1734682 1827772

6 -2010692 -3000364 1343796

1 -2339373 -3532705 2234988

1 -2850159 -2809257 0674295

1 -1235088 -3559760 0823841

7 -0391562 1282225 0411835

6 -1528035 1615629 -0268014

S134

8 -2602920 1038980 -0124646

8 -1272625 2623089 -1118907

1 0379887 1927361 0310922

6 -0678106 0767322 2859397

6 -0401230 -0056690 3966688

6 -1178384 2055733 3103068

6 -0650398 0381673 5264824

1 0009278 -1049569 3809476

6 -1419068 2495730 4406212

1 -1372916 2726647 2273689

6 -1161638 1661990 5493976

1 -0432315 -0276078 6102084

1 -1809790 3497080 4565956

1 -1348695 2005344 6507559

6 -2393199 3302561 -1760232

1 -2046022 3487856 -2779293

1 -3251696 2632635 -1793884

6 -2697498 4594163 -1043418

6 -1947107 5745954 -1317793

6 -3711075 4653143 -0076828

6 -2202848 6937813 -0639953

1 -1158153 5705655 -2064892

6 -3967195 5847455 0600890

1 -4298184 3765091 0141490

6 -3216192 6990675 0320463

1 -1615680 7824587 -0862092

1 -4755782 5884588 1347672

1 -3418233 7919118 0847607

45 -6938655 -0757369 -0793619

8 -6713166 -1661274 1037000

6 -5628423 -1482074 1679753

8 -4635610 -0790418 1284053

45 -4746112 0170631 -0525449

8 -4991220 1083164 -2359655

6 -6078303 0901985 -3001122

8 -7058857 0192142 -2611062

8 -6085452 -2378774 -1715615

6 -4822230 -2400193 -1873241

8 -4007843 -1506447 -1469357

8 -7701332 0909635 0133749

6 -6898190 1813918 0526523

8 -5629926 1786982 0397258

6 -6213555 1611354 -4326426

1 -6413376 2673280 -4145246

1 -5278015 1540123 -4886372

1 -7035346 1191699 -4907707

6 -7490189 3037390 1182371

1 -6915081 3299522 2073955

1 -7428903 3881110 0486121

1 -8535341 2868524 1443984

6 -4240435 -3568485 -2631348

1 -4066660 -3261668 -3669179

1 -3278584 -3867067 -2209845

1 -4934041 -4410614 -2630344

S135

6 -5510090 -2163801 3021530

1 -4614390 -1833641 3548029

1 -6397689 -1948007 3622614

1 -5472931 -3248540 2874754

1 1182188 0138852 1480037

6 5833112 -3764341 -2349914

6 4673947 -4352507 -1785574

6 3932246 -3717469 -0808460

6 4393721 -2444796 -0364201

6 5575307 -1865860 -0787966

6 6301010 -2502622 -1855591

1 4370065 -5335292 -2134384

6 7834054 0715424 0954880

6 7028058 1868850 0799708

6 5746929 1806008 0287858

6 5259223 0531843 -0127307

6 6054636 -0604898 -0147509

6 7350168 -0545163 0478684

1 7421916 2827735 1124044

6 9387077 -1593793 1310563

6 8161891 -1694443 0688019

1 9981944 -2488386 1470169

1 7802861 -2665321 0368773

6 9873879 -0341255 1753161

6 9109165 0788650 1579391

1 10843301 -0278213 2238412

1 9461524 1755651 1928175

6 8090379 -2562328 -3507974

6 7439138 -1920134 -2477096

1 8951787 -2092395 -3973612

1 7788513 -0950085 -2144840

6 7645899 -3822940 -3971204

6 6538444 -4408277 -3402948

1 8173109 -4318822 -4780749

1 6175718 -5368927 -3758737

8 3959381 0480417 -0631883

8 3620615 -1752137 0569572

15 2801602 -0448605 0031597

8 2299435 0200651 1354479

8 1762966 -0727290 -1008403

1 0235894 -1019348 -0593645

6 4981727 3071065 0093902

6 3715233 3292772 0655986

6 5581429 4102358 -0641349

6 3079759 4522822 0481516

6 4933173 5326964 -0816249

6 3678715 5546513 -0255932

6 2727267 -4364876 -0227942

6 1808537 -5025505 -1058394

6 2500600 -4367199 1156837

6 0709548 -5687695 -0513094

6 1395755 -5027972 1692934

6 0498232 -5702935 0866576

1 1943850 -5005913 -2133443

S136

1 3190451 -3861798 1820619

1 -0353152 -6225487 1288790

1 3237025 2514681 1239876

1 6557205 3942938 -1087596

1 3174874 6496580 -0389068

6 5578902 6386087 -1669042

6 1759102 4803198 1146034

9 1911661 5511926 2286425

9 5068402 7612664 -1428829

9 6913245 6453945 -1459017

9 5407251 6137496 -2988360

9 0937044 5517884 0348416

9 1107655 3662121 1481061

6 -0319989 -6337118 -1397700

6 1111855 -4937506 3168235

9 0059186 -6384715 -2689432

9 -0590981 -7602007 -1005169

9 -1497849 -5661620 -1348499

9 0526276 -6058654 3641109

9 2225827 -4719607 3894608

9 0259235 -3912619 3438066

--------------------------------------------------------------------------

Type II TS re-re-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -2278406 cm(-1)

Hartree-Fock electronic energy HF=-84992912277

Zero-point correction= 1184293 (HartreeParticle)

Thermal correction to Energy= 1284429

Thermal correction to Enthalpy= 1285374

Thermal correction to Gibbs Free Energy= 1034362

Sum of electronic and zero-point Energies= -8498106934

Sum of electronic and thermal Energies= -8498006798

Sum of electronic and thermal Enthalpies= -8498005854

Sum of electronic and thermal Free Energies= -8498256866

Cartesian Coordinates

1 -0447164 0531769 0306269

6 -7180094 -0682673 -2554716

6 -6776499 -1713617 -1671282

6 -5466830 -1851978 -1252683

6 -4513587 -0912859 -1747906

6 -4817248 0021764 -2723380

6 -6192090 0196933 -3105588

1 -7522237 -2428107 -1335314

6 -2389129 1547718 -5295308

6 -1662799 2410685 -4438188

6 -1895534 2458618 -3078342

6 -2900841 1601394 -2545684

6 -3718401 0818450 -3343243

6 -3441839 0741163 -4753228

1 -0910723 3063870 -4871693

6 -3812448 -0195008 -6972918

6 -4130956 -0138691 -5633442

S137

1 -4347444 -0881294 -7623010

1 -4907022 -0784130 -5240596

6 -2791814 0624647 -7509508

6 -2094760 1476151 -6684165

1 -2555404 0571735 -8568109

1 -1299200 2102414 -7079012

6 -7959047 1373339 -4301033

6 -6626664 1231523 -3978666

1 -8269005 2177547 -4962028

1 -5898874 1925606 -4382008

6 -8928878 0486678 -3776056

6 -8544207 -0519573 -2920478

1 -9974266 0608165 -4043984

1 -9279626 -1201501 -2501702

8 -3084168 1572311 -1165110

8 -3209560 -0985278 -1268663

15 -2630874 0228334 -0332749

8 -1112197 0006865 -0451124

8 -3251712 0317928 1026915

1 -2411784 0630134 2626971

6 -1160381 3450584 -2246995

6 0237207 3507910 -2270207

6 -1866041 4422443 -1518737

6 0914195 4529189 -1594126

6 -1183805 5440905 -0858596

6 0212366 5505798 -0894140

6 -5076941 -3007011 -0403507

6 -5904555 -3437110 0644739

6 -3924870 -3754035 -0694485

6 -5602941 -4598115 1356689

6 -3628110 -4910061 0026010

6 -4466436 -5348581 1050530

1 -6786079 -2863227 0906464

1 -3269140 -3446402 -1498874

1 0797349 2744555 -2799954

1 -2949194 4395052 -1492633

1 0739627 6299327 -0377762

6 -1934957 6535023 -0150095

6 2417891 4574957 -1660495

9 2968488 3364084 -1431396

9 -1387871 6818527 1053032

9 -1927822 7686794 -0860031

9 -3233536 6213952 0062995

9 2854460 4974308 -2881887

9 2946034 5430472 -0754144

6 -6456671 -5021860 2521102

6 -2352061 -5656034 -0259322

9 -6638655 -6360900 2549181

9 -5878775 -4685740 3701812

9 -7676917 -4447038 2501941

9 -2473130 -6979521 -0017702

9 -1961331 -5516271 -1549744

9 -1334171 -5205326 0507229

6 -0736935 -3398293 5289547

S138

6 -0497397 -2045311 5073870

6 -1263309 -1319912 4132201

6 -2265920 -1995717 3400682

6 -2501966 -3346714 3633838

6 -1743909 -4050896 4575303

1 -0144001 -3938845 6020719

1 0270056 -1534233 5644679

1 -2868363 -1467238 2668304

1 -3297658 -3849830 3096914

1 -1942223 -5103710 4752851

6 -1015754 0102618 4030413

1 -0310845 0523134 4736000

7 -1809780 0962769 3397806

6 -1881709 2352898 3649246

6 -1331190 2938306 4799489

6 -2591842 3151179 2739948

6 -1478356 4303708 5027631

1 -0809831 2343845 5540937

6 -2747949 4514830 2973291

1 -3024638 2697247 1854640

6 -2188158 5084280 4116510

1 -1056433 4749233 5921288

1 -3295582 5123580 2265522

35 -2405911 6952517 4451126

6 1243621 -0255669 2561711

6 0980177 1036791 2039360

8 0205629 1310955 1073780

8 1569763 2073542 2665728

6 1391225 3376864 2089337

1 1897757 4062498 2770459

1 1851679 3421079 1101455

1 0334536 3638293 2012681

7 0774453 -1334988 1756085

6 1317766 -1716317 0564292

8 2056604 -1022115 -0129777

8 0881321 -2952087 0247702

1 0176476 -2032367 2186573

6 2188692 -0596780 3636234

6 2629868 0314536 4629508

6 2637207 -1933786 3762901

6 3469561 -0090426 5663680

1 2318688 1348642 4581357

6 3477562 -2331351 4802216

1 2335588 -2670748 3028415

6 3903117 -1415953 5764657

1 3788626 0642005 6401184

1 3800031 -3368164 4853502

1 4557162 -1724893 6574982

6 1316892 -3559863 -0998463

1 0409010 -3747041 -1576937

1 1950403 -2852050 -1534423

6 2051535 -4847812 -0712486

6 1489045 -6081937 -1056919

6 3313062 -4822570 -0096794

S139

6 2172789 -7273289 -0800298

1 0511458 -6111299 -1528178

6 3991141 -6012804 0167582

1 3767242 -3870730 0163135

6 3423951 -7241596 -0184276

1 1723964 -8223431 -1077012

1 4967985 -5982771 0643235

1 3956876 -8166552 0018888

45 6482580 -0132573 -1473623

8 6427488 1562787 -0319764

6 5360491 1824568 0326256

8 4299288 1123840 0325826

45 4212910 -0565816 -0840871

8 4263966 -2222580 -2067202

6 5348269 -2511319 -2672425

8 6432947 -1851007 -2603964

8 5775365 0931400 -3077533

6 4515959 1046180 -3231600

8 3623718 0554649 -2469144

8 7085102 -1217271 0165156

6 6200606 -1752157 0906297

8 4940385 -1688712 0723881

6 5332311 -3748371 -3537168

1 5105044 -4620972 -2917255

1 4537289 -3663499 -4284384

1 6292332 -3888781 -4034911

6 6678479 -2500182 2126740

1 6570728 -1850542 3002246

1 6061848 -3385376 2296765

1 7727612 -2780517 2022071

6 4040727 1860123 -4411610

1 4794913 1866927 -5200367

1 3097758 1461569 -4792008

1 3869836 2891339 -4085314

6 5341741 3092564 1145727

1 4774286 2934401 2065180

1 6357518 3417344 1376608

1 4843663 3878699 0568591

1 -4242589 -6258254 1596301

--------------------------------------------------------------------------

Type II TS si-si-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -241615 cm(-1)

Hartree-Fock electronic energy HF=-8499284276

Zero-point correction= 1185403 (HartreeParticle)

Thermal correction to Energy= 1285613

Thermal correction to Enthalpy= 1286557

Thermal correction to Gibbs Free Energy= 1035427

Sum of electronic and zero-point Energies= -8498098873

Sum of electronic and thermal Energies= -8497998663

Sum of electronic and thermal Enthalpies= -8497997719

Sum of electronic and thermal Free Energies= -8498248849

Cartesian Coordinates

S140

6 1205654 -2294634 1078943

6 0462168 -1692081 0008921

8 0094769 -0490915 0022157

8 0154042 -2511121 -1015967

6 -0409179 -1924924 -2198727

1 -0391732 -2716847 -2948649

1 0196490 -1080317 -2536552

1 -1439368 -1601053 -2036906

7 1914533 -1354480 1879852

6 2945665 -0593393 1435117

8 3279596 -0476439 0253675

8 3530814 0038427 2472406

1 1755350 -1327774 2881257

6 1680858 -3689801 1136738

6 1022256 -4771588 0501909

6 2802179 -4012644 1936740

6 1472401 -6081221 0648890

1 0154153 -4581693 -0114809

6 3245826 -5326837 2081684

1 3342847 -3219902 2440630

6 2588194 -6375315 1438559

1 0940649 -6882010 0140800

1 4118244 -5526153 2698773

1 2933437 -7399146 1549771

6 4624190 0941320 2177607

1 4368254 1531038 1294284

1 5512323 0352820 1937448

6 4851210 1820877 3380898

6 3773990 2429103 4040747

6 6152533 2088069 3819965

6 3996730 3294430 5111978

1 2759935 2216453 3719449

6 6377454 2957529 4890274

1 6994393 1614423 3320951

6 5300368 3563499 5538454

1 3150750 3764204 5605161

1 7393864 3155924 5219257

1 5474026 4238740 6371728

1 -1002664 0183153 -0547004

6 -7567109 3621901 -0395010

6 -7664062 2236555 -0118633

6 -6576170 1392715 -0216543

6 -5345894 1940889 -0679313

6 -5208831 3268280 -1055179

6 -6319409 4161263 -0846314

1 -8613759 1837422 0225966

6 -2594241 5032836 -3268854

6 -1482643 4961515 -2394477

6 -1523863 4259339 -1204522

6 -2753610 3621334 -0869507

6 -3917320 3773990 -1604981

6 -3837390 4437680 -2878817

1 -0573584 5486208 -2672625

S141

6 -4793620 5128062 -5010577

6 -4924570 4495189 -3793434

1 -5634182 5148500 -5698128

1 -5862497 4018403 -3535476

6 -3574690 5745769 -5377565

6 -2498294 5696425 -4522639

1 -3489872 6247187 -6337048

1 -1551562 6153907 -4797136

6 -7321135 6383874 -0817830

6 -6230898 5569378 -1032304

1 -7224262 7456518 -0958226

1 -5287950 6008998 -1332765

6 -8561951 5841253 -0408339

6 -8677650 4487258 -0197319

1 -9413209 6496172 -0248340

1 -9617457 4056926 0138236

8 -2788808 2823686 0280247

8 -4266681 1072251 -0844520

15 -2921942 1212704 0068098

8 -1832029 0724613 -0930553

8 -3010335 0533879 1393524

1 -2405291 -1292761 1658065

6 -0339097 4245130 -0306791

6 0952828 4165666 -0846200

6 -0472279 4408801 1081478

6 2076028 4273327 -0025591

6 0655560 4501500 1895669

6 1939862 4445772 1351140

6 -6746167 -0042063 0156775

6 -6115096 -0581191 1287552

6 -7631550 -0845428 -0570845

6 -6387842 -1890745 1684076

6 -7882798 -2162828 -0176985

6 -7269567 -2692128 0955945

1 -5414978 0019737 1856086

1 -8125395 -0440700 -1448121

1 -7469441 -3711792 1263425

1 1084749 4007650 -1910525

1 -1455892 4483482 1526799

1 2813257 4525932 1987812

6 0488493 4634267 3385465

6 3446767 4291448 -0648485

9 4389844 3796393 0186369

9 1457945 5395538 3938996

9 -0698212 5180714 3721727

9 0548243 3425676 4009176

9 3496759 3580792 -1793103

9 3832057 5554939 -0956032

6 -5771419 -2438887 2943689

6 -8767565 -3029648 -1032392

9 -4614965 -1815017 3258944

9 -6596252 -2295108 4007790

9 -5501761 -3759807 2838092

9 -9814599 -2336986 -1535869

S142

9 -8090256 -3533313 -2091104

9 -9268360 -4079324 -0347655

6 -0989491 -2548350 2438960

7 -2048454 -2255437 1675275

6 -2710625 -3174314 0824749

6 -3428183 -2686188 -0276421

6 -2704867 -4554299 1080030

6 -4104866 -3559399 -1125296

1 -3460560 -1623103 -0478613

6 -3369470 -5430211 0226579

1 -2204171 -4957070 1952759

6 -4062597 -4929074 -0874801

1 -4660450 -3170153 -1970651

1 -3360002 -6494423 0432443

35 -4979128 -6133143 -2041882

1 -0662478 -3579389 2421641

6 -0553871 -1737092 3561019

6 0294690 -2346787 4512682

6 -0914482 -0384232 3737572

6 0750549 -1631307 5617187

1 0584555 -3385307 4380975

6 -0447024 0322856 4841113

1 -1550193 0118401 3016898

6 0380565 -0294322 5784713

1 1394648 -2116042 6344506

1 -0717459 1367357 4956335

1 0740741 0266271 6642043

45 5121460 -0816461 -1094834

8 5951208 1039050 -0736379

6 7031229 1364102 -1326320

8 7687987 0630649 -2133607

45 6975210 -1247957 -2556586

8 6179740 -3106024 -2925017

6 5087099 -3426615 -2352236

8 4425124 -2694699 -1550632

8 4106657 -0059515 -2714221

6 4684112 -0041280 -3847921

8 5860879 -0461037 -4093958

8 6251352 -1599658 0446865

6 7423560 -2032272 0194437

8 7995395 -2012588 -0941150

6 4519125 -4787031 -2676922

1 4092379 -4762867 -3685830

1 3739297 -5060519 -1965961

1 5315883 -5535174 -2674235

6 8188246 -2655490 1337807

1 7986098 -3732729 1349321

1 7865588 -2237682 2293142

1 9261989 -2513484 1201818

6 3890382 0495468 -5015312

1 4554087 0966243 -5743195

1 3135924 1205535 -4672497

1 3380388 -0338327 -5511334

6 7598726 2729295 -1019198

S143

1 8398008 2625945 -0276284

1 6825215 3382671 -0614921

1 8036524 3166853 -1919239

--------------------------------------------------------------------------

Type II TS re-si-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1

The smallest frequency is -3683634 cm(-1)

Hartree-Fock electronic energy HF=-84992856403

Zero-point correction= 1183991 (HartreeParticle)

Thermal correction to Energy= 1284281

Thermal correction to Enthalpy= 1285225

Thermal correction to Gibbs Free Energy= 1033659

Sum of electronic and zero-point Energies= -8498101650

Sum of electronic and thermal Energies= -8498001359

Sum of electronic and thermal Enthalpies= -8498000415

Sum of electronic and thermal Free Energies= -8498251981

Cartesian Coordinates

6 -1812336 -1117548 2779621

6 -0669249 -1473324 2004839

8 -0214340 -0697987 1109603

8 -0096092 -2650850 2286176

6 0926687 -3152916 1410093

1 0569225 -3170167 0378911

1 1834805 -2554279 1485652

1 1122172 -4165585 1759525

7 -2528433 -0005596 2240579

6 -3214731 -0058493 1066345

8 -3285594 -1051580 0345681

8 -3827067 1121286 0843782

1 -2620441 0859910 2752502

6 -2541405 -1967321 3735253

6 -3822728 -1552063 4177268

6 -2038198 -3168399 4295531

6 -4549063 -2281145 5114123

1 -4261775 -0651853 3762267

6 -2775289 -3894320 5230433

1 -1072957 -3540104 3987156

6 -4032167 -3460715 5654369

1 -5531295 -1926801 5416198

1 -2356654 -4815666 5628057

1 -4600210 -4032899 6382198

6 -4805518 1195449 -0234092

1 -4724760 2222042 -0595515

1 -4514387 0516474 -1032846

6 -6195954 0908673 0277648

6 -7014779 1951381 0731687

6 -6684672 -0406307 0314657

6 -8298272 1691561 1214324

1 -6643752 2973309 0702457

6 -7967142 -0666550 0800770

1 -6059471 -1221648 -0038209

S144

6 -8776531 0379821 1249783

1 -8924381 2510429 1558188

1 -8336074 -1688316 0824900

1 -9776558 0174466 1622179

1 0896923 -0653886 0558282

45 -2752270 -3417760 -3723340

8 -1866122 -4925790 -2645262

6 -1699424 -4767024 -1392303

8 -2028868 -3736493 -0721892

45 -2956472 -2168950 -1686084

8 -3860910 -0680861 -2785410

6 -3996061 -0826022 -4044317

8 -3639632 -1847144 -4712265

8 -0928379 -2535612 -4028224

6 -0518168 -1681660 -3174453

8 -1123671 -1345824 -2107598

8 -4596306 -4242785 -3330938

6 -5209644 -3903007 -2269011

8 -4786319 -3076278 -1397423

6 -4660574 0304963 -4791156

1 -4298593 1263959 -4414810

1 -4475273 0222432 -5862977

1 -5741261 0262550 -4614259

6 -6564314 -4520559 -2015287

1 -7331043 -3739843 -2058377

1 -6787692 -5289023 -2755965

1 -6591222 -4950601 -1010140

6 0785821 -0982506 -3470123

1 1299238 -0726815 -2541525

1 1419954 -1604426 -4104817

1 0565500 -0055087 -4011174

6 -1030024 -5894558 -0641764

1 -1256432 -5832771 0423773

1 -1355814 -6857189 -1042371

1 0055402 -5828644 -0775137

1 0848461 1444542 2876082

6 1490767 -2379691 6157380

6 0514485 -1524777 5654397

6 0841267 -0558782 4678676

6 2177840 -0460660 4234740

6 3146464 -1311068 4753544

6 2809022 -2276417 5708757

1 1224022 -3117073 6908443

1 -0504260 -1592496 6019290

1 2469554 0292257 3509623

1 4174823 -1205567 4429037

1 3577008 -2933858 6103982

6 -0196940 0362344 4260226

1 -1106537 0365306 4844723

7 0035163 1438693 3506436

6 -0748210 2614810 3472703

6 -1838992 2829018 4331457

6 -0361754 3627447 2582765

6 -2548054 4026344 4275088

S145

1 -2141957 2089686 5064146

6 -1059286 4830901 2541123

1 0492894 3467159 1933674

6 -2155711 5020242 3380748

1 -3391584 4183318 4937455

1 -0748719 5614849 1862399

35 -3130068 6662665 3312981

6 6194517 -0734531 -3090087

6 5996134 -1615713 -2000339

6 5368064 -1214492 -0838936

6 4929059 0137354 -0746606

6 5163365 1069119 -1745221

6 5767174 0627892 -2977432

1 6346970 -2640229 -2087878

6 5079183 4913083 -1757535

6 3677039 5096658 -1699988

6 2795543 4049158 -1493672

6 3363128 2742170 -1364340

6 4706660 2481107 -1587502

6 5614958 3586793 -1710397

1 3292737 6101654 -1842346

6 7858271 4521664 -1862789

6 7026770 3427917 -1758252

1 8934581 4378180 -1884615

1 7450129 2432452 -1692946

6 7324925 5830613 -1936839

6 5963304 6019591 -1885607

1 7993042 6682052 -2025602

1 5541454 7020108 -1930463

6 6482669 0989660 -5281072

6 5916697 1465582 -4118376

1 6576188 1648803 -6139243

1 5565535 2488852 -4079241

6 6935356 -0347279 -5373616

6 6788631 -1191340 -4298114

1 7383142 -0705458 -6295786

1 7112772 -2226893 -4357294

8 2519964 1673290 -1086232

8 4256556 0536464 0406429

15 2648563 0853166 0334160

8 2256590 1644703 1540536

8 1915114 -0468477 0036266

6 1328694 4303549 -1501763

6 0824433 5543972 -1077095

6 0411230 3364021 -2002800

6 -0535133 5842209 -1180094

6 -0949998 3659411 -2073058

6 -1438810 4901851 -1672983

6 5189111 -2207649 0256381

6 4471959 -3385410 0008435

6 5801965 -2040883 1504976

6 4368102 -4373298 0989126

6 5712238 -3044241 2472213

6 4994216 -4215084 2225029

S146

1 3977024 -3517884 -0947027

1 6361971 -1136383 1715277

1 4912506 -4980879 2987448

1 1494844 6282877 -0652404

1 0756960 2397284 -2341272

1 -2495391 5128732 -1734936

6 -1891941 2574409 -2528822

6 -1005286 7209940 -0764066

9 -2347501 7297932 -0698966

9 -3131124 3053044 -2802210

9 -1449959 1958081 -3650788

9 -2029290 1624625 -1584144

9 -0517012 7552614 0457052

9 -0581278 8166996 -1621962

6 3598646 -5634120 0698432

6 6457543 -2896183 3771632

9 2986460 -6115223 1804679

9 2637382 -5430137 -0234245

9 4395915 -6620125 0231568

9 7711210 -3394886 3693171

9 6576553 -1599528 4143289

9 5841537 -3548736 4785866

Optimized Cartesian Coordinates of Different Transition States interacting with imine

obtained at B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory --------------------------------------------------------------------------

Type-I Transition State interacting with imine (3)

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8519704 cm(-1))

Hartree-Fock electronic energy HF=-7363834631

Zero-point correction= 0968931 (HartreeParticle)

Thermal correction to Energy= 1046887

Thermal correction to Enthalpy= 1047831

Thermal correction to Gibbs Free Energy= 0839821

Sum of electronic and zero-point Energies= -7362865700

Sum of electronic and thermal Energies= -7362787744

Sum of electronic and thermal Enthalpies= -7362786800

Sum of electronic and thermal Free Energies= -7362994810

Cartesian Coordinates

6 2467319 -2349464 1376689

6 2586972 -2949930 0090319

8 3056582 -2355190 -0966306

8 2140292 -4175468 -0093120

6 2094812 -4697039 -1440095

1 1669782 -5694479 -1336146

1 3101668 -4749581 -1857740

1 1466319 -4072721 -2076828

7 3558527 -1455422 1679826

6 4892619 -1781740 1720887

8 5757877 -1028445 2140422

S147

8 5120025 -3020065 1221999

1 3357190 -0590334 2164133

6 1879121 -3132038 2517453

6 0594438 -3693170 2413255

6 2556305 -3252887 3739597

6 0021337 -4377640 3482066

1 0032494 -3590028 1490566

6 1979448 -3933744 4813008

1 3536321 -2803450 3858815

6 0712640 -4503905 4689365

1 -0974535 -4795822 3371473

1 2525265 -4015074 5749037

1 0263272 -5030304 5526549

6 6512592 -3419275 1101441

1 6505705 -4493889 1295651

1 7081258 -2907178 1879590

6 7056525 -3117815 -0273221

6 7475240 -1820197 -0600704

6 7131633 -4122177 -1245437

6 7948418 -1532344 -1880343

1 7420370 -1038789 0149361

6 7614138 -3838172 -2524358

1 6814223 -5132708 -0997877

6 8019222 -2541174 -2844365

1 8256057 -0519176 -2119578

1 7672420 -4627235 -3269005

1 8391235 -2317768 -3840402

1 3028258 -1331911 -0908875

6 -3319138 2809114 -0166805

6 -3344486 1424469 -0467734

6 -2208355 0750891 -0871017

6 -1007798 1499759 -1020799

6 -0929182 2866732 -0806522

6 -2098623 3546531 -0316541

1 -4282722 0882691 -0379972

6 1786304 5326197 -2032264

6 2885436 4839726 -1281602

6 2780293 3732407 -0463798

6 1502429 3110436 -0365276

6 0371145 3569630 -1019858

6 0511354 4679701 -1922955

1 3839673 5352727 -1362939

6 -0366565 6207979 -3606150

6 -0547887 5143438 -2750787

1 -1189325 6539344 -4232845

1 -1507655 4642570 -2711294

6 0881569 6869905 -3681635

6 1934367 6432917 -2912192

1 1007985 7712044 -4355345

1 2903958 6919857 -2974240

6 -3233109 5522090 0549050

6 -2091713 4913955 0074469

1 -3199655 6565468 0848841

1 -1170242 5479417 0008149

S148

6 -4444984 4800660 0659656

6 -4483299 3470709 0311470

1 -5336557 5294779 1033869

1 -5400246 2897014 0414753

8 1390239 1978525 0444008

8 0137726 0805935 -1412357

15 1301543 0532170 -0301626

8 2558937 0125341 -1006288

8 0760251 -0421137 0790832

1 1436382 -1328469 1021293

6 3960308 3190814 0258835

6 5179027 3019665 -0412406

6 3887204 2827889 1610549

6 6286858 2488482 0249552

6 4993698 2281769 2259848

6 6201064 2105566 1587968

6 -2248561 -0715273 -1112760

6 -2828081 -1559872 -0151829

6 -1751853 -1285579 -2291089

6 -2919161 -2931824 -0373408

6 -1851415 -2663263 -2508381

6 -2435047 -3495430 -1556463

1 -3196854 -1138635 0775522

1 -1295808 -0654491 -3045278

1 -2517339 -4560952 -1734481

1 5250917 3262277 -1466862

1 2958279 2954402 2153916

1 7043324 1649199 2090517

6 4835819 1857738 3695162

6 7593908 2352550 -0484437

9 7411904 2080930 -1797594

9 5968343 1372996 4225735

9 4429103 2891298 4469545

9 3876961 0898697 3820847

9 8324218 3489340 -0418705

9 8362360 1363323 0027519

6 -3485898 -3845859 0679370

6 -1304200 -3231143 -3789302

9 -4143962 -3171268 1648510

9 -4342996 -4743983 0151629

9 -2505536 -4558720 1288832

9 -1794993 -2580988 -4872749

9 0045204 -3105006 -3851856

9 -1589823 -4539408 -3937959

6 -7539457 -1279400 -5429883

6 -7928067 -0908668 -4143579

6 -6993666 -0883821 -3095705

6 -5659033 -1241358 -3358291

6 -5273149 -1614246 -4641194

6 -6212170 -1632680 -5679629

1 -8269168 -1294544 -6233983

1 -8961662 -0635515 -3944588

1 -4944485 -1224492 -2542876

1 -4242367 -1893674 -4835276

S149

1 -5907207 -1924157 -6680593

6 -7439045 -0491141 -1755371

1 -8511064 -0260745 -1662956

7 -6656121 -0432367 -0740629

6 -7154762 0002665 0500430

6 -8033758 1092326 0635993

6 -6703851 -0652330 1659442

6 -8468479 1503032 1895737

1 -8354266 1638734 -0245952

6 -7148691 -0258206 2917758

1 -6014977 -1484026 1556249

6 -8029547 0819046 3027895

1 -9138339 2349669 1996377

1 -6809312 -0777061 3807034

35 -8623549 1379779 4754357

--------------------------------------------------------------------------

Type-I Transition State interacting with imine (3)

re-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1

The smallest frequency is -5450690 cm(-1)

Hartree-Fock electronic energy HF=-73638279606

Zero-point correction= 0969242 (HartreeParticle)

Thermal correction to Energy= 1047465

Thermal correction to Enthalpy= 1048409

Thermal correction to Gibbs Free Energy= 0837856

Sum of electronic and zero-point Energies= -7362858718

Sum of electronic and thermal Energies= -7362780495

Sum of electronic and thermal Enthalpies= -7362779551

Sum of electronic and thermal Free Energies= -7362990105

Cartesian Coordinates

6 -0746482 -2699969 -0507037

6 -1844670 -3376390 0089993

8 -2495834 -2956280 1142047

8 -2293496 -4486586 -0455148

6 -3436182 -5142519 0129260

1 -3715702 -5911146 -0589463

1 -3150590 -5592503 1082411

1 -4255701 -4441738 0285177

7 0112974 -2096437 0477209

6 0681189 -2817998 1498636

8 0372875 -3947923 1824978

8 1612280 -2045213 2125897

1 0567003 -1224754 0245228

6 -0104459 -3287003 -1731300

6 -0874992 -3550175 -2878204

6 1275963 -3527351 -1790644

6 -0287552 -4062304 -4032244

1 -1944098 -3359531 -2861879

6 1864641 -4031773 -2951336

1 1897996 -3317634 -0927356

S150

6 1087607 -4305480 -4076511

1 -0904839 -4261946 -4903968

1 2935700 -4213678 -2970796

1 1546927 -4697294 -4979527

6 2345620 -2678814 3190334

1 2581192 -1859713 3877608

1 1699749 -3400703 3695066

6 3613278 -3344034 2699433

6 4370956 -2772294 1668695

6 4071264 -4516462 3310165

6 5566254 -3365385 1258990

1 4015429 -1870892 1181782

6 5271877 -5104676 2907617

1 3481291 -4976818 4099014

6 6022624 -4530532 1880428

1 6140722 -2915563 0453833

1 5612921 -6017669 3387677

1 6952732 -4991577 1560459

1 -1359264 -1347698 -0985719

6 -6712152 2860299 1302334

6 -6915243 1483599 1039580

6 -6004076 0727579 0326930

6 -4857707 1403545 -0183477

6 -4651482 2765473 -0058041

6 -5561150 3520923 0762439

1 -7819721 1014368 1415605

6 -2591071 5206066 -2198661

6 -1287796 4792359 -1832565

6 -1065758 3679374 -1047023

6 -2200924 2969948 -0556308

6 -3501716 3410525 -0757464

6 -3720544 4504725 -1668516

1 -0436097 5347563 -2215353

6 -5179268 5952380 -2979830

6 -5015653 4904252 -2100862

1 -6178249 6229837 -3303045

1 -5884164 4364226 -1744291

6 -4061202 6665301 -3472746

6 -2793523 6293796 -3090716

1 -4206542 7493050 -4160204

1 -1923053 6818364 -3475471

6 -6251411 5564591 1894847

6 -5354193 4886482 1098931

1 -6065779 6604573 2146486

1 -4469809 5394074 0733758

6 -7408255 4920270 2392753

6 -7629536 3594410 2102585

1 -8110105 5470314 3012215

1 -8503870 3080835 2493382

8 -1949688 1864133 0251845

8 -3899792 0655424 -0866915

15 -2497165 0368998 -0080480

8 -1617476 -0275654 -1190865

8 -2633952 -0386856 1200162

S151

1 -2384217 -1962678 1290066

6 0333455 3316073 -0685876

6 0896170 2072671 -1011118

6 1139107 4275356 -0061344

6 2236708 1818159 -0723001

6 2477399 4003782 0236319

6 3039376 2774571 -0094540

6 -6243592 -0720396 0096714

6 -6794437 -1509235 1119328

6 -5975517 -1326808 -1140525

6 -7089960 -2853856 0903211

6 -6258748 -2677251 -1344592

6 -6828275 -3448302 -0331735

1 -6973202 -1078020 2097069

1 -5549668 -0746938 -1948732

1 -7057473 -4494497 -0499666

1 0293039 1314217 -1497713

1 0716335 5239876 0199838

1 4076850 2556989 0134929

6 3285905 5052718 0952668

6 2869482 0523454 -1153585

9 3548082 0661657 -2316449

9 2929458 5150027 2258172

9 4609224 4788604 0921359

9 3100373 6276520 0412070

9 3758266 0071173 -0240522

9 1951800 -0452596 -1346620

6 -7717813 -3686512 1990911

6 -5873427 -3333340 -2644453

9 -7123727 -4897642 2085585

9 -7634081 -3093684 3198796

9 -9027653 -3912913 1743410

9 -6713484 -4338607 -2968342

9 -5855987 -2461832 -3670897

9 -4629203 -3875796 -2563312

6 5213521 0070870 4397350

6 4358086 0477214 5421306

6 3752772 1734844 5365572

6 4010828 2588794 4287551

6 4865846 2186213 3266724

6 5468155 0917033 3305708

1 5680360 -0910176 4433155

1 4166545 -0183556 6261849

1 3544874 3567746 4238615

1 5090605 2847664 2438263

6 6357577 0453166 2234794

1 6908419 -0474987 2444303

7 6479813 1060021 1110823

6 7424102 0589067 0180197

6 7060084 0507058 -1174830

6 8737158 0247144 0549065

6 7969703 0060522 -2128950

1 6050726 0769210 -1469835

6 9658308 -0182888 -0404992

S152

1 9046878 0352550 1584315

6 9265117 -0280413 -1737670

1 7677305 -0017031 -3169923

1 10672425 -0433739 -0115039

35 10522093 -0872922 -3050986

1 3085689 2052024 6162059

--------------------------------------------------------------------------

Type-II Transition State interacting with imine (3)

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8094517 cm(-1))

Hartree-Fock electronic energy HF=-84969880791

Zero-point correction= 1180395 (HartreeParticle)

Thermal correction to Energy= 1281932

Thermal correction to Enthalpy= 1282876

Thermal correction to Gibbs Free Energy= 1018333

Sum of electronic and zero-point Energies= -8495807684

Sum of electronic and thermal Energies= -8495706147

Sum of electronic and thermal Enthalpies= -8495705203

Sum of electronic and thermal Free Energies= -8495969746

Cartesian Coordinates

6 -0257892 -0788931 -0404725

6 0374672 -0980575 0857974

8 0123264 -0274162 1923884

8 1327235 -1879011 0969813

6 2061619 -1967125 2213445

1 2923986 -2592076 1988002

1 1432026 -2436333 2972127

1 2375650 -0980298 2550932

7 -1656180 -0441447 -0282594

6 -2600859 -1159201 0391713

8 -3800525 -0861135 0358962

8 -2071902 -2152006 1115836

1 -2054734 0232296 -0924939

6 0122274 -1664833 -1566485

6 1453754 -1708262 -2014296

6 -0839985 -2404882 -2270311

6 1818025 -2485885 -3110756

1 2214001 -1127351 -1501146

6 -0474693 -3176731 -3375094

1 -1880060 -2383813 -1962266

6 0853254 -3225236 -3798928

1 2855002 -2498531 -3431744

1 -1237093 -3740619 -3905958

1 1133355 -3824574 -4660481

6 -2965804 -2917563 1973208

1 -3426036 -3695474 1363557

1 -3758172 -2253091 2323357

6 -2161602 -3495723 3107347

6 -1473566 -2659291 3998873

6 -2120816 -4879089 3309194

S153

6 -0759758 -3200350 5067722

1 -1490485 -1584371 3845724

6 -1413595 -5423029 4384375

1 -2646264 -5534801 2619471

6 -0730418 -4584701 5264868

1 -0235172 -2541908 5754698

1 -1393249 -6499430 4528878

1 -0179045 -5004419 6101464

1 -0269510 0654684 1714978

45 -7494099 -3353239 -1261752

8 -7141486 -2513920 -3114179

6 -6132814 -1751955 -3256044

8 -5313757 -1414224 -2340884

45 -5624339 -2092581 -0414519

8 -6057852 -2882427 1461963

6 -7019051 -3710958 1577504

8 -7765672 -4127054 0637597

8 -6165496 -4879544 -1710990

6 -4941680 -4745101 -1406114

8 -4415676 -3726384 -0844443

8 -8714130 -1761854 -0770099

6 -8186402 -0705202 -0301927

8 -6945601 -0531362 -0063034

6 -7311182 -4223135 2970707

1 -7880391 -5152107 2923912

1 -7905457 -3472798 3503096

1 -6381077 -4366484 3524323

6 -9107038 0461927 -0026052

1 -8662725 1132650 0709529

1 -10077765 0098229 0315694

1 -9264392 1014392 -0958933

6 -4022677 -5908818 -1706309

1 -4047270 -6606298 -0861744

1 -2996614 -5562208 -1838472

1 -4369636 -6441447 -2593193

6 -5870838 -1187726 -4633788

1 -5831245 -0097977 -4569482

1 -6647044 -1500555 -5331994

1 -4893498 -1531337 -4985460

6 3487314 6129561 -1924390

6 4083632 4889344 -1588895

6 3474886 3994264 -0732021

6 2228914 4373829 -0156317

6 1615212 5593268 -0397953

6 2226622 6488361 -1343842

1 5044948 4637625 -2028271

6 -1202137 7308107 1618147

6 -2252016 6390902 1359511

6 -2051185 5237973 0627809

6 -0744932 5017426 0104519

6 0308498 5903079 0256364

6 0103475 7066011 1076497

1 -3239973 6603219 1758688

6 0908743 9063430 2216398

S154

6 1149154 7967263 1417288

1 1725185 9733650 2468763

1 2150830 7778958 1049581

6 -0388959 9321484 2717189

6 -1419097 8458312 2424720

1 -0564947 10192999 3340479

1 -2416627 8634909 2818006

6 2233916 8523324 -2685143

6 1615062 7699299 -1770990

1 1742979 9439363 -3000086

1 0642889 7968340 -1376864

6 3497976 8186149 -3223840

6 4107054 7010752 -2851964

1 3976212 8848907 -3938642

1 5068457 6728603 -3272850

8 -0519725 3831679 -0602216

8 1612770 3461091 0699053

15 0283779 2661827 0189683

8 -0437123 2117152 1386204

8 0673173 1647396 -0913071

1 0337365 0570102 -0705504

6 -3134792 4245971 0407670

6 -3940170 3816593 1472757

6 -3363709 3704197 -0862471

6 -4926390 2851398 1270675

6 -4343661 2730189 -1052852

6 -5126601 2282454 0009992

6 4093668 2670929 -0454387

6 4537170 1874566 -1522099

6 4257719 2191410 0851445

6 5131571 0636479 -1286717

6 4859826 0951631 1079591

6 5301113 0165618 0017073

1 4387290 2211557 -2540963

1 3906518 2779515 1690857

1 5755176 -0800997 0202863

1 -3774381 4212256 2468003

1 -2770789 4033510 -1706664

1 -5858248 1493562 -0131256

6 -4471676 2110123 -2417322

6 -5775566 2371473 2419635

9 -5535467 3064311 3555451

9 -5692323 1580626 -2633118

9 -4243386 3010139 -3401431

9 -3561035 1116535 -2591285

9 -7097767 2511197 2144033

9 -5569755 1068629 2691368

6 5571533 -0238469 -2430669

6 5057450 0478331 2494852

9 6906527 -0475737 -2388004

9 4966224 -1449701 -2380377

9 5300231 0304269 -3631006

9 6162060 1021725 3060839

9 4011442 0815236 3285721

S155

9 5198011 -0863788 2564201

6 8386885 -3380577 6037945

6 8959268 -3665122 4798826

6 8827280 -2764872 3729566

6 8108827 -1571857 3922144

6 7534682 -1291994 5156863

6 7673866 -2193635 6218599

1 8495729 -4082212 6859780

1 9513451 -4589635 4654311

1 8009833 -0882965 3091907

1 6976267 -0370525 5289774

1 7226385 -1970758 7183125

6 9437320 -3087427 2435206

1 9975764 -4046261 2390059

7 9340856 -2316970 1414683

6 9993298 -2640304 0214105

6 11248636 -3272224 0148207

6 9369696 -2256732 -0984742

6 11845801 -3541275 -1081760

1 11777873 -3522971 1062400

6 9951180 -2535717 -2217299

1 8418803 -1739246 -0937151

6 11187743 -3180585 -2256893

1 12818283 -4018598 -1127278

1 9452975 -2244264 -3134856

35 12006571 -3547602 -3944722

--------------------------------------------------------------------------

Type-II Transition State interacting with imine (3) re-(7-11)

Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5609312 cm(-1))

Hartree-Fock electronic energy HF=-849698241

Zero-point correction= 1182123 (HartreeParticle)

Thermal correction to Energy= 1283319

Thermal correction to Enthalpy= 1284263

Thermal correction to Gibbs Free Energy= 1024430

Sum of electronic and zero-point Energies= -8495800287

Sum of electronic and thermal Energies= -8495699091

Sum of electronic and thermal Enthalpies= -8495698147

Sum of electronic and thermal Free Energies= -8495957980

Cartesian Coordinates

6 0505257 -0382766 2396407

6 1660624 -1190624 2213135

8 2340569 -1288942 1106983

8 2134876 -1861004 3238406

6 3283339 -2714194 3039326

1 3553816 -3051573 4038947

1 2992576 -3547980 2398765

1 4102050 -2161401 2581302

7 -0377094 -0379881 1254289

6 -0889011 -1506515 0673502

S156

8 -0396405 -2631323 0784957

8 -1984328 -1191529 -0038487

1 -0962799 0437402 1149932

6 -0149047 -0344259 3747684

6 0596064 0027864 4881750

6 -1516873 -0609552 3911906

6 -0000431 0099221 6137598

1 1653490 0253257 4777367

6 -2114990 -0528633 5170890

1 -2127154 -0877303 3056222

6 -1361623 -0178520 6290331

1 0597938 0383291 6998998

1 -3174765 -0746163 5270221

1 -1827985 -0115617 7269335

6 -2871055 -2275043 -0450349

1 -3456290 -1815992 -1249949

1 -2280519 -3088142 -0864144

6 -3749981 -2730349 0687467

6 -4806618 -1923503 1134510

6 -3515747 -3962400 1312530

6 -5622274 -2343708 2184648

1 -4984279 -0961154 0662823

6 -4335626 -4383296 2362256

1 -2687251 -4580676 0977718

6 -5388729 -3577577 2798444

1 -6442254 -1712987 2516319

1 -4148397 -5340041 2841879

1 -6026516 -3908289 3613576

45 1611644 -5599270 -2412457

8 2921184 -6210807 -0947924

6 2851484 -5675194 0202027

8 2013434 -4788283 0569121

45 0626194 -4078996 -0821412

8 -0659446 -3483662 -2338155

6 -0570350 -4027808 -3487297

8 0260634 -4924965 -3825136

8 2923492 -4097227 -2950860

6 2826554 -2967975 -2370755

8 1985221 -2659854 -1467206

8 0240537 -7022500 -1790875

6 -0599561 -6719032 -0887404

8 -0697233 -5591601 -0300681

6 -1567654 -3583478 -4534509

1 -1107996 -3614760 -5523965

1 -2413237 -4280182 -4532799

1 -1938372 -2582050 -4311431

6 -1562931 -7798534 -0445665

1 -1252604 -8170736 0536214

1 -2567316 -7382108 -0339487

1 -1564186 -8624640 -1156960

6 3815935 -1899042 -2777282

1 3519956 -0932035 -2368463

1 4805245 -2173300 -2397551

1 3881916 -1852928 -3867051

S157

6 3886663 -6111859 1215866

1 4262833 -7104616 0966099

1 4723830 -5406170 1184640

1 3462769 -6105452 2221854

1 1035352 1057560 2143952

6 6150496 3988103 -1971712

6 6412384 2863454 -1150121

6 5548986 2476172 -0144928

6 4387518 3272521 0064958

6 4115155 4430824 -0638805

6 4983273 4784942 -1731066

1 7320858 2293054 -1322599

6 1881178 7436301 0242436

6 0611463 6828027 0092354

6 0469655 5473518 -0133762

6 1654141 4688919 -0258249

6 2922941 5252027 -0276769

6 3059858 6644388 0061377

1 -0278133 7443631 0191573

6 4408357 8602979 0595715

6 4321764 7269215 0262116

1 5383431 9054032 0754443

1 5225770 6680227 0165173

6 3241393 9389355 0742621

6 2004285 8813316 0572034

1 3325741 10440523 1001169

1 1098297 9400080 0698010

6 5573186 6158839 -3655219

6 4716841 5864623 -2616841

1 5342914 6983714 -4322986

1 3819577 6454884 -2477664

6 6745089 5395047 -3865345

6 7022933 4330198 -3040581

1 7414097 5643578 -4683606

1 7909857 3722981 -3200848

8 1488431 3326797 -0489559

8 3478566 2864251 1039113

15 2096227 2179972 0496261

8 1233279 2104045 1789966

8 2280254 0920706 -0282947

1 2126728 -0569892 0441004

6 -0893858 4906772 -0335984

6 -1411694 3873384 0461898

6 -1707816 5459222 -1330754

6 -2714898 3424638 0257798

6 -3010174 4991913 -1534933

6 -3524888 3973376 -0741608

6 5832645 1278642 0686800

6 6234441 0079843 0079467

6 5731134 1321745 2084930

6 6545919 -1037493 0852723

6 6048265 0201348 2852626

6 6472216 -0979987 2245021

1 6281692 0014867 -1001135

S158

1 5409949 2231389 2576958

1 6734242 -1842854 2846856

1 -0800629 3433254 1241588

1 -1316434 6251462 -1960650

1 -4531408 3601318 -0897109

6 -3825427 5597999 -2645623

6 -3311840 2352319 1127083

9 -4317076 2835554 1895323

9 -3284799 5325222 -3860172

9 -5094351 5137422 -2661661

9 -3880949 6943301 -2544269

9 -3833689 1348251 0391007

9 -2400183 1807804 1969300

6 6881911 -2354373 0205013

6 5842231 0235704 4344323

9 5851664 -3230483 0330682

9 7133705 -2229131 -1115213

9 7956927 -2935493 0776365

9 6706473 -0574724 4990993

9 5983270 1476926 4848701

9 4592440 -0185554 4668428

6 -5098814 -0518641 -4237809

6 -4192204 -0354920 -5284900

6 -3651495 0905730 -5547169

6 -4026649 2004772 -4766054

6 -4932975 1843124 -3723836

6 -5471023 0575994 -3440587

1 -5522657 -1498890 -4032359

1 -3911971 -1206651 -5897764

1 -3614331 2988533 -4966863

1 -5249451 2690865 -3128267

6 -6415924 0370238 -2337544

1 -6887541 -0623212 -2297069

7 -6676178 1266417 -1456814

6 -7661558 1008214 -0486647

6 -7424144 1416441 0837043

6 -8893029 0404993 -0797982

6 -8371222 1188599 1831795

1 -6483058 1895614 1080900

6 -9852943 0191325 0189827

1 -9113508 0134019 -1825937

6 -9581154 0576412 1500917

1 -8176730 1493763 2853785

1 -10804994 -0263877 -0058910

35 -10893768 0285602 2859729

1 -2945002 1034330 -6362140

Page 2: Supporting Information for Asymmetric Cooperative ......S6 Table S1.The Relative Enthalpies with respect to the Separated Reactants for the Stereodetermining Transition States ∆H1

S2

Table of Contents

Page

Numbers Content

S3-S4 Computational

Methods

S5 Scheme S1 Different transition states for enolization and for the generation of ylide intermediate

S5 Figure S1 Transition state for E-enol generation

S6 Table S1 The Relative Enthalpies of Stereodetermining Transition States for enol trapping

S6 Figure S2 Different possible diastereomeric products obtained via steroselective trapping of enol by imine

S6 Activation Strain Analysis

S6 Figure S3 Different fragments used in Distortion Analysis for stereocontrolling TS

S7 Table S2 Details of Relative Distortion Energies in the Stereocontrolling TS of type-I

S7-S9 Figure S4 Stereocontrolling transition states involving relay proton transfer by (R)-PPA in the N-H insertion reaction

S9-S10 Figure S5 Stereocontrolling transition states and a depiction of various interactions

S10 Figure S6 Stereocontrolling transition states involving trapping of enol by imine which involves relay proton transfer by (R)-PPA

S11 Table S3 Details of Relative Distortion Energies and Relative Interaction Energies in the Stereocontrolling TS

S11 Figure S7 Space-filling model and Overlaid geometries of the (R)-PPAs moiety from the diastereomeric stereocontrolling transition states

S12 Figure S8 Different diastereomeric transition states

S13 Table S4 Relative Gibbs free energies (in kcalmol) of the transition states with axial ligand coordination

S13-S14 Table S5 Computed energies enthalpies and Gibbs free energies of reactants transition states and intermediates S15 Table S6

S16-S158 Optimized Cartesian coordinates of reactants transition states and intermediates

S3

Computational Methods

All calculations were carried out using the Gaussian09 suite of quantum chemical programs1

Geometry optimizations of all the stationary points such as reactants intermediates and transition

states were performed in the gas phase by using B3LYP hybrid density functional theory2 The

LANL2DZ basis set consisting of an effective core potential (ECP) for 28 core electrons for

rhodium (Rh) and Poplersquos 6-31G basis set for the remaining elements were used3 All the

optimized stationary points were characterized by frequency calculations to authenticate the

nature of the transition states (TSs) as having one and only one imaginary frequency representing

the desired reaction coordinate All other minima were characterized by a Hessian index of zero

Intrinsic reaction coordinate (IRC) calculations were carried out to ascertain the true nature the

transition states4 The endpoint geometries obtained through the IRC calculation were subjected

to further geometry optimization using a more stringent criteria by lsquoopt = calcfcrsquo option to obtain

the reactant and product along the reaction coordinate

(1) Gaussian 09 Revision A02 and D01 Frisch M J Trucks G W Schlegel H B Scuseria G E Robb M A Cheeseman J R Scalmani G Barone V Mennucci B Petersson G A Nakatsuji H Caricato M Li X Hratchian H P Izmaylov A F Bloino J Zheng G Sonnenberg J L Hada M Ehara M Toyota K Fukuda R Hasegawa J Ishida M Nakajima T Honda Y Kitao O Nakai H Vreven T Montgomery Jr J A Peralta J E Ogliaro F Bearpark M Heyd J J Brothers E Kudin K N Staroverov V N Kobayashi R Normand J Raghavachari K Rendell A Burant J C Iyengar S S Tomasi J Cossi M Rega N Millam N J Klene M Knox J E Cross J B Bakken V Adamo C Jaramillo J Gomperts R Stratmann R E Yazyev O Austin A J Cammi R Pomelli C Ochterski J W Martin R L Morokuma K Zakrzewski V G Voth G A Salvador P Dannenberg J J Dapprich S Daniels A D Farkas Ouml Foresman J B Ortiz J V Cioslowski J Fox D J Gaussian Inc Wallingford CT 2009 (2) (a) Becke A D Phys Rev A 1988 38 3098 (b) Becke A D J Chem Phys 1993 98 5648 (c) Lee C Yang W Parr R G Phys Rev B 1998 37 785 (3) (a) Hay P J Wadt W R J Chem Phys 1985 82 299 (b) Hehre W J Ditchfield R Pople J A J Chem Phys 1972 56 2257 (c) Hariharan P C Pople J A Theor Chim Acta 1973 28 213 (4) (a) Gonzalez C Schlegel H B J Chem Phys 1989 90 2154 (b) Gonzalez C Schlegel H B J Phys Chem 1990 94 5523

S4

The effect of a solvent continuum in toluene was evaluated using the CramerminusTruhlar

continuum solvation model designated as SMD5 The single-point energies of all the stationary

points were calculated at the SMD(Toluene)M06LanL2DZ(Rh)6-31G

(CHNOFPBr)B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) level of theory The Gibbs

free energies and enthalpies for all stationary points in the condensed phase were obtained by

adding the zero-point vibrational energy (ZPVE) thermal and entropic corrections obtained from

the gas phase computations at 29815 K Most of the key stationary points were re-optimized in

the solvent phase at the B3LYP level of theory by using def2-TVZP basis set for rhodium and 6-

31G for rest of atoms6 The single-point energies of the key stationary points were calculated

at the SMD(Toluene)M06def2-TZVP(Rh)6-31G(CHNOFPBr)SMD(Toluene)B3LYPdef2-

TZVP(Rh)6-31G(CHNOFPBr) level of theory The energetic quantity employed for the

discussions in the text therefore is Gibbs free energies in the solvent

(5) Marenich A V Cramer C J Truhlar D G J Phys Chem B 2009 113 6378 (6) (a) Weigend F Ahlrichs R Phys Chem Chem Phys 2005 7 3297 (b) Weigend F Phys Chem Chem Phys 2006 8 1057

S5

Ph

CbzHN

O

OMe

H

(6-7)

NHCbz

MeO Ph

HO

(c) Ylide generation

Ph

OMe

O(6-9)

Rh2(OAc)47 (E)-enol

NH2

OBn

O

Ph O

NH2 OMe

Rh2(TFA)49 Ylide

BnO

O

-143153

OOMe

NH2CbzPh

(6-8)

Ph

MeO NH2Cbz

O

8 (E)-enolate

109Ph

CbzHN

P

O

O

O

OH

O

OMe

H

δ

δ

(6-7)

Ph

MeO NHCbz

HO

Rh2(OAc)47 (Z)-enol

-62

O

OMe

PhCbzH2N

(6-8)

NH2Cbz

MeO Ph

O

8 (Z)-enolate

(b) Enolate generation

106

(a) Enol generation

(i)

(ii)

δ

δ δ[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

Scheme S1 Different transition states for enolization (77 or 88) and for the generation of an ylide (9) The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ(Rh)6-31G level of theory are with respect to the separated reactants

Ph

CbzHN

O

OMe

HO

O

H

HO

OH

CO2H

((6-7))

δ

δ[(OAc)4Rh2]

-123

Figure S1 Transition state for E-enol (7) generation The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ (Rh)6-31G level of theory are with respect to the separated reactants are provided in parenthesis

S6

Table S1 The Relative Enthalpies with respect to the Separated Reactants for the Stereodetermining Transition States ∆H1298(gas) (in kcalmol) in the gas phase at the B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory and in the condensed phase ∆H2298(toluene) at the SMD(toluene)B3LYPdef2-TZVP(Rh)6-31G Level of Theory

Transition States Type-I TSs Type-II TSs Predicted diastereomer

∆H1298(gas) ∆H2298(Toluene) re-re-(7-10)

Dagger -413 -636 -498 RS si-si-(7-10)

Dagger -439 -585 -447 SR re-si-(7-10)

Dagger -460 -597 -464 RR si-re-(7-10)

Dagger -462 -600 -a SS aThe transition states in toluene solvent could not be located even after repeated attempts

(2R3S)

Ph NHAr1

Ph

CO2MeHNBnO

O

10

Ph NHAr1

Ph

CO2MeHNBnO

O

(2R3R)

Ph NHAr1

Ph

CO2MeHNBnO

O

Ph NHAr1

Ph

CO2MeHNBnO

O

(2S3S)(2S3R)

10 10 10

Ar1 = p-BrPh

Figure S2 Different possible enantio- and diastero-meric products obtained via steroselective trapping of enol (7) by imine (3) Activation Strain Analysis

This analysis is employed toward understanding the origin of the energy difference between the stereodetermining transition states In activation strain analysis the activation barrier (∆EDagger) is considered as comprising of destabilizing distortion in the reacting partners (∆EDagger

d) upon going from their respective ground state geometries to that in the transition states and the stabilizing interaction energy between these distorted fragments (∆EDagger

i) in the transition state geometry The distortion energies and the interaction energies are then compared to the lowest energy transition state to find the relative distortion and interaction energy The fragments used in our analysis are provided in Figure S3

O

OP

OH

O

R

R

R = 35-(CF3)2Ph

NAr1

Ph

Ar1 = p-BrPh

OH

Ph OMe

CbzHN

RhRh

O

CH3

O O

CH3

O O

OO

H3C

CH3O

(R)-PPA

Fragment-1 (f1)

Imine (3) Fragment-2 (f2)

(E)-enol (7) Fragment-3 (f3)

[Rh2(OAc)4]

Fragment-4 (f4) Figure S3 Different fragments used in Distortion Analysis for stereocontrolling TS

S7

Table S2 Computed Relative Distortion Energies in each Fragment and Total Relative Distortion Energies (∆∆EDagger

d) in the Type-I Imine trapping Stereocontrolling TS at the SMD(Toluene)M06LanL2DZ(Rh)6-31G(HCNOFPBr) Level of Theory as compared to that of Type-II TSs All Energies are in kcalmolab

Type-II Transition

States ∆∆EDagger

d (f1) ∆∆EDaggerd (f2) ∆∆EDagger

d (f3) ∆∆EDagger

d [∆∆EDagger (f1)+ ∆∆EDagger (f2)+ ∆∆EDagger (f3)]

re-re-(7-10)Dagger 172 09 428 609

si-si-(7-10)Dagger 23 08 -55 -24 re-si-(7-10)Dagger -27 -11 106 68 si-re-(7-10)Dagger 11 07 -33 -15 a f1 f2 and f3 are respectively (R)-PPA Imine (3) and Enol (7) b10 10 10 and 10 are different diastereomeric αβ-diamio esters as shown in Figure S2

si-(7-11)Dagger re-(7-11)

Dagger

(a) N-H insertion Type-I

113

153 101

159

101 154

112160

(-162) (-134)

(b) N-H insertion Type-I with imine (3)

S8

102

149

115153

254

252

101 155

112159

264

250

260

(-86) (-69)

(c) N-H insertion Type-II

115151

103151

112 162

100155

(-186) (-116)

(d) N-H insertion Type-II with imine (3)

S9

114150

102151 265

244

112 166

100155

249

249

260

H C N O F P Br Rh

(-102) (-51)

Figure S4 Stereocontrolling transition states involving relay proton transfer by (R)-PPA in the N-H insertion (two-component) reaction The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ (Rh)6-31G level of theory are with respect to the separated reactants are provided in parentheses Only select hydrogen and carbon atoms are shown for improved clarity

re-re-(7-10)Dagger si-si-(7-10)Dagger

Transition

States a b c d e f g h i j k l

re-re-(7-10)Dagger 278 238 254 245 238 236 281 264 278 255 - -

si-si-(7-10)Dagger 300 290 220 - 255 240 - 272 - 250 279 261

Figure S5 Optimized geometries of the stereocontrolling C-C bond formation and relay proton transfer in the imine trapping (three-component) reaction Distances are in Aring Only select hydrogen and fluorine atoms are shown for improved clarity

S10

OBn

CF3

F3C

CF3

F3C

180121

103118

254

[(OAc)4Rh2]

OBn

CF3F3C

CF3

F3C

129189

112

103

258

[(OAc)4Rh2]

re-re-(7-10)Dagger si-si-(7-10)Dagger

F3C

CF3

OBn

109

189133

103

235

CF3F3C

[(OAc)4Rh2]

F3CCF3

OBn

130

176112

103

266

CF3F3C

[(OAc)4Rh2]

H C N O P Br

re-si-(7-10)Dagger si-re-(7-10)Dagger

Figure S6 Stereocontrolling transition states involving trapping of enol by activated imine (which also involves a relay proton transfer by (R)-PPA) Only select hydrogen and carbon atoms are shown for improved clarity

S11

Table S3 Computed Relative Distortion Energies in each Fragment Total Relative Distortion Energies (∆∆EDagger

d) and Relative Interaction Energies (∆∆EDaggeri) in the Stereocontrolling TS at the

SMD(Toluene)M06LanL2DZ(Rh)6-31G(HCNOFPBr) Level of Theory All Energies are in kcalmolab

Transition States ∆∆EDagger

d (f1)

∆∆EDaggerd

(f2) ∆∆EDagger

d (f3)

∆∆EDaggerd

(f4)

∆∆EDagger d

[∆∆EDagger (f1)+ ∆∆EDagger (f2)+ ∆∆EDagger (f3)+ ∆∆EDagger

(f4)]

∆∆EDagger i

∆∆EDagger [∆∆EDagger

d

+ ∆∆EDagger

i]

Type-II Transition states re-re-(7-10)

Dagger 00 00 00 00 00 00 00 si-si-(7-10)Dagger 71 -18 219 -04 268 -207 61 re-si-(7-10)Dagger 130 22 37 00 189 -127 62 si-re-(7-10)Dagger 00 -33 228 -08 187 -150 37

a f1 f2 f3 and f4 are respectively (R)-PPA Imine (3) Enol (7) and [Rh2(OAc)4] b10 10 10 and 10 are different diastereomeric αβ-diamio esters as shown in Figure S2

(a) Space-filling models

re-re-(7-10)Dagger si-si-(7-10)Dagger

(b) Overlaid Images

Figure S7 Optimized geometry of (a) Space-filling models of Type-II stereodetermining TSs The blue ellipsoid region shows the distortion in (R)-PPA catalysts in si-si-(7-10)

Dagger TS (b) Overlaid images of the optimized geometries of (R)-PPAs as seen in the stereocontrolling transition states si-si-(7-10)

Dagger in green and re-re-(7-10)Dagger in red respectively

S12

re-re-(7-10)

Dagger si-si-(7-10)Dagger

re-si-(7-10)Dagger si-re-(7-10)

Dagger Figure S8 Different modes of stereocontrolling C-C bond formation transition states for the imine trapping pathway wherein dirhodium-bound enol reacts with the imine (activated by the phosphoric acid (R)-PPA) The approach of imine to the si-face of the enol makes the enol more distorted as compared to the re-face approach This is evident from the dihedral angle ω3 in respective diastereomeric transition states

S13

Table S4 The Relative Gibbs Free Energies (in kcalmol) of the Transition States Obtained at the SMD(Toluene)M06B3LYP LANL2DZ (Rh)6-31G level of theory with Axial Ligands (Chiral Broslashnsted Acid (R)-PPA and Tartaric Acid (TA))

Transition States ∆Grel

TA(6-7)Dagger -169

(R)-PPA(6-7)Dagger -173

TA((6-7))Dagger -139

(6-7)DaggerTA -100

TA(6-8)Dagger 31

(R)-PPA(6-8)Dagger 16

(R)-PPA(6-8)Dagger 06

TA(6-9)Dagger 82

Type-II Transition States with axial ligand re-(7-11)

DaggerTA -186

si-(7-11)DaggerTA -238

re-re-(7-10)DaggerTA -279

si-si-(7-10)DaggerTA -244

re-si-(7-10)Dagger TA -208

si-re-(7-10)DaggerTA -254

Table S5 The Total Electronic Energy (E0(gas) in au) and Gibbs Free Energy (G298(gas) in au) of Different Stationary Points Obtained at the B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory The Gibbs Free Energy of Different Stationary Points in the Condensed Phase (G298(in solvent) in au) are Obtained at the SMD(Toluene)M06LanL2DZ(Rh)6-31GB3LYPLanL2DZ(Rh)6-31G Level of Theory by Including Thermal and Entropic Corrections as Obtained from the Gas Phase Geometries

Stationary Points E0(gas) H298(gas) G298(gas) G298(in solvent) 1 -6076821244 -607511097 -607563177 -6071734882 2 -5154969217 -51532498 -51537418 -5150469541 3 -3127559309 -312735274 -3127407455 -3126830863

(R)-PPA -3222550671 -3222042658 -3222169558 -3220717269 [Rh2(OAc)4] -1133129934 -113289662 -113297512 -1132440516

TA -6073874288 -607260454 -607308186 -6070359961 N2 -1095207184 -109511813 -109533567 -1094622564 4 -174081914 -1740413039 -1740521573 -1739611371

(4-5)Dagger -1740801225 -1740397663 -1740503767 -1739593947

5 -1631308393 -1630914213 -1631017171 -163016901 (5-6)

Dagger -2146816951 -2146249476 -2146377523 -2145209682

6 -2146836965 -2146266687 -214639297 -2145226085 (6-7)

Dagger -2146830426 -214626472 -2146391306 -214522163

7 -2146854637 -2146284629 -2146410986 -2145242451 TA(6-7)

Dagger -2754241369 -2753546728 -2753704493 -2752261766

(R)-PPA(6-7)Dagger -536941607 -5368340504 -5368566597 -5365943577

((6-7))Dagger -2754241549 -2753549302 -2753696531 -27522543

TA((6-7))Dagger -3361654355 -3360832184 -3361010043 -3359292936

(6-7)Dagger -5369394529 -5368319532 -5368542021 -5365925856

(6-7)DaggerTA -5976811387 -5975607291 -5975859487 -5972968032

S14

7 -1013692892 -1013358545 -1013432926 -1012782428 7 -101370318 -1013368868 -1013442633 -1012789439

(6-8)Dagger -2146797391 -2146228739 -2146354732 -2145181305

TA(6-8)Dagger -275421771 -275352021 -2753675945 -2752229646

(R)-PPA(6-8)Dagger -5369389727 -5368311445 -5368538195 -5365913392

TA(6-8)Dagger -2754220266 -2753522515 -2753678193 -2752230746

(6-8)Dagger -2146800589 -214623158 -2146357533 -2145181785

(R)-PPA(6-8)Dagger -5369394648 -5368316109 -536854272 -5365914856

(6-9)Dagger -214678881 -2146220341 -2146349162 -2145174259

TA(6-9)Dagger -2754207853 -2753510541 -2753668363 -275222159

Type-I Transition States re-(7-11)

Dagger -4236260556 -4235421074 -4235595474 -4233496921

si-(7-11)Dagger -4236268311 -4235429131 -4235599926 -4233501417

re-re-(7-10)Dagger -7363837097 -7362785574 -7362994046 -7360328895

si-si-(7-10)Dagger -7363839186 -7362789665 -7362994029 -7360331463

re-si-(7-10)Dagger -7363842996 -7362792982 -7362996147 -7360331564

si-re-(7-10)Dagger -73638428 -7362793339 -7362997825 -7360336523

Type-II Transition States re-(7-11)

Dagger -536941297 -5368337704 -5368563558 -5365934489

si-(7-11)Dagger -5369423978 -536834982 -5368575349 -5365945761

re-re-(7-10)Dagger -8497002758 -8495717604 -8495972224 -8492781316

si-si-(7-10)Dagger -8496994535 -8495709447 -8495965862 -8492773514

re-si-(7-10)Dagger -8496997074 -8495711378 -8495965664 -849277028

si-re-(7-10)Dagger -8496997164 -8495711914 -8495968151 -8492776736

Type-II Transition States with Axial Ligand of Tartaric acid (TA) re-(7-11)

DaggerTA -5976830013 -5975626034 -5975883839 -5972981759

si-(7-11)DaggerTA -59768408 -5975637823 -5975892906 -5972990004

re-re-(7-10)DaggerTA -9104424645 -9103006363 -9103291077 -9099827333

si-si-(7-10)DaggerTA -9104411831 -9102998007 -9103286739 -9099821861

re-si-(7-10)DaggerTA -9104415671 -9103000229 -9103283014 -9099815978

si-re-(7-10)DaggerTA -9104413946 -9103000078 -9103288146 -9099823445

N-H Insertion Transition States interacting with imine (3) Type-I Transition States

re-(7-11)Dagger -7363827961

-7362779551

-7362990105 -7360317418

si-(7-11)Dagger -7363834631 -73627868 -736299481 -7360320086

Type-II Transition States

re-(7-11)Dagger -849698241 -8495698147 -849595798 -8492755027

si-(7-11)Dagger -8496988079 -8495705203 -8495969746 -8492763081

S15

Table S6 The Total Electronic Energy (E0(Toluene)) and Gibbs Free Energy (G298(in Toluene)) of Different Stationary Points Obtained at the SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory The Gibbs Free Energies in the Condensed Phase (G298(in solvent) in au) at the SMD(Toluene)M06def2-TZVP(Rh)6-31Glevel indicated as G(in

Toluene) is obtained by incorporating thermal and entropic corrections from the SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory

Stationary Points E0(Toluene) H298(Toluene) B3LYP

G298(Toluene)

M06 G298(in Toluene)

a

1 -6076894789 -607518421 -607569728 -607172706 2 -515509185 -515337151 -515384864 -5150454434 3 -3127576649 -3127370121 -3127425251 -3126831236

(R)-PPA -3222579845 -3222072254 -3222195929 -322071412

[Rh2(OAc)4] -113536814 -1135134801 -1135206882 -1134624351 N2 -1095151359 -109506225 -109527978 -109462251 4 -1743059278 -1742653165 -1742758552 -1741796807

(4-5)Dagger -1743042549 -1742638893 -1742742191 -1741782383

5 -1633557089 -1633162642 -1633261481 -1632357539 (5-6)

Dagger -2149069992 -2148502142 -2148626254 -2147395728

6 -2149088431 -2148518122 -2148642272 -2147412941 (6-7)

Dagger -214908378 -2148517698 -2148642439 -2147410052

(6-9)Dagger -2149047189 -2148478414 -2148602541 -2147357632

Type-II Transition States

re-(7-11)Dagger -5371689262 -5370614222 -5370835231 -5368119545

si-(7-11)Dagger -5371699453 -5370625438 -5370845689 -5368131177

re-re-(7-10)Dagger -8499291228 -8498005854 -8498256866 -8494966678

si-si-(7-10)Dagger -8499284276 -8497997719 -8498248849 -8494956077

re-si-(7-10)Dagger -849928564 -8498000415 -8498251981 -8494957268

S16

Optimized Cartesian Coordinates of Different Stationary Points obtained at B3LYP

LanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory -----------------------------------------------------------------------------

1 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-6076821244

Zero-point correction= 0158314 (HartreeParticle)

Thermal correction to Energy= 0170083

Thermal correction to Enthalpy= 0171028

Thermal correction to Gibbs Free Energy= 0118948

Sum of electronic and zero-point Energies= -607523810

Sum of electronic and thermal Energies= -607512041

Sum of electronic and thermal Enthalpies= -607511097

Sum of electronic and thermal Free Energies= -607563177

Cartesian Coordinates

6 -0500399 0402304 -0000062

6 -1621137 -0550197 -0000123

8 -1517469 -1762345 -0000050

8 -2815542 0094842 -0000019

7 -0848465 1673621 -0000037

7 -1119180 2779186 -0000017

6 0942950 0078890 -0000015

6 1386492 -1256233 -0000015

6 1904881 1106962 0000032

6 2751709 -1540050 0000031

1 0660044 -2057333 -0000052

6 3264980 0810382 0000077

1 1596295 2148345 0000033

6 3699154 -0516313 0000077

1 3072778 -2577968 0000030

1 3986253 1622613 0000113

1 4760204 -0747026 0000113

6 -3970207 -0759338 0000068

1 -3980007 -1394704 0889058

1 -4828255 -0087443 0000238

1 -3980247 -1394552 -0889030

-----------------------------------------------------------------------------

2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-5154969217

Zero-point correction= 0160906 (HartreeParticle)

Thermal correction to Energy= 0170997

Thermal correction to Enthalpy= 0171941

Thermal correction to Gibbs Free Energy= 0122742

Sum of electronic and zero-point Energies= -515336016

Sum of electronic and thermal Energies= -515325925

Sum of electronic and thermal Enthalpies= -515324980

Sum of electronic and thermal Free Energies= -515374180

Cartesian Coordinates

S17

6 2779046 0017639 -0018352

8 3232972 -0817970 0739004

7 3503034 0999305 -0637469

1 4504117 0893656 -0620218

1 3085653 1509220 -1399700

8 1464526 0134088 -0351143

6 0587117 -0826108 0273559

1 0729241 -1805226 -0196312

1 0875377 -0925222 1325170

6 -0836004 -0352987 0122504

6 -1193583 0960118 0457826

6 -1829425 -1234285 -0315982

6 -2518627 1379967 0355629

1 -0425230 1652886 0788129

6 -3159522 -0818384 -0409833

1 -1561477 -2252590 -0587053

6 -3506801 0490448 -0075619

1 -2782429 2401460 0615078

1 -3920068 -1514747 -0751460

1 -4539610 0818041 -0152634

-----------------------------------------------------------------------------

3 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-31275593085

Zero-point correction= 0193215 (HartreeParticle)

Thermal correction to Energy= 0205624

Thermal correction to Enthalpy= 0206568

Thermal correction to Gibbs Free Energy= 0151854

Sum of electronic and zero-point Energies= -3127366094

Sum of electronic and thermal Energies= -3127353685

Sum of electronic and thermal Enthalpies= -3127352740

Sum of electronic and thermal Free Energies= -3127407455

Cartesian Coordinates

6 -5762128 -1152861 -0363427

6 -4374978 -1279791 -0424611

6 -3544434 -0200861 -0083420

6 -4127819 1013170 0321350

6 -5511304 1137988 0379833

6 -6332176 0056235 0038644

1 -6396231 -1993588 -0628988

1 -3927532 -2219899 -0738599

1 -3475131 1839675 0581846

1 -5956582 2078181 0692314

1 -7412592 0157998 0086730

6 -2088210 -0363335 -0156843

1 -1737220 -1353505 -0485391

7 -1270796 0583073 0124824

6 0113654 0353348 0094332

6 0713908 -0841988 0529315

6 0940269 1400514 -0347223

6 2098311 -0997444 0493655

S18

1 0097789 -1640747 0930545

6 2321987 1246863 -0402572

1 0475595 2330672 -0657818

6 2892294 0044339 0017359

1 2556855 -1916625 0840465

1 2952262 2053949 -0758449

35 4790918 -0168991 -0037565

-----------------------------------------------------------------------------

(R)-PPA -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-3222550671

Zero-point correction= 0463984 (HartreeParticle)

Thermal correction to Energy= 0507069

Thermal correction to Enthalpy= 0508013

Thermal correction to Gibbs Free Energy= 0381113

Sum of electronic and zero-point Energies= -3222086687

Sum of electronic and thermal Energies= -3222043602

Sum of electronic and thermal Enthalpies= -3222042658

Sum of electronic and thermal Free Energies= -3222169558

Cartesian Coordinates

6 2204140 3457862 -1409347

6 3143302 2434965 -1131492

6 2807422 1305188 -0411217

6 1475431 1221244 0085217

6 0528101 2216814 -0080687

6 0869919 3352143 -0896895

1 4158320 2547706 -1501549

6 -2723936 2928085 1859198

6 -3488296 1814993 1431621

6 -2949276 0805100 0658421

6 -1590676 0946063 0254152

6 -0824669 2067487 0532736

6 -1367727 3061625 1418669

1 -4520957 1735365 1759096

6 -1165592 5078425 2770098

6 -0606337 4156133 1913263

1 -0561453 5900267 3142833

1 0432106 4254383 1620544

6 -2515831 4961952 3176880

6 -3275333 3905428 2731804

1 -2943912 5699767 3848660

1 -4308101 3793192 3050530

6 0307135 5424921 -2048210

6 -0066339 4359222 -1259080

1 -0428921 6176748 -2317024

1 -1090637 4278930 -0917105

6 1635865 5547239 -2517998

6 2561674 4579675 -2206039

1 1916729 6396556 -3133333

1 3581224 4649768 -2575495

8 -1038270 -0067159 -0537085

8 1123260 0070393 0795324

S19

15 0114832 -1003749 0114884

8 -0285513 -2055529 1067292

8 0819237 -1501823 -1237749

1 1020689 -2447329 -1180950

6 -3806018 -0335097 0225852

6 -3453771 -1672562 0455988

6 -5032617 -0059511 -0395522

6 -4313198 -2701264 0064767

6 -5886263 -1094024 -0779848

6 -5530704 -2423149 -0555105

6 3811452 0232848 -0181274

6 4631609 -0186853 -1238254

6 4004940 -0342297 1085049

6 5627319 -1142916 -1033070

6 5001243 -1297418 1282769

6 5820836 -1702988 0228363

1 4489101 0231226 -2228396

1 3390723 -0033370 1921411

1 6605182 -2432700 0391346

1 -2522151 -1917929 0954943

1 -5319757 0969343 -0584879

1 -6195658 -3226380 -0846461

6 -7170227 -0762738 -1494056

6 -3886370 -4129227 0294523

9 -3375744 -4303535 1529978

9 -8071935 -1762605 -1402040

9 -7744637 0353895 -0991879

9 -6960922 -0534896 -2810620

9 -4916191 -4992558 0152142

9 -2929374 -4502811 -0585480

6 6460219 -1617890 -2195624

6 5177464 -1935157 2638016

9 6590728 -0662613 -3141757

9 7700441 -1980790 -1805612

9 5903014 -2694329 -2795496

9 6477477 -2202065 2892593

9 4719773 -1144732 3630694

9 4511363 -3107660 2719508

-----------------------------------------------------------------------------

TA (Tartaric Acid) -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-6073874288

Zero-point correction= 0115860 (HartreeParticle)

Thermal correction to Energy= 0126031

Thermal correction to Enthalpy= 0126975

Thermal correction to Gibbs Free Energy= 0079243

Sum of electronic and zero-point Energies= -607271569

Sum of electronic and thermal Energies= -607261398

Sum of electronic and thermal Enthalpies= -607260454

Sum of electronic and thermal Free Energies= -607308186

Cartesian Coordinates

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S20

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-----------------------------------------------------------------------------

[Rh2(OAc)4] -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-11331299337

Zero-point correction= 0210586 (HartreeParticle)

Thermal correction to Energy= 0232369

Thermal correction to Enthalpy= 0233313

Thermal correction to Gibbs Free Energy= 0154814

Sum of electronic and zero-point Energies= -1132919348

Sum of electronic and thermal Energies= -1132897564

Sum of electronic and thermal Enthalpies= -1132896620

Sum of electronic and thermal Free Energies= -1132975120

Cartesian Coordinates

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S21

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-----------------------------------------------------------------------------

N2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-1095207184

Zero-point correction= 0005600 (HartreeParticle)

Thermal correction to Energy= 0007961

Thermal correction to Enthalpy= 0008905

Thermal correction to Gibbs Free Energy= -0012849

Sum of electronic and zero-point Energies= -109515118

Sum of electronic and thermal Energies= -109512758

Sum of electronic and thermal Enthalpies= -109511813

Sum of electronic and thermal Free Energies= -109533567

Cartesian Coordinates

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-----------------------------------------------------------------------------

4 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-17408191398

Zero-point correction= 0369815 (HartreeParticle)

Thermal correction to Energy= 0405156

Thermal correction to Enthalpy= 0406101

Thermal correction to Gibbs Free Energy= 0297567

Sum of electronic and zero-point Energies= -1740449324

Sum of electronic and thermal Energies= -1740413983

Sum of electronic and thermal Enthalpies= -1740413039

Sum of electronic and thermal Free Energies= -1740521573

Cartesian Coordinates

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S22

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-----------------------------------------------------------------------------

(4-5)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-3985785 cm-1)

Electronic energy=-1740801225

Zero-point correction= 0367371 (HartreeParticle)

Thermal correction to Energy= 0402618

Thermal correction to Enthalpy= 0403562

Thermal correction to Gibbs Free Energy= 0297458

Sum of electronic and zero-point Energies= -1740433854

Sum of electronic and thermal Energies= -1740398607

Sum of electronic and thermal Enthalpies= -1740397663

Sum of electronic and thermal Free Energies= -1740503767

Cartesian Coordinates

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S23

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-----------------------------------------------------------------------------

5 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-16313083925

Zero-point correction= 0360004 (HartreeParticle)

S24

Thermal correction to Energy= 0393235

Thermal correction to Enthalpy= 0394180

Thermal correction to Gibbs Free Energy= 0291221

Sum of electronic and zero-point Energies= -1630948388

Sum of electronic and thermal Energies= -1630915157

Sum of electronic and thermal Enthalpies= -1630914213

Sum of electronic and thermal Free Energies= -1631017171

Cartesian Coordinates

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S25

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-----------------------------------------------------------------------------

(5-6)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1480310 cm-1)

Electronic energy=-21468169509

Zero-point correction= 0522932 (HartreeParticle)

Thermal correction to Energy= 0566531

Thermal correction to Enthalpy= 0567475

Thermal correction to Gibbs Free Energy= 0439427

Sum of electronic and zero-point Energies= -2146294019

Sum of electronic and thermal Energies= -2146250420

Sum of electronic and thermal Enthalpies= -2146249476

Sum of electronic and thermal Free Energies= -2146377523

Cartesian Coordinates

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S26

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-----------------------------------------------------------------------------

6 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-21468369648

Zero-point correction= 0526055 (HartreeParticle)

Thermal correction to Energy= 0569334

Thermal correction to Enthalpy= 0570278

Thermal correction to Gibbs Free Energy= 0443995

Sum of electronic and zero-point Energies= -2146310910

Sum of electronic and thermal Energies= -2146267631

Sum of electronic and thermal Enthalpies= -2146266687

Sum of electronic and thermal Free Energies= -2146392970

Cartesian Coordinates

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S27

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S28

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1 3294703 2309539 3920719

-----------------------------------------------------------------------------

(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-9958299 cm-1)

Electronic energy=-21468304255

Zero-point correction= 0521830 (HartreeParticle)

Thermal correction to Energy= 0564762

Thermal correction to Enthalpy= 0565706

Thermal correction to Gibbs Free Energy= 0439119

Sum of electronic and zero-point Energies= -2146308596

Sum of electronic and thermal Energies= -2146265664

Sum of electronic and thermal Enthalpies= -2146264720

Sum of electronic and thermal Free Energies= -2146391306

Cartesian Coordinates

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S29

1 -2226386 0975182 1293394

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1 -8111858 -3222475 0894442

-----------------------------------------------------------------------------

TA(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8724055 cm-1)

Electronic energy=-27542413691

Zero-point correction= 0638723 (HartreeParticle)

Thermal correction to Energy= 0693697

Thermal correction to Enthalpy= 0694641

Thermal correction to Gibbs Free Energy= 0536876

Sum of electronic and zero-point Energies= -2753602646

Sum of electronic and thermal Energies= -2753547672

Sum of electronic and thermal Enthalpies= -2753546728

Sum of electronic and thermal Free Energies= -2753704493

Cartesian Coordinates

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S30

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S31

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1 -5622201 0124042 1078517

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1 -6390487 2728914 -1259716

8 -5770605 3313189 0649455

1 -5209735 4003114 0270773

6 -4595368 1691215 -0678029

8 -4344104 0499611 -0525388

8 -3732503 2597804 -1112756

1 -2827940 2199112 -1234928

6 -8246782 1951351 0576773

8 -8900317 2564828 -0232961

8 -8606715 1802617 1857165

1 -7902706 1282548 2291008

-----------------------------------------------------------------------------

(R)-PPA(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-9881507 cm-1)

Electronic energy=-53694160703

Zero-point correction= 0987729 (HartreeParticle)

Thermal correction to Energy= 1074622

Thermal correction to Enthalpy= 1075566

Thermal correction to Gibbs Free Energy= 0849473

Sum of electronic and zero-point Energies= -5368428341

Sum of electronic and thermal Energies= -5368341448

Sum of electronic and thermal Enthalpies= -5368340504

Sum of electronic and thermal Free Energies= -5368566597

Cartesian Coordinates

7 -5437876 0221282 1404694

6 -6837565 0600838 1396054

8 -6955342 1768972 0756348

6 -5097648 -1236043 1301056

8 -7703107 -0036104 1937393

1 -4889335 0794843 0751515

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8 -3527731 0573026 -0601330

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8 -2382095 0387077 2075436

8 -0307486 0734645 1267327

8 0086230 -2130538 0826768

8 -1470081 0970379 -1463358

8 -3093688 -2361355 -0961388

S32

8 -1065885 -1892083 -1868601

6 -2178080 -2504869 -1835113

6 -2704776 1206455 -1356564

6 -1239590 0916932 2132060

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1 -7689223 -4086298 -2477003

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6 -4214260 -3093647 4371749

1 -4189904 -4177716 4476536

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1 -3212497 -2675780 4486793

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6 -8301992 2346931 0685423

1 -8134969 3419431 0797039

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6 -8964911 2025122 -0626992

6 -8927261 2945403 -1681745

6 -9616927 0797212 -0811495

6 -9532063 2648039 -2903563

1 -8425499 3900140 -1543687

6 -10217249 0498064 -2034224

1 -9644057 0078458 0001925

6 -10176945 1422643 -3080938

1 -9500430 3370699 -3713731

1 -10719184 -0455523 -2168331

1 -10649123 1189542 -4031025

6 -0134902 -3838406 2454803

1 0631922 -3416272 3111191

1 -0909041 -4322413 3050299

1 0352671 -4569274 1806231

6 -0938146 1848978 3282016

1 0030931 1594792 3720527

1 -0876267 2877556 2914564

1 -1720117 1781734 4038116

6 -2444772 -3486720 -2953612

1 -3304603 -4113148 -2715991

1 -2647226 -2930334 -3874648

1 -1552270 -4092917 -3121536

6 -3288003 2305247 -2216820

1 -3609702 1866292 -3167710

1 -4162088 2747840 -1735423

1 -2535635 3064656 -2429107

6 6234671 3898995 1477652

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6 4046436 3743052 0393222

S33

6 4441371 2468525 -0106498

6 5695821 1919535 0096854

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1 9665712 2291143 -2926838

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1 10335186 0016114 -3697922

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6 8700887 2773789 2206826

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1 9645642 2332800 2510817

1 8146707 1087054 1023668

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1 9019191 4601644 3333991

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6 3403202 -5439377 -0158350

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1 2399149 4962764 2154035

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1 -0791473 5922655 -0557877

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6 5280063 -6312708 1269230

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9 5113350 -6048498 2585452

S34

9 0494942 -4803809 -0649273

9 1137288 -3723564 -2429274

6 -0049511 6124609 2034168

6 0319588 4843259 -2795222

9 0727948 6452794 3086010

9 -0703804 7238099 1642337

9 -0997706 5265964 2496367

9 -1031107 4973019 -2794362

9 0806988 5872477 -3525464

9 0621106 3710603 -3454684

-----------------------------------------------------------------------------

((6-7))Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6660393 cm-1)

Electronic energy=-27542415494

Zero-point correction= 0637863 (HartreeParticle)

Thermal correction to Energy= 0691303

Thermal correction to Enthalpy= 0692247

Thermal correction to Gibbs Free Energy= 0545018

Sum of electronic and zero-point Energies= -2753603686

Sum of electronic and thermal Energies= -2753550247

Sum of electronic and thermal Enthalpies= -2753549302

Sum of electronic and thermal Free Energies= -2753696531

Cartesian Coordinates

6 -0708104 1712637 0949264

6 -0803071 1331284 2330904

8 -0047715 0541744 2997768

45 -1828649 -0145870 -0064221

8 -3430906 -0187239 1254490

6 -4355424 -1049600 1067836

8 -4385714 -1936976 0163819

45 -2840515 -2043129 -1209244

8 -1211233 -2026643 -2500665

6 -0309780 -1151872 -2362033

8 -0301696 -0216996 -1483447

8 -0836329 -1518211 1140478

6 -1057626 -2765910 0975058

8 -1800318 -3281878 0088240

8 -2901980 1058937 -1375482

6 -3643869 0526103 -2263279

8 -3835965 -0717898 -2436462

8 -1825164 1834051 3003549

6 -2104093 1305021 4313704

1 -2999704 1831912 4640436

1 -1272683 1502228 4992601

1 -2288175 0231002 4254405

7 0653237 1545378 0393875

6 1671243 2517034 0818337

8 1682752 3013350 1912388

8 2561244 2637325 -0162278

1 1213490 0495977 0538009

1 0590411 1504883 -0630706

6 -1416304 2933651 0436683

S35

6 -2760601 3204335 0767310

6 -0783399 3826502 -0448017

6 -3410110 4331517 0276215

1 -3306060 2508597 1388288

6 -1441839 4952908 -0946466

1 0237005 3668804 -0779365

6 -2757145 5221288 -0580489

1 -4445039 4508008 0556786

1 -0912848 5619659 -1621719

1 -3269112 6099982 -0961483

6 0885188 -1214167 -3286313

1 0688715 -1892594 -4116487

1 1754408 -1574290 -2724715

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6 -4341354 1469416 -3218834

1 -3755498 1532445 -4142253

1 -4415280 2466396 -2783228

1 -5328921 1080734 -3474536

6 -0381635 -3716535 1939888

1 0105920 -4521199 1383118

1 -1146370 -4179615 2571620

1 0336526 -3189999 2568138

6 -5544392 -0979261 2001702

1 -6278391 -0281708 1583682

1 -5241643 -0607719 2982079

1 -6014311 -1959780 2088814

6 3784336 3402004 0126897

1 3875508 3468197 1213145

1 3631275 4405686 -0276772

6 4951845 2708360 -0516943

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1 5384333 4322632 -1879046

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1 3323049 -1075331 -0786390

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6 5063264 -3597238 0146062

8 5194241 -4516428 0917929

8 6005373 -3214240 -0724975

1 5626990 -2454454 -1213608

S36

-----------------------------------------------------------------------------

TA((6-7))Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2129487 cm-1)

Electronic energy=-33616543545

Zero-point correction= 0755814 (HartreeParticle)

Thermal correction to Energy= 0821226

Thermal correction to Enthalpy= 0822171

Thermal correction to Gibbs Free Energy= 0644312

Sum of electronic and zero-point Energies= -3360898540

Sum of electronic and thermal Energies= -3360833128

Sum of electronic and thermal Enthalpies= -3360832184

Sum of electronic and thermal Free Energies= -3361010043

Cartesian Coordinates

6 -1875958 -2419691 0366205

6 -1974412 -2594388 1771453

8 -2346464 -1750836 2671701

45 0413421 -1371276 0304592

8 1335831 -2703473 1583563

6 2584825 -2570300 1805832

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45 2541760 -0209412 0116245

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6 0869201 0686125 2327552

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1 -2424988 -3775194 4172995

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1 -2583904 -0257945 0371068

1 -2268209 -1004476 -1069169

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6 -0811732 -5727555 -1216791

1 -0331197 -4686781 0587792

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1 -0158023 -6561217 -0974661

1 -2870660 -4584186 -3656159

1 -1423483 -6544202 -3124474

6 -0305875 2078158 -2291436

S37

1 0439916 2685027 -2806061

1 -0917971 2727879 -1655085

1 -0969630 1603156 -3017166

6 2479266 -3084940 -3110167

1 2372225 -2464196 -4005896

1 1815556 -3946075 -3189218

1 3522453 -3404085 -3053578

6 0548376 1479166 3575520

1 0804326 2530848 3424609

1 1170884 1108763 4396669

1 -0502409 1368364 3843180

6 3242761 -3612371 2682766

1 3823888 -4290990 2049770

1 2494188 -4188299 3227375

1 3935885 -3130386 3375473

6 -6007942 -0601092 -1462811

1 -6469870 -0875086 -0512135

1 -6303830 -1327595 -2223146

6 -6316246 0809082 -1879031

6 -6091771 1869223 -0989273

6 -6836635 1078661 -3149400

6 -6380753 3178924 -1367956

1 -5679695 1686788 -0001769

6 -7138584 2389494 -3524776

1 -7009635 0261888 -3845937

6 -6909086 3440447 -2635597

1 -6194782 3987590 -0667367

1 -7547715 2588255 -4510959

1 -7141507 4460297 -2928370

6 -2727106 3881732 1179344

1 -1660939 3939979 1442416

8 -2894530 3581528 -0199484

1 -2956578 2606337 -0266686

6 -3390484 2869067 2125347

1 -3125783 3151714 3148792

8 -4805687 2934017 1923099

1 -5236592 2589110 2716025

6 -2961288 1415449 1871603

8 -2777118 1077340 0650701

8 -2900247 0630301 2844147

1 -2541045 -0712130 2569651

6 -3341031 5268703 1450762

8 -3240627 5818776 2520731

8 -3991679 5788451 0401723

1 -3904719 5129847 -0318420

6 7186869 2059729 -0190604

1 6952605 2262779 0864620

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1 6483373 0252513 -0241944

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1 6034546 3770161 -0751766

8 6442950 2568261 -2414758

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6 4732716 2055559 -0820372

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1 2898652 2192216 -1378463

S38

6 8527503 2749879 -0491443

8 8681918 3937462 -0333674

8 9491815 1929187 -0922660

1 9099955 1036196 -0980541

-----------------------------------------------------------------------------

(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6222485 cm-1)

Electronic energy=-53693945293

Zero-point correction= 0987340 (HartreeParticle)

Thermal correction to Energy= 1074053

Thermal correction to Enthalpy= 1074998

Thermal correction to Gibbs Free Energy= 0852508

Sum of electronic and zero-point Energies= -5368407189

Sum of electronic and thermal Energies= -5368320476

Sum of electronic and thermal Enthalpies= -5368319532

Sum of electronic and thermal Free Energies= -5368542021

Cartesian Coordinates

7 1018033 0172791 0998849

6 1547920 0603116 2300537

8 1097402 -0276740 3198041

6 1078639 1104134 -0149294

6 0767681 0469703 -1340533

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1 -0163520 -0161466 1076703

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1 1813552 3309089 -1569440

6 -0624908 4168755 1311946

1 -0612769 2082703 1771292

S39

6 -0181742 5177152 0455708

1 1040309 5629054 -1261820

1 -1308632 4393353 2123096

1 -0521633 6199808 0589662

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6 -5208902 -4549438 1066181

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6 -3003786 -3891862 0254209

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6 -5761702 -3308903 0609676

1 -3425154 -5766557 1182464

6 -7003267 0170566 -2091912

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6 -6494021 -1091558 -1643801

1 -6902721 2316244 -1859772

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6 -8525193 -0962312 -3615373

6 -8032614 0201111 -3071491

1 -9306722 -0927402 -4368446

1 -8415569 1166513 -3391652

S40

6 -7904390 -3960079 1575301

6 -7128569 -3041665 0903292

1 -8942659 -3727703 1793456

1 -7558619 -2094175 0602199

6 -7362484 -5199041 1991785

6 -6039779 -5482047 1743990

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8 -2706059 -1755934 -0795241

15 -2365367 -0281549 -0124107

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8 -1403537 -0472255 1053011

6 -4924187 2636807 -0074341

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6 -4208373 4938573 -0370231

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6 -4159145 5120685 1010063

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1 -5091842 1997100 1979304

1 -3872088 6078299 1427428

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6 -3896494 6093904 -1284520

9 -5010258 6807433 -1575773

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6 1667161 -3977947 2056819

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9 1715328 -6683163 -2314626

9 -0229532 -6349637 -3240595

9 1298810 -4804036 -3321785

-----------------------------------------------------------------------------

(6-7)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-3995958 cm-1)

Electronic energy=-59768113872

Zero-point correction= 1104522 (HartreeParticle)

Thermal correction to Energy= 1203152

Thermal correction to Enthalpy= 1204096

S41

Thermal correction to Gibbs Free Energy= 0951900

Sum of electronic and zero-point Energies= -5975706865

Sum of electronic and thermal Energies= -5975608235

Sum of electronic and thermal Enthalpies= -5975607291

Sum of electronic and thermal Free Energies= -5975859487

Cartesian Coordinates

7 -0145821 0099970 1177967

6 0392914 0556631 2467333

8 -0148818 -0228360 3401206

6 0015623 0953446 -0017601

6 -0200088 0260931 -1185353

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6 -0462719 -1777774 -2389132

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1 -1329530 -0125367 1228877

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6 -0042149 4678431 -0698893

1 0976947 2981928 -1539442

6 -1469193 4231560 1188864

1 -1655759 2185388 1775591

6 -0913548 5141301 0288787

1 0399140 5376087 -1405484

1 -2153962 4564842 1960978

1 -1166348 6195411 0348488

1 0265405 -0821709 0989847

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1 2501533 -3576811 -2857194

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6 3834487 2671511 -4422024

S42

1 4800821 3136969 -4619982

1 3600368 1991945 -5248523

1 3045080 3422797 -4367570

6 4596415 3914547 1233446

1 4480599 4759989 0546890

1 3842013 4012911 2015911

1 5602466 3941256 1653894

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S43

6 -5452172 3982214 -1064662

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-----------------------------------------------------------------------------

7 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-10137031797

Zero-point correction= 0313425 (HartreeParticle)

S44

Thermal correction to Energy= 0333368

Thermal correction to Enthalpy= 0334312

Thermal correction to Gibbs Free Energy= 0260547

Sum of electronic and zero-point Energies= -1013389755

Sum of electronic and thermal Energies= -1013369812

Sum of electronic and thermal Enthalpies= -1013368868

Sum of electronic and thermal Free Energies= -1013442633

Cartesian Coordinates

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1 -7256569 1641131 0742103

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-----------------------------------------------------------------------------

7 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-10136928918

Zero-point correction= 0313090 (HartreeParticle)

S45

Thermal correction to Energy= 0333403

Thermal correction to Enthalpy= 0334347

Thermal correction to Gibbs Free Energy= 0259966

Sum of electronic and zero-point Energies= -1013379802

Sum of electronic and thermal Energies= -1013359489

Sum of electronic and thermal Enthalpies= -1013358545

Sum of electronic and thermal Free Energies= -1013432926

Cartesian Coordinates

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8 -3347655 2306607 -0039702

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1 -3963764 1636324 -0372913

-----------------------------------------------------------------------------

(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1104784 cm-1)

Electronic energy=-21467973913

Zero-point correction= 0524914 (HartreeParticle)

S46

Thermal correction to Energy= 0567708

Thermal correction to Enthalpy= 0568653

Thermal correction to Gibbs Free Energy= 0442659

Sum of electronic and zero-point Energies= -2146272477

Sum of electronic and thermal Energies= -2146229683

Sum of electronic and thermal Enthalpies= -2146228739

Sum of electronic and thermal Free Energies= -2146354732

Cartesian Coordinates

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S47

6 -7011567 1141531 -0203627

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1 -0850811 -0325740 -3992535

1 -0590030 -1990499 -3457769

-----------------------------------------------------------------------------

TA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-751127 cm-1)

Electronic energy=-27542177098

Zero-point correction= 0641985 (HartreeParticle)

Thermal correction to Energy= 0696556

Thermal correction to Enthalpy= 0697500

Thermal correction to Gibbs Free Energy= 0541765

Sum of electronic and zero-point Energies= -2753575724

Sum of electronic and thermal Energies= -2753521154

Sum of electronic and thermal Enthalpies= -2753520210

Sum of electronic and thermal Free Energies= -2753675945

Cartesian Coordinates

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S48

8 -2902856 -2982112 -1745042

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S49

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8 7865304 3687903 -1779851

1 7079712 3450462 -2309469

-----------------------------------------------------------------------------

(R)-PPA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-650225 cm-1)

Electronic energy=-53693897274

Zero-point correction= 0990405 (HartreeParticle)

Thermal correction to Energy= 1077338

Thermal correction to Enthalpy= 1078282

Thermal correction to Gibbs Free Energy= 0851532

Sum of electronic and zero-point Energies= -5368399323

Sum of electronic and thermal Energies= -5368312390

Sum of electronic and thermal Enthalpies= -5368311445

Sum of electronic and thermal Free Energies= -5368538195

Cartesian Coordinates

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S50

6 6131831 -1493253 -1120279

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S51

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9 -5395104 -5144944 -2632086

9 -3869179 -3630271 -2940916

-----------------------------------------------------------------------------

S52

TA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-499597 cm-1)

Electronic energy=-27542202655

Zero-point correction= 0642154 (HartreeParticle)

Thermal correction to Energy= 0696806

Thermal correction to Enthalpy= 0697750

Thermal correction to Gibbs Free Energy= 0542073

Sum of electronic and zero-point Energies= -2753578111

Sum of electronic and thermal Energies= -2753523460

Sum of electronic and thermal Enthalpies= -2753522515

Sum of electronic and thermal Free Energies= -2753678193

Cartesian Coordinates

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8 -0012192 -0415422 2553494

45 0186497 -0147397 0525506

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S53

1 -5659746 1278551 -0720502

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6 -8734631 0286439 -0515057

8 -9510838 -0465549 0024360

8 -9098632 1200529 -1421018

1 -8284768 1656550 -1710231

6 -1264575 -0556528 4568597

1 -1229839 0450638 4997771

1 -2206011 -1023044 4861570

1 -0414664 -1121033 4955150

6 -1077325 3957024 0923702

1 -1032364 4177630 1995555

1 -0194080 4394129 0453986

1 -1992837 4387105 0515912

6 -0976989 -4316658 -0051076

1 -1536698 -4788867 0761906

1 -1480467 -4569671 -0989058

1 0045526 -4691989 -0066232

6 -0779461 0284646 -3703255

1 -0464055 1307027 -3936757

1 -0025147 -0399575 -4100635

1 -1745936 0095269 -4169657

6 5918524 -1725505 -2031469

1 6292956 -1667222 -3057229

1 5295919 -2617395 -1934471

6 7034402 -1693805 -1025828

6 6743408 -1793282 0342449

6 8365054 -1595669 -1443136

6 7778275 -1792524 1275405

1 5705250 -1853524 0659813

6 9401384 -1604896 -0506803

1 8593227 -1513166 -2503125

6 9108306 -1702105 0853393

1 7549168 -1865388 2334760

1 10432522 -1530939 -0839939

1 9912298 -1705649 1583936

-----------------------------------------------------------------------------

(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-708180 cm-1)

Electronic energy=-21468005889

Zero-point correction= 0525340 (HartreeParticle)

Thermal correction to Energy= 0568064

Thermal correction to Enthalpy= 0569008

Thermal correction to Gibbs Free Energy= 0443056

Sum of electronic and zero-point Energies= -2146275249

Sum of electronic and thermal Energies= -2146232525

Sum of electronic and thermal Enthalpies= -2146231580

S54

Sum of electronic and thermal Free Energies= -2146357533

Cartesian Coordinates

6 -2970566 -0846682 2527990

8 -1747172 -0691502 2207390

45 -1283975 -0327310 0236679

8 -1132842 -2363227 -0094819

6 -2177843 -3019834 -0397925

8 -3349643 -2536850 -0545963

45 -3619239 -0513581 -0275622

8 -3788570 1525670 0011297

6 -2749401 2177944 0358358

8 -1588913 1688223 0538703

8 -0961719 0041666 -1789280

6 -1949763 -0006505 -2606938

8 -3152438 -0209691 -2278405

8 -3960458 -0825743 1727895

6 1756087 1251776 -0167331

6 1828398 0196044 0762432

8 1836370 -1012412 0422056

8 1904531 0565531 2074661

7 1714184 0730437 -1559317

1 1989557 1508576 -2170590

6 2600723 -0434583 -1924451

8 2183537 -1286626 -2660432

8 3824622 -0219274 -1488095

6 1717498 2692706 -0031883

6 2128276 3351642 1155396

6 1281576 3523804 -1095659

6 2116750 4737183 1251059

1 2464126 2755362 1993034

6 1291043 4915776 -0995187

1 0866185 3090979 -2004538

6 1709576 5539342 0178160

1 2446551 5201766 2177072

1 0950441 5510209 -1839434

1 1713675 6621917 0260575

1 0756181 0428219 -1847512

6 1794824 -0496979 3028290

1 1956997 -0028496 4000466

1 0799662 -0949068 2993703

1 2547145 -1269649 2852652

6 -3274638 -1042012 3994602

1 -3379278 -0058545 4465398

1 -4211653 -1586311 4118199

1 -2453002 -1567491 4483870

6 -2904587 3660559 0602363

1 -3062453 3825965 1673557

1 -1990362 4181857 0312856

1 -3767677 4048147 0059617

6 -2025239 -4513130 -0570831

1 -2189242 -4997652 0397806

1 -2769311 -4891513 -1273365

1 -1014952 -4750851 -0906467

6 -1636030 0215876 -4067329

1 -1439463 1280397 -4235183

S55

1 -0738271 -0343585 -4341776

1 -2479388 -0088330 -4686950

6 4786516 -1300099 -1725548

1 5320588 -1058798 -2648702

1 4214218 -2217293 -1879817

6 5718355 -1397947 -0550788

6 5212092 -1708081 0719790

6 7094374 -1218684 -0720816

6 6080761 -1835468 1801808

1 4139055 -1827279 0848827

6 7963963 -1356270 0363425

1 7488991 -0972903 -1703837

6 7457339 -1664056 1625940

1 5685059 -2072209 2785399

1 9031888 -1218039 0221536

1 8131123 -1768453 2471650

-----------------------------------------------------------------------------

(R)-PPA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-414624 cm-1)

Electronic energy=-53693946481

Zero-point correction= 0990776 (HartreeParticle)

Thermal correction to Energy= 1077595

Thermal correction to Enthalpy= 1078539

Thermal correction to Gibbs Free Energy= 0851928

Sum of electronic and zero-point Energies= -5368403872

Sum of electronic and thermal Energies= -5368317053

Sum of electronic and thermal Enthalpies= -5368316109

Sum of electronic and thermal Free Energies= -5368542720

Cartesian Coordinates

6 -1184741 -2415891 1866165

8 -2361106 -1963161 1692463

45 -2686130 -0604460 0187532

8 -2348374 0956315 1544484

6 -1182318 1342232 1803585

8 -0117327 0881935 1233529

45 -0307979 -0607450 -0235223

8 -0626912 -2070431 -1634805

6 -1804934 -2539905 -1776593

8 -2842914 -2147531 -1156502

8 -2876856 0746410 -1384708

6 -1824966 1207530 -1955601

8 -0640633 0868158 -1674968

8 -0140342 -2051132 1233743

6 -6003579 -0571268 -0966090

6 -5960637 -0480573 0436701

8 -5666706 0578926 1042551

8 -6268642 -1625910 1117916

7 -5644755 0732575 -1583899

1 -5970135 0696521 -2557273

6 -6213895 1993856 -0987310

8 -5534727 2983365 -0932048

8 -7504875 1845197 -0769367

S56

6 -6307928 -1648862 -1883623

6 -7012915 -2810046 -1474334

6 -5933020 -1589274 -3250243

6 -7325799 -3818964 -2375999

1 -7315344 -2897810 -0439432

6 -6269389 -2599877 -4152019

1 -5312575 -0774855 -3621863

6 -6970028 -3726410 -3727027

1 -7871991 -4689275 -2020238

1 -5960755 -2506909 -5190485

1 -7227781 -4516752 -4425476

1 -4611902 0898459 -1601761

6 -6006979 -1598999 2524186

1 -6395559 -2543372 2909279

1 -4931839 -1534240 2717432

1 -6509058 -0758208 3008914

6 -1016114 -3512286 2891084

1 -1007404 -4469451 2358963

1 -0065181 -3404481 3414442

1 -1850071 -3508433 3593577

6 -1970703 -3677276 -2755475

1 -1560232 -4584737 -2303173

1 -3025257 -3826552 -2987889

1 -1398223 -3470903 -3662752

6 -0985744 2406878 2854842

1 -0432939 1980690 3698619

1 -0391960 3234308 2457811

1 -1951997 2772444 3200859

6 -2040557 2214876 -3059837

1 -2354296 1682794 -3965006

1 -2837163 2907344 -2776980

1 -1120629 2755708 -3272842

6 -8180324 2976345 -0130404

1 -8620876 3582596 -0926926

1 -7416424 3568102 0378708

6 -9225038 2453845 0815509

6 -8848456 1639444 1893395

6 -10568809 2801696 0649502

6 -9813139 1183451 2789598

1 -7804511 1356450 2005615

6 -11532336 2351193 1554721

1 -10864423 3427690 -0189134

6 -11154984 1540749 2625294

1 -9518659 0548828 3620635

1 -12573811 2628184 1418952

1 -11902909 1185412 3328539

6 7288713 3007492 0675818

6 6101668 3764257 0514799

6 4934584 3199679 0040684

6 4965762 1821963 -0314577

6 6105972 1038321 -0240630

6 7298951 1621053 0311210

1 6114906 4818493 0777432

6 6758549 -2330648 -2018470

6 5805080 -3130227 -1338442

6 4958115 -2601646 -0386636

6 5086647 -1217748 -0089690

S57

6 6037505 -0391472 -0664296

6 6880177 -0939403 -1692522

1 5739375 -4187213 -1581304

6 8572858 -0717630 -3431421

6 7796980 -0152888 -2443185

1 9260686 -0094765 -3995607

1 7874726 0908296 -2239290

6 8477767 -2098370 -3724604

6 7585632 -2884151 -3033147

1 9099780 -2530629 -4502530

1 7489121 -3942364 -3260675

6 9601357 1470980 1095250

6 8483107 0872901 0557293

1 10491613 0876917 1279337

1 8497963 -0185220 0325820

6 9600566 2848741 1416978

6 8464880 3597179 1213896

1 10491632 3307547 1834605

1 8444139 4652154 1473843

8 4184129 -0666855 0828423

8 3777344 1250287 -0770697

15 2974172 0204442 0183752

8 1985896 -0550111 -0635456

8 2443333 0981113 1440578

1 1432604 1030733 1467106

6 3950932 -3448520 0308961

6 2987785 -4154360 -0424952

6 3967872 -3574007 1703163

6 2075109 -4981636 0227631

6 3059191 -4413846 2347632

6 2115548 -5129437 1614189

6 3690388 4005394 -0077350

6 3244829 4766234 1011248

6 2954800 4043510 -1271081

6 2091661 5546258 0908216

6 1811209 4834826 -1370422

6 1369527 5590074 -0283259

1 3789554 4734109 1948250

1 3272546 3452695 -2121621

1 0475030 6196396 -0362284

1 2936723 -4037301 -1500888

1 4700703 -3028892 2286826

1 1420047 -5791184 2117491

6 3057303 -4500327 3850188

6 1011585 -5723308 -0536673

9 1093046 -5523912 -1866353

9 2622705 -5702501 4284767

9 4284976 -4294372 4370604

9 2238857 -3566220 4398495

9 1085388 -7056218 -0318562

9 -0233153 -5341814 -0148444

6 1575903 6279767 2117371

6 1078540 4927298 -2683089

9 2573229 6640796 2951638

9 0897815 7395322 1778781

9 0724049 5505188 2836555

9 -0241757 5157826 -2503174

S58

9 1553626 5935396 -3448141

9 1196745 3792373 -3407529

-----------------------------------------------------------------------------

(6-9)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-396658 cm-1)

Electronic energy=-21467888104

Zero-point correction= 0524352 (HartreeParticle)

Thermal correction to Energy= 0567526

Thermal correction to Enthalpy= 0568470

Thermal correction to Gibbs Free Energy= 0439649

Sum of electronic and zero-point Energies= -2146264459

Sum of electronic and thermal Energies= -2146221285

Sum of electronic and thermal Enthalpies= -2146220341

Sum of electronic and thermal Free Energies= -2146349162

Cartesian Coordinates

7 2353784 1083206 1383783

6 2647493 -0111798 0517335

8 3967323 -0215556 0419764

6 1155876 1905196 1080622

6 0340066 2089210 2240603

8 0769539 1233852 3283588

6 -0069707 1192834 4440328

8 1797679 -0816787 0068035

8 -0596891 2852201 2412593

8 -1820515 1504932 -0821240

6 -2950316 1585057 -1397170

8 -3798552 0641815 -1515699

45 -3350035 -1184403 -0666960

8 -2803143 -2973002 0213878

6 -1653100 -3066502 0751135

8 -0780985 -2145309 0828208

45 -1228432 -0279965 0017461

8 -2123329 0224115 1814863

6 -3371969 0029745 1962198

8 -4147727 -0527792 1121944

8 -0483217 -0863078 -1831139

6 -1251969 -1467285 -2642722

8 -2470964 -1774038 -2438573

1 2138091 0735749 2344219

1 0497391 0664451 5209072

1 -0992286 0655586 4209959

1 -0311894 2205296 4770233

6 1312602 2852647 -0010683

6 0358709 3876259 -0235964

6 2429315 2812184 -0877116

6 0531005 4797557 -1260946

1 -0503009 3929357 0415308

6 2587562 3741030 -1908166

1 3199105 2051878 -0767291

6 1643111 4743422 -2110167

1 -0214748 5577064 -1397738

1 3461244 3674622 -2551727

S59

1 1766167 5467241 -2910260

1 3223013 1636839 1425351

6 4451080 -1353450 -0387183

1 3976322 -2256115 0003146

1 4104206 -1189630 -1410111

6 5945718 -1394589 -0281521

6 6562641 -2160835 0715570

6 6740397 -0656856 -1168301

6 7952560 -2188515 0826390

1 5951598 -2740223 1403180

6 8130351 -0682606 -1058300

1 6268106 -0063763 -1947250

6 8737420 -1448401 -0060404

1 8422240 -2789105 1599585

1 8738787 -0110191 -1751977

1 9820007 -1472158 0022788

6 -3980831 0491147 3267619

1 -3751001 -0240720 4049691

1 -3540671 1448096 3555464

1 -5064047 0574780 3174330

6 -1280471 -4417792 1322876

1 -0538250 -4305506 2114537

1 -2169892 -4927968 1696334

1 -0846964 -5030431 0524906

6 -3331874 2930982 -1969502

1 -3946558 3463028 -1235399

1 -2436979 3521347 -2168995

1 -3925375 2799851 -2876212

6 -0674385 -1830565 -3993261

1 -0808807 -0981733 -4672425

1 0394760 -2030831 -3906214

1 -1197466 -2691985 -4410945

-----------------------------------------------------------------------------

TA(6-9)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-281289 cm-1)

Electronic energy=-27542078531

Zero-point correction= 0641462 (HartreeParticle)

Thermal correction to Energy= 0696368

Thermal correction to Enthalpy= 0697312

Thermal correction to Gibbs Free Energy= 0539490

Sum of electronic and zero-point Energies= -2753566391

Sum of electronic and thermal Energies= -2753511485

Sum of electronic and thermal Enthalpies= -2753510541

Sum of electronic and thermal Free Energies= -2753668363

Cartesian Coordinates

7 -4212677 1153826 -0796777

6 -3952257 -0302524 -1058037

8 -5073285 -0967565 -0808074

6 -3250379 1922675 0049256

6 -2752378 3070421 -0644461

8 -3086478 3007795 -2016714

6 -2503665 4028250 -2832716

S60

8 -2906491 -0709758 -1463331

8 -2125974 4022928 -0207025

8 -0078118 1642316 1418537

6 1023898 1676476 2046772

8 2124585 1160504 1659959

45 2165762 0207096 -0155446

8 2097306 -0750579 -2014157

6 0979182 -0801352 -2652947

8 -0100304 -0302314 -2251140

45 -0191470 0699968 -0398293

8 0362163 2445208 -1366999

6 1595410 2729551 -1477919

8 2570730 2012509 -1082712

8 -0577227 -1095582 0573872

6 0396846 -1819062 0947011

8 1633514 -1570481 0766817

1 -4129861 1645902 -1712083

1 -2908464 3879389 -3835357

1 -1416782 3921358 -2838172

1 -2767003 5020212 -2457677

6 -3488488 1837873 1483704

6 -2905338 2768418 2379973

6 -4330549 0849403 2043258

6 -3167601 2707137 3742835

1 -2257668 3534409 1976594

6 -4582630 0796893 3416389

1 -4797981 0093048 1419785

6 -4006845 1723622 4280459

1 -2713812 3446635 4398543

1 -5238202 0021038 3804266

1 -4203319 1683980 5347760

1 -5179836 1231707 -0449005

6 -4995780 -2429560 -0994738

1 -4848867 -2612764 -2061877

1 -4112706 -2776098 -0453791

6 -6268055 -3029689 -0477250

6 -7345453 -3265110 -1340112

6 -6396532 -3345433 0881840

6 -8535027 -3806615 -0852796

1 -7250701 -3026394 -2396498

6 -7585783 -3884518 1370800

1 -5562020 -3169149 1555794

6 -8656161 -4115525 0503493

1 -9364070 -3989413 -1529848

1 -7676088 -4128230 2425045

1 -9581084 -4539352 0883424

6 1933078 4036752 -2160996

1 1763733 3933632 -3238133

1 1270171 4822082 -1790957

1 2976455 4301775 -1988713

6 0998646 -1515101 -3985236

1 1354916 -2540486 -3848487

1 0001941 -1524149 -4425197

1 1697259 -1011134 -4660147

6 1038311 2419627 3362192

1 1287577 3468693 3169447

1 0049486 2379907 3821141

S61

1 1796917 2002457 4026329

6 0062911 -3086355 1704359

1 -0045909 -2841593 2766418

1 -0884511 -3498555 1352701

1 0865313 -3817829 1599350

6 6993234 -1025860 0867445

1 7105047 0057776 0718468

8 6186033 -1310556 1993486

1 5319856 -0899149 1844961

6 6454453 -1622686 -0437367

1 7125742 -1302254 -1247416

8 6420127 -3034513 -0313129

1 6205329 -3402692 -1180399

6 5042449 -1118364 -0740954

8 4430983 -0367569 0022007

8 4566286 -1606513 -1867947

1 3615493 -1324416 -2020130

6 8400715 -1586663 1128346

8 9293220 -1469439 0322862

8 8549484 -2187815 2314434

1 7679542 -2159650 2757952

-----------------------------------------------------------------------------

Type-I Transition State

re-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6363890 cm-1)

Electronic energy=-42362605561

Zero-point correction= 0774875 (HartreeParticle)

Thermal correction to Energy= 0838538

Thermal correction to Enthalpy= 0839482

Thermal correction to Gibbs Free Energy= 0665082

Sum of electronic and zero-point Energies= -4235485681

Sum of electronic and thermal Energies= -4235422018

Sum of electronic and thermal Enthalpies= -4235421074

Sum of electronic and thermal Free Energies= -4235595474

Cartesian Coordinates

6 -1112381 -2556490 0520175

6 -0110152 -3311269 -0151299

8 0450366 -2955932 -1276316

8 0335645 -4425371 0386380

6 1367086 -5175573 -0286881

1 1759476 -5854922 0468164

1 0921365 -5734975 -1112456

1 2150180 -4523080 -0670627

7 -2020010 -1940843 -0412409

6 -2762691 -2679345 -1302341

8 -2568164 -3849029 -1582191

8 -3718408 -1886137 -1850476

1 -2395580 -1032603 -0180767

6 -1679715 -3059405 1816833

6 -0830362 -3401226 2885144

6 -3065367 -3125220 2025939

6 -1351299 -3824297 4105237

S62

1 0245963 -3341537 2757934

6 -3585064 -3540758 3252981

1 -3745980 -2842236 1230796

6 -2733281 -3897302 4297599

1 -0673854 -4087923 4912975

1 -4662368 -3585832 3387247

1 -3138574 -4220207 5252286

6 -4637182 -2534397 -2765600

1 -4932749 -1740462 -3455074

1 -4097907 -3311739 -3310080

6 -5835344 -3099953 -2042910

6 -6935538 -2283033 -1751270

6 -5853181 -4439877 -1633032

6 -8040288 -2796881 -1072281

1 -6921632 -1239047 -2053558

6 -6958583 -4955264 -0954570

1 -4989842 -5065981 -1836280

6 -8054430 -4136031 -0675522

1 -8889268 -2154935 -0854599

1 -6963695 -5996076 -0643364

1 -8915844 -4538678 -0149925

1 -0432530 -1227376 0901288

6 5056046 2599913 -1660025

6 5173792 1214505 -1388106

6 4240351 0533582 -0631106

6 3160944 1291310 -0092793

6 3038331 2661194 -0233812

6 3972010 3344350 -1090139

1 6028065 0678202 -1791377

6 1163468 5244749 1911577

6 -0167128 4913424 1560036

6 -0468975 3812369 0783607

6 0614455 3022630 0297576

6 1942735 3384217 0477098

6 2240901 4472508 1371630

1 -0976922 5528178 1942760

6 3803897 5839852 2648006

6 3564303 4797176 1780023

1 4822636 6060039 2953178

1 4393123 4203591 1413917

6 2737980 6621050 3152967

6 1444520 6323918 2792658

1 2943184 7443040 3832033

1 0613180 6902959 3185760

6 4763984 5324696 -2268037

6 3849363 4717986 -1435095

1 4642932 6372960 -2524607

1 3015674 5289539 -1046003

6 5854805 4596364 -2797783

6 5993285 3260981 -2499844

1 6571235 5090167 -3447226

1 6815818 2684198 -2914241

8 0287816 1917670 -0484130

8 2180378 0616226 0631639

15 0741076 0400194 -0109354

8 -0148375 -0143694 1044672

8 0791820 -0405992 -1365594

S63

1 0397264 -1958129 -1427591

6 -1888315 3558584 0406122

6 -2547417 2348540 0680574

6 -2608666 4593946 -0200386

6 -3894575 2200483 0354785

6 -3957335 4433148 -0530613

6 -4607993 3236900 -0255182

6 4381664 -0924402 -0384079

6 4778230 -1776788 -1425136

6 4163208 -1478838 0887731

6 4978109 -3137597 -1194098

6 4357452 -2841324 1108673

6 4779328 -3678333 0075436

1 4916446 -1380073 -2424203

1 3847466 -0847520 1708049

1 4949978 -4733527 0256833

1 -2012307 1536199 1158936

1 -2109836 5530742 -0426004

1 -5653831 3111050 -0508896

6 -4675946 5566766 -1214201

6 -4643195 0935891 0683438

9 -5582483 1147002 1629354

9 -6001107 5339369 -1321372

9 -4513774 6728324 -0540391

9 -4197847 5772223 -2461576

9 -5280650 0442366 -0399485

9 -3820240 -0035250 1149404

6 5322661 -4064596 -2329759

6 4042237 -3446673 2450975

9 5820647 -3405819 -3395171

9 6232097 -4991169 -1956576

9 4226558 -4740320 -2750617

9 4928409 -4408002 2786754

9 4029924 -2532062 3438175

9 2817306 -4037763 2437554

-----------------------------------------------------------------------------

Type-II Transition State

re-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5441217 cm-1)

Electronic energy=-53694129696

Zero-point correction= 0987370 (HartreeParticle)

Thermal correction to Energy= 1074321

Thermal correction to Enthalpy= 1075265

Thermal correction to Gibbs Free Energy= 0849411

Sum of electronic and zero-point Energies= -5368425600

Sum of electronic and thermal Energies= -5368338649

Sum of electronic and thermal Enthalpies= -5368337704

Sum of electronic and thermal Free Energies= -5368563558

Cartesian Coordinates

6 -0355791 0318420 1438342

6 -0832071 -0943949 0985474

8 -0594165 -1427378 -0206111

S64

8 -1518145 -1714367 1793716

6 -2034398 -2967776 1294376

1 -2394918 -3491351 2178285

1 -2849080 -2758017 0600954

1 -1253804 -3540359 0796518

7 -0374686 1294763 0379047

6 -1512675 1648553 -0289738

8 -2595432 1093462 -0134730

8 -1250434 2654009 -1142759

1 0401361 1934525 0284464

6 -0677684 0782684 2828009

6 -0409257 -0044900 3934036

6 -1176458 2071070 3071217

6 -0664175 0391113 5231664

1 -0003255 -1039421 3776202

6 -1421982 2509031 4373656

1 -1365425 2743338 2242112

6 -1172914 1672023 5460658

1 -0453035 -0269260 6068464

1 -1810452 3511034 4533891

1 -1363760 2014242 6473770

6 -2373436 3331542 -1780923

1 -2012896 3548623 -2788966

1 -3221417 2649517 -1841159

6 -2701699 4599597 -1033300

6 -1959906 5765343 -1266737

6 -3718828 4616975 -0068818

6 -2228394 6933002 -0553432

1 -1166017 5754442 -2009609

6 -3986525 5787514 0644978

1 -4297727 3717380 0121602

6 -3244649 6945460 0404863

1 -1647673 7831019 -0744335

1 -4776878 5793965 1390716

1 -3456881 7854568 0960732

45 -6920147 -0775828 -0802326

8 -6694240 -1663841 1050634

6 -5621751 -1453907 1701478

8 -4625412 -0768253 1304972

45 -4729692 0184530 -0526383

8 -4980124 1085033 -2384398

6 -6066490 0889214 -3021845

8 -7041439 0172548 -2634646

8 -6028735 -2396133 -1723567

6 -4765448 -2404266 -1863777

8 -3958755 -1509982 -1444133

8 -7714844 0894367 0117391

6 -6925725 1814197 0497604

8 -5657487 1813021 0370506

6 -6210506 1595870 -4351564

1 -6427068 2654035 -4170572

1 -5272396 1538238 -4907897

1 -7026317 1160486 -4928956

6 -7536946 3026206 1164990

1 -7125488 3129598 2173263

1 -7265160 3925627 0604673

1 -8621609 2931890 1213586

S65

6 -4158247 -3568756 -2614205

1 -3832424 -3219178 -3599465

1 -3275167 -3944274 -2093053

1 -4892528 -4364376 -2742150

6 -5529972 -2066231 3081616

1 -4521264 -1962150 3481536

1 -6234486 -1552845 3743631

1 -5826001 -3117573 3041393

1 1189693 0153195 1460855

6 5823348 -3813149 -2295614

6 4650694 -4376866 -1734609

6 3912662 -3722089 -0768160

6 4393207 -2456521 -0325909

6 5581966 -1895931 -0754231

6 6303736 -2552338 -1811955

1 4330546 -5356744 -2077405

6 7856940 0701176 0939716

6 7052558 1853930 0772873

6 5768767 1787907 0268378

6 5274761 0510405 -0128644

6 6067361 -0628904 -0132622

6 7364821 -0564418 0487282

1 7448603 2816464 1083944

6 9403098 -1608511 1321125

6 8172627 -1713758 0710590

1 9995958 -2502514 1490506

1 7804980 -2687218 0409475

6 9899054 -0350781 1737990

6 9137007 0778832 1552517

1 10872869 -0283313 2213442

1 9496528 1749685 1882839

6 8100681 -2650688 -3454169

6 7450964 -1989595 -2434809

1 8969291 -2195550 -3920754

1 7808657 -1020186 -2110028

6 7645259 -3912011 -3904497

6 6527868 -4477478 -3336104

1 8171806 -4423682 -4704387

1 6156800 -5438105 -3683115

8 3977307 0459898 -0634087

8 3629374 -1749129 0602138

15 2809066 -0456734 0031733

8 2301520 0224935 1336142

8 1783491 -0766552 -1008452

1 0220890 -1010853 -0627235

6 5002564 3051097 0071964

6 3740744 3275188 0643859

6 5597122 4079147 -0671278

6 3106033 4505960 0471632

6 4950615 5304596 -0845196

6 3701284 5525561 -0274442

6 2688608 -4341941 -0199857

6 1761796 -4974964 -1042676

6 2451107 -4349717 1182913

6 0647795 -5622550 -0511883

6 1331709 -4996460 1706178

6 0431678 -5650747 0866620

S66

1 1900118 -4943220 -2116947

1 3142690 -3857677 1854920

1 -0430023 -6163932 1278826

1 3265528 2497491 1231116

1 6569714 3917455 -1123715

1 3197612 6475555 -0406050

6 5595615 6361289 -1703392

6 1793824 4791794 1153012

9 1971462 5451110 2316861

9 5076882 7585429 -1472599

9 6927621 6432696 -1483161

9 5430943 6098193 -3018948

9 0986503 5552678 0385634

9 1121409 3651057 1447435

6 -0377913 -6266626 -1406313

6 1038433 -4914859 3181274

9 -0071737 -6149737 -2711791

9 -0520892 -7581461 -1133813

9 -1599230 -5700882 -1221436

9 0420321 -6026545 3632704

9 2153807 -4734878 3914243

9 0211185 -3871184 3452052

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-(7-11)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5403495 cm-1)

Electronic energy=-59768300125

Zero-point correction= 1104016 (HartreeParticle)

Thermal correction to Energy= 1203034

Thermal correction to Enthalpy= 1203978

Thermal correction to Gibbs Free Energy= 0946173

Sum of electronic and zero-point Energies= -5975725997

Sum of electronic and thermal Energies= -5975626978

Sum of electronic and thermal Enthalpies= -5975626034

Sum of electronic and thermal Free Energies= -5975883839

Cartesian Coordinates

6 0941061 0531714 1709750

6 0253944 -0662902 1355409

8 0294973 -1205403 0167038

8 -0442311 -1308976 2259623

6 -1154963 -2503633 1871271

1 -1486880 -2945597 2809449

1 -2003375 -2219440 1248327

1 -0502850 -3187637 1330758

7 0937249 1481055 0626143

6 -0209489 1972972 0067885

8 -1335387 1561728 0324246

8 0096225 2945073 -0814632

1 1770478 2024416 0449287

6 0833944 1064904 3108272

6 1124199 0237282 4208698

6 0519435 2409364 3356335

S67

6 1067157 0731131 5509414

1 1390028 -0802572 4044728

6 0471907 2904030 4660775

1 0319245 3080545 2529010

6 0739911 2068873 5744567

1 1290682 0070023 6342381

1 0222842 3948816 4824883

1 0703360 2455159 6759148

6 -0990190 3777527 -1312083

1 -0675867 4039344 -2324979

1 -1904362 3186315 -1359864

6 -1144016 5007982 -0452747

6 -0296184 6107711 -0641235

6 -2104571 5050887 0567595

6 -0407661 7237441 0168449

1 0457731 6074512 -1423757

6 -2214765 6183428 1378025

1 -2760800 4199772 0726079

6 -1370425 7277397 1179872

1 0254202 8084445 0011682

1 -2961350 6209437 2167197

1 -1460203 8157361 1810831

45 -5892425 0051179 -0411601

8 -5808644 -0835664 1440812

6 -4734836 -0740361 2118005

8 -3661894 -0166473 1747618

45 -3609775 0780872 -0080094

8 -3730669 1695834 -1971748

6 -4790625 1619936 -2648048

8 -5855319 1005843 -2271985

8 -5150383 -1657887 -1307555

6 -3889545 -1804013 -1405071

8 -3006181 -0996202 -0971721

8 -6521120 1811764 0481627

6 -5644583 2639001 0887908

8 -4383166 2500567 0790172

6 -4839288 2295206 -3998375

1 -5610266 3071858 -3988842

1 -3873784 2738615 -4239504

1 -5115946 1565426 -4764784

6 -6141005 3896238 1567202

1 -5939323 3822220 2640812

1 -5595792 4763678 1187301

1 -7212749 4020342 1411478

6 -3390222 -3045286 -2111503

1 -2849085 -2747213 -3014839

1 -2684627 -3585155 -1475429

1 -4223261 -3694955 -2380102

6 -4748116 -1364583 3495432

1 -3758342 -1316152 3949276

1 -5463546 -0825301 4123760

1 -5090232 -2400697 3427281

1 2447814 0168480 1565600

6 6090495 -4476068 -2490086

6 4937723 -4866563 -1764862

6 4406204 -4085425 -0757522

6 5084218 -2872608 -0445382

S68

6 6268092 -2480503 -1042215

6 6770434 -3263859 -2140095

1 4464230 -5812285 -2013018

6 9030606 -0120992 0220044

6 8351213 1114739 0096764

6 7013666 1187316 -0237916

6 6327523 -0032842 -0507932

6 6973950 -1260231 -0552090

6 8339218 -1332578 -0100751

1 8893518 2032296 0306788

6 10331926 -2586882 0529120

6 9029230 -2563084 0081700

1 10832679 -3539983 0671409

1 8514406 -3494685 -0119374

6 11021790 -1384841 0813285

6 10379572 -0178072 0663736

1 12050131 -1419461 1159980

1 10889781 0753125 0895045

6 8325532 -3651629 -3975143

6 7888228 -2872458 -2926349

1 9176174 -3326361 -4566692

1 8392854 -1940575 -2702386

6 7675418 -4866932 -4293766

6 6579186 -5266303 -3565730

1 8036206 -5473792 -5118636

1 6059404 -6188791 -3810162

8 4980492 0061254 -0850518

8 4530604 -2040860 0527532

15 3802191 -0681037 -0009523

8 3536724 0102846 1309133

8 2632196 -0902965 -0910083

1 1106588 -0915229 -0354923

6 6378404 2526572 -0394897

6 5252619 2927197 0339621

6 6971990 3443683 -1272983

6 4751356 4222453 0196118

6 6457017 4732602 -1418243

6 5344484 5130824 -0682321

6 3192492 -4521743 -0021195

6 2103260 -5065424 -0719372

6 3118307 -4440253 1377678

6 0986057 -5539125 -0033862

6 1994653 -4911636 2056139

6 0928613 -5478317 1359056

1 2118681 -5096704 -1802390

1 3938886 -4013859 1940505

1 0061944 -5853036 1892183

1 4779289 2236566 1028813

1 7839461 3145661 -1851503

1 4945106 6132382 -0788722

6 7070641 5671811 -2423667

6 3604112 4694493 1049987

9 4038090 5331144 2157617

9 6886379 6964405 -2080228

9 8400236 5467187 -2550917

9 6527355 5505968 -3650296

9 2806344 5556009 0384599

S69

9 2830886 3662278 1469475

6 -0197373 -6103044 -0774265

6 1882540 -4726718 3546700

9 -0079378 -5975720 -2109178

9 -0378258 -7412913 -0502192

9 -1343032 -5471703 -0404352

9 1202873 -5737384 4128318

9 3086657 -4640427 4142987

9 1208321 -3583848 3841025

6 -10746211 -1573071 -0814418

1 -10216191 -2533763 -0890190

8 -10574023 -0987089 0460769

1 -9627183 -0803679 0571780

6 -10268632 -0683241 -1967736

1 -10414031 -1246068 -2900235

8 -11023292 0518781 -1956698

1 -10857620 0982279 -2788210

6 -8787560 -0326093 -1830539

8 -8128369 -0604404 -0827274

8 -8334146 0341849 -2872634

1 -7387177 0634908 -2737192

6 -12241701 -1871553 -1010214

8 -12658348 -2408191 -2009134

8 -13022163 -1502411 0011441

1 -12442376 -1077343 0672958

-----------------------------------------------------------------------------

Type-I Transition State

si-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6588400 cm-1)

Electronic energy=-42362683105

Zero-point correction= 0774863 (HartreeParticle)

Thermal correction to Energy= 0838235

Thermal correction to Enthalpy= 0839180

Thermal correction to Gibbs Free Energy= 0668384

Sum of electronic and zero-point Energies= -4235493448

Sum of electronic and thermal Energies= -4235430075

Sum of electronic and thermal Enthalpies= -4235429131

Sum of electronic and thermal Free Energies= -4235599926

Cartesian Coordinates

6 -0434311 -2801149 -0012093

6 0050421 -3021866 1306982

8 -0076244 -2178786 2294920

8 0750742 -4104814 1567921

6 1359680 -4238817 2870907

1 1890257 -5189189 2831183

1 0588826 -4263141 3642951

1 2050262 -3417245 3065050

7 -1711280 -2136305 -0017020

6 -2771090 -2603603 0720967

8 -2701078 -3469845 1573840

8 -3904699 -1930814 0380687

S70

1 -1927653 -1474862 -0750981

6 -0182289 -3816986 -1087164

6 1125203 -4249788 -1370913

6 -1225384 -4294920 -1893665

6 1374975 -5151634 -2401548

1 1957318 -3877913 -0782741

6 -0973953 -5193201 -2932257

1 -2240308 -3956270 -1713489

6 0325106 -5630478 -3189495

1 2396690 -5465968 -2593615

1 -1800060 -5550956 -3540868

1 0519871 -6327959 -3999106

6 -5058845 -2171162 1220083

1 -5076408 -1400340 1996101

1 -4931238 -3144550 1701481

6 -6314611 -2117147 0387162

6 -7401737 -1340375 0805640

6 -6430542 -2870243 -0789019

6 -8589398 -1325409 0069151

1 -7315076 -0737720 1705668

6 -7611899 -2850029 -1527830

1 -5587269 -3465177 -1127141

6 -8696907 -2080256 -1098670

1 -9424636 -0718055 0406086

1 -7687967 -3435858 -2439518

1 -9617568 -2066668 -1674961

1 -0298086 -1236952 1991105

6 4578886 2922488 -2115232

6 4926356 1697731 -1493575

6 4127239 1116604 -0529974

6 2941799 1806559 -0149712

6 2571454 3034792 -0673651

6 3379037 3600960 -1721165

1 5847004 1203856 -1791960

6 0042384 5591932 0732935

6 -1149063 4844097 0563345

6 -1139400 3545539 0092960

6 0123918 2987572 -0258959

6 1316739 3689719 -0196966

6 1300741 5012977 0363998

1 -2095944 5312207 0817245

6 2419515 7025087 1161873

6 2482718 5763253 0612591

1 3336650 7575397 1350142

1 3445780 5327019 0375826

6 1173163 7609195 1489472

6 0011397 6903395 1280650

1 1138644 8607263 1915674

1 -0951366 7332791 1544637

6 3821052 5286640 -3425543

6 3019817 4784305 -2423816

1 3520948 6188556 -3950806

1 2095674 5289582 -2171583

6 5025953 4636920 -3782625

6 5391405 3476631 -3141512

1 5650351 5048327 -4569897

1 6303802 2955491 -3418875

S71

8 0150713 1667372 -0706841

8 2124657 1202514 0804437

15 0720674 0528681 0313969

8 -0143390 0269705 1506297

8 1028759 -0669806 -0619324

1 0475982 -1625427 -0358103

6 -2396787 2763514 -0029543

6 -3360688 2812298 0989896

6 -2662186 1977022 -1158413

6 -4552272 2097835 0876380

6 -3848203 1248147 -1254292

6 -4805403 1305580 -0245438

6 4494451 -0192701 0071866

6 4817429 -1276583 -0758343

6 4562421 -0366497 1460067

6 5207787 -2497863 -0211186

6 4961301 -1590614 2001375

6 5287503 -2662652 1172895

1 4748998 -1167503 -1834494

1 4319049 0457706 2120358

1 5608931 -3606539 1597077

1 -3170480 3395535 1883525

1 -1939880 1927010 -1964008

1 -5722261 0734981 -0327307

6 -4047308 0369127 -2459558

6 -5557194 2112896 1997255

9 -5395044 3172002 2816312

9 -5259825 -0207280 -2488914

9 -3889860 1060176 -3610259

9 -3121702 -0631117 -2491257

9 -6824612 2144873 1530526

9 -5461518 0998990 2770743

6 5496204 -3678023 -1101401

6 4999125 -1752000 3498108

9 6585537 -4358694 -0684301

9 4464888 -4560598 -1097171

9 5704202 -3314128 -2381934

9 5473318 -0647616 4109522

9 3757119 -1970868 4003249

9 5766398 -2794700 3876977

-----------------------------------------------------------------------------

Type-II Transition State

si-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8184678 cm-1)

Electronic energy=-53694239778

Zero-point correction= 0986380 (HartreeParticle)

Thermal correction to Energy= 1073214

Thermal correction to Enthalpy= 1074158

Thermal correction to Gibbs Free Energy= 0848629

Sum of electronic and zero-point Energies= -5368437597

Sum of electronic and thermal Energies= -5368350764

Sum of electronic and thermal Enthalpies= -5368349820

Sum of electronic and thermal Free Energies= -5368575349

S72

Cartesian Coordinates

6 0422964 -1892522 -0361486

6 0860989 -2428578 0883576

8 1094294 -1721273 1952701

8 1124200 -3713658 0970303

6 1713781 -4223319 2189351

1 2028650 -5236964 1946548

1 0961533 -4232442 2980685

1 2564654 -3615846 2495391

7 -0511667 -0799456 -0210417

6 -1677225 -0831932 0496866

8 -2485808 0104325 0473836

8 -1802796 -1936466 1240381

1 -0468251 -0026227 -0863090

6 0192115 -2816544 -1526050

6 1250952 -3582680 -2041800

6 -1056739 -2893178 -2161628

6 1062716 -4419264 -3139630

1 2234051 -3521646 -1585174

6 -1241257 -3725816 -3266977

1 -1892585 -2303285 -1800569

6 -0186727 -4495043 -3759073

1 1900022 -4997630 -3517665

1 -2216678 -3769266 -3744180

1 -0332778 -5139141 -4621531

6 -2937663 -2012112 2152102

1 -3797635 -2368682 1585216

1 -3159897 -1002237 2503818

6 -2579590 -2946500 3277106

6 -1504733 -2660712 4131896

6 -3335939 -4100935 3504043

6 -1194797 -3515925 5188754

1 -0905114 -1772097 3959028

6 -3033402 -4954561 4567915

1 -4167261 -4332654 2842953

6 -1961038 -4664654 5411158

1 -0362684 -3281143 5846813

1 -3631856 -5846003 4732678

1 -1722861 -5326841 6238722

1 1289782 -0729982 1752311

45 -6928700 0133498 -1164456

8 -6123874 0463810 -3038208

6 -4858888 0487108 -3166892

8 -4007638 0338391 -2231277

45 -4682142 0101461 -0293302

8 -5507488 -0158214 1596680

6 -6773817 -0239723 1710877

8 -7616921 -0187771 0761575

8 -6763993 -1909023 -1464271

6 -5699136 -2502817 -1115369

8 -4673470 -1956356 -0586915

8 -6973161 2168793 -0823295

6 -5930290 2737653 -0373921

8 -4832710 2159893 -0075935

6 -7323240 -0381631 3113259

1 -7430458 0617100 3550143

S73

1 -6631106 -0949902 3737153

1 -8304947 -0856535 3090745

6 -5980507 4238811 -0200691

1 -5282729 4554996 0575322

1 -6997294 4555150 0037449

1 -5689888 4711503 -1145451

6 -5646790 -4001904 -1312898

1 -4614774 -4336502 -1428939

1 -6246645 -4287602 -2178430

1 -6072783 -4490572 -0429642

6 -4299169 0722879 -4551162

1 -3717244 1648233 -4540890

1 -5101391 0790767 -5285746

1 -3615718 -0089909 -4811853

6 7514458 1625596 -1838750

6 7292501 0265008 -1514166

6 6268938 -0128949 -0675588

6 5451753 0888866 -0106195

6 5648420 2242236 -0335260

6 6674466 2634979 -1264185

1 7946742 -0487129 -1946315

6 4308440 5253760 1681704

6 2925421 5110101 1405362

6 2432963 4054091 0664921

6 3380007 3123290 0149028

6 4749224 3241241 0316194

6 5242091 4305411 1147701

1 2235918 5851807 1798812

6 7037629 5467898 2314677

6 6611713 4437243 1505870

1 8087885 5543246 2580605

1 7325564 3706926 1143956

6 6120102 6425069 2808196

6 4784450 6315204 2498825

1 6471052 7235834 3439469

1 4066491 7033038 2886383

6 7862840 4310960 -2575885

6 6869974 3981256 -1679723

1 7986990 5345559 -2881769

1 6219475 4755361 -1291809

6 8717465 3316808 -3107830

6 8540812 2001614 -2747660

1 9499802 3593227 -3808144

1 9175932 1223913 -3163345

8 2891599 2025196 -0566275

8 4414792 0483690 0732770

15 2868646 0604337 0222952

8 1965198 0576713 1419436

8 2595691 -0446287 -0880940

1 1694549 -1127567 -0674366

6 0977277 3867913 0435907

6 0066058 4014343 1492631

6 0482359 3527568 -0828754

6 -1296221 3798753 1289538

6 -0880340 3296631 -1018645

6 -1782872 3416715 0036527

6 6027011 -1571630 -0408160

S74

6 5959096 -2472794 -1481722

6 5887451 -2069543 0894338

6 5764760 -3834473 -1256106

6 5698689 -3436128 1112695

6 5637898 -4327459 0043148

1 6037549 -2103744 -2497864

1 5921620 -1390749 1738356

1 5487807 -5385949 0218166

1 0425264 4265596 2483702

1 1159995 3429997 -1667698

1 -2835101 3192228 -0103657

6 -1339168 2825064 -2371626

6 -2270634 3934904 2431237

9 -1678692 4405843 3551907

9 -2648351 3060256 -2587320

9 -0651616 3421880 -3372094

9 -1138633 1487539 -2518857

9 -3272377 4797627 2121529

9 -2850892 2760889 2745566

6 5606441 -4784144 -2413856

6 5607192 -3948603 2525646

9 6201811 -5970911 -2168618

9 4297598 -5048153 -2652611

9 6127594 -4289907 -3554311

9 6820485 -4045653 3107211

9 4864843 -3123412 3303954

9 5035507 -5172859 2582618

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-(7-11)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8287415 cm-1)

Electronic energy=-59768407997

Zero-point correction= 1103360 (HartreeParticle)

Thermal correction to Energy= 1202033

Thermal correction to Enthalpy= 1202977

Thermal correction to Gibbs Free Energy= 0947894

Sum of electronic and zero-point Energies= -5975737440

Sum of electronic and thermal Energies= -5975638767

Sum of electronic and thermal Enthalpies= -5975637823

Sum of electronic and thermal Free Energies= -5975892906

Cartesian Coordinates

6 1394596 -1868329 -0236137

6 1966167 -2475524 0919393

8 2395566 -1824295 1962179

8 2146769 -3777404 0934804

6 2857183 -4369340 2046764

1 2930054 -5426401 1794728

1 2284892 -4234006 2966190

1 3847897 -3927488 2155807

7 0549792 -0738281 0079772

6 -0508849 -0742717 0942258

8 -1286101 0210719 1043578

S75

8 -0564070 -1855525 1688056

1 0528231 0045029 -0561626

6 0963905 -2727070 -1392241

6 1893369 -3561881 -2035794

6 -0342683 -2668858 -1901419

6 1523602 -4337230 -3131809

1 2917656 -3605333 -1680215

6 -0708770 -3440594 -3006456

1 -1081222 -2018476 -1444746

6 0217558 -4280956 -3624216

1 2265514 -4972283 -3606850

1 -1725850 -3379438 -3384891

1 -0070337 -4877310 -4485318

6 -1598236 -1922366 2709347

1 -2523117 -2244245 2228981

1 -1753028 -0915171 3104251

6 -1152376 -2890511 3773142

6 0030183 -2667568 4494057

6 -1929523 -4012312 4078679

6 0423639 -3551513 5498091

1 0646891 -1805618 4257375

6 -1542382 -4894560 5090563

1 -2843560 -4196793 3519710

6 -0364152 -4666712 5801082

1 1339602 -3365808 6052202

1 -2157754 -5760502 5317442

1 -0059679 -5351705 6587278

1 2594429 -0831164 1774560

45 -5888239 0279285 -0341060

8 -5200753 0554662 -2260703

6 -3944387 0560221 -2465527

8 -3040325 0425079 -1579722

45 -3584040 0235712 0392062

8 -4309940 0017425 2355321

6 -5549573 -0045653 2568245

8 -6454666 0002837 1655768

8 -5765164 -1776358 -0600601

6 -4680505 -2373609 -0317981

8 -3620559 -1828048 0133712

8 -5881411 2326207 -0032615

6 -4803106 2887264 0340247

8 -3699373 2298872 0580939

6 -6031373 -0173929 3994359

1 -6542192 0750071 4284061

1 -5191702 -0347471 4666748

1 -6754880 -0989922 4072934

6 -4821227 4392189 0487586

1 -4071650 4709920 1213464

1 -5815940 4731874 0780521

1 -4580426 4842162 -0481916

6 -4645201 -3874481 -0506762

1 -3662300 -4182889 -0868729

1 -5428463 -4190464 -1196449

1 -4814471 -4359930 0460649

6 -3470439 0764430 -3885510

1 -2972338 1735889 -3948542

1 -4308255 0731023 -4581754

S76

1 -2731098 0000594 -4139143

6 8262715 1498026 -2628494

6 8076242 0139735 -2270985

6 7195533 -0236984 -1277936

6 6486555 0790705 -0594878

6 6661947 2141052 -0853237

6 7539689 2519583 -1928862

1 8642851 -0622467 -2798835

6 5662222 5171511 1327301

6 4252076 5051738 1241703

6 3646558 4001983 0580867

6 4498796 3048093 -0046414

6 5879233 3149474 -0077566

6 6498492 4209402 0670729

1 3635323 5810340 1715607

6 8456420 5348038 1568942

6 7906627 4323186 0830327

1 9534629 5409485 1683437

1 8551879 3583332 0371607

6 7630539 6317245 2185354

6 6263207 6226210 2066939

1 8077824 7123012 2759533

1 5617243 6954562 2549886

6 8538565 4180553 -3407383

6 7691764 3863975 -2367990

1 8632216 5214258 -3726842

1 7124182 4647576 -1881487

6 9281375 3174035 -4068006

6 9139906 1860512 -3686581

1 9949514 3439726 -4881579

1 9688712 1073985 -4197650

8 3898088 1953889 -0674797

8 5581166 0396179 0389074

15 3980908 0523921 0096462

8 3249754 0479371 1404657

8 3559299 -0510530 -0975393

1 2654038 -1157576 -0685911

6 2169592 3856488 0522291

6 1382714 4024120 1671697

6 1530859 3543628 -0683612

6 -0000473 3856408 1613082

6 0148847 3361894 -0729092

6 -0630721 3503884 0416933

6 6994603 -1672478 -0943488

6 6675329 -2591706 -1953906

6 7154792 -2142390 0365819

6 6528981 -3946810 -1659236

6 7017593 -3502557 0651931

6 6704293 -4413157 -0355067

1 6528056 -2242406 -2969566

1 7402712 -1448478 1161064

1 6609697 -5468759 -0131170

1 1854375 4256507 2619459

1 2111573 3431521 -1590742

1 -1699024 3318577 0388505

6 -0463908 2920527 -2029773

6 -0846004 4011733 2850927

S77

9 -0135780 4494794 3894963

9 -1785825 3178543 -2096983

9 0118745 3524366 -3090834

9 -0302310 1583693 -2217749

9 -1874169 4872479 2638271

9 -1391833 2843824 3242495

6 6112226 -4918737 -2731555

6 7192804 -3965399 2073865

9 6723712 -6113555 -2585211

9 4777072 -5158656 -2683007

9 6388806 -4462972 -3969054

9 8291666 -3427709 2641608

9 6139142 -3593109 2847472

9 7295494 -5306691 2166175

6 -10676490 0178981 -2205664

1 -10449727 1243417 -2363805

8 -9848099 -0648476 -2998348

1 -8931043 -0494642 -2719172

6 -10566601 -0102991 -0702730

1 -11211938 0619540 -0183793

8 -10974525 -1440262 -0459036

1 -11072328 -1551314 0495856

6 -9130645 0065347 -0202164

8 -8182654 0267505 -0962276

8 -9034897 -0078673 1105243

1 -8082504 -0045589 1409845

6 -12134336 -0036683 -2643877

8 -13047251 0577180 -2144770

8 -12295091 -0938226 -3619059

1 -11409355 -1295977 -3823865

-----------------------------------------------------------------------------

Type-I Transition State

re-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-269413 cm-1)

Electronic energy=-73638370971

Zero-point correction= 0972849 (HartreeParticle)

Thermal correction to Energy= 1050579

Thermal correction to Enthalpy= 1051523

Thermal correction to Gibbs Free Energy= 0843051

Sum of electronic and zero-point Energies= -7362864248

Sum of electronic and thermal Energies= -7362786518

Sum of electronic and thermal Enthalpies= -7362785574

Sum of electronic and thermal Free Energies= -7362994046

Cartesian Coordinates

1 -0209116 -0295448 -1365802

6 3753898 5443156 0923844

6 2377440 5494650 1247633

6 1462915 4592914 0736926

6 1948897 3593848 -0156355

6 3261655 3559671 -0596825

6 4215574 4463964 -0012671

1 2029875 6283635 1908363

S78

6 4744055 1915941 -3750429

6 4667212 0559985 -3346419

6 4065849 0180397 -2162463

6 3514589 1207920 -1344225

6 3683580 2554038 -1612484

6 4262521 2938460 -2870674

1 5117528 -0198239 -3980876

6 4878373 4609885 -4531331

6 4338093 4289894 -3304984

1 4916694 5648282 -4846912

1 3950576 5073771 -2665043

6 5377959 3599852 -5386813

6 5310283 2281023 -5001610

1 5805254 3868079 -6348247

1 5680758 1494758 -5653887

6 6486368 5287653 0308006

6 5609967 4407358 -0287824

1 7547641 5219060 0088078

1 5987283 3652239 -0966438

6 6020999 6275606 1207582

6 4681232 6347543 1508944

1 6723543 6965933 1664486

1 4310351 7091414 2209003

8 2794168 0834928 -0206871

8 1047698 2650122 -0645127

15 1174464 1073055 -0225056

8 0619413 0347234 -1482610

8 0601479 0727885 1106024

1 -0581682 -0659961 1780335

6 4115790 -1238768 -1726238

6 3806423 -2279657 -2613631

6 4593220 -1565399 -0448369

6 3984227 -3610779 -2232903

6 4783551 -2896629 -0080859

6 4480629 -3929105 -0968162

6 0026202 4757067 1080182

6 -0350132 5007003 2405971

6 -0961028 4799075 0081758

6 -1671920 5324046 2726204

6 -2275080 5128525 0406634

6 -2639601 5400454 1728627

1 0393763 4959253 3193526

1 -0698141 4598018 -0949470

1 -3661758 5663160 1975234

1 3425417 -2049771 -3602264

1 4836597 -0777802 0254507

1 4628564 -4963176 -0678482

6 5410860 -3220516 1250496

6 3603601 -4733388 -3162967

9 3425906 -4308925 -4429886

9 4965012 -4392543 1743171

9 6755144 -3314738 1150730

9 5152539 -2261940 2173131

9 4544325 -5701016 -3180668

9 2447122 -5324153 -2771912

6 -2054930 5533209 4168781

6 -3322227 5257979 -0669169

S79

9 -3152848 6309749 4288581

9 -2326328 4361164 4782903

9 -1058287 6122158 4866064

9 -3616963 6553613 -0916323

9 -2934121 4702892 -1832268

9 -4481740 4661506 -0296112

6 -5547159 0230935 2199615

6 -4611542 -0797286 2213758

6 -3265751 -0555145 1861845

6 -2886286 0749979 1481274

6 -3836147 1767731 1454452

6 -5163200 1517195 1814644

1 -6576318 0026984 2478642

1 -4912507 -1801464 2495217

1 -1859997 0969734 1204481

1 -3545463 2762065 1140556

1 -5892742 2320743 1786202

6 -2357394 -1682590 1880588

1 -2770540 -2632340 2192507

7 -1025542 -1559478 1991892

6 -0135984 -2577074 2402112

6 -0530712 -3915084 2554158

6 1183600 -2208126 2707009

6 0369877 -4855207 3044258

1 -1518452 -4248434 2258972

6 2087693 -3154012 3187004

1 1494571 -1176464 2573305

6 1670691 -4471215 3369454

1 0060676 -5887164 3163584

1 3105263 -2863613 3415001

35 2885198 -5771288 4060184

6 -3070230 -2496926 -0476144

6 -1726181 -2195102 -0865685

8 -1400593 -1055312 -1288663

8 -0809232 -3168459 -0683172

6 0527888 -2937150 -1144572

1 0972020 -3922584 -1275504

1 0524784 -2401174 -2095184

1 1100355 -2371468 -0404615

7 -3997851 -1481404 -0850949

6 -4725703 -1559410 -2016796

8 -4867877 -2547722 -2711832

8 -5305514 -0348379 -2254015

1 -3778680 -0534409 -0567372

6 -3639809 -3802575 -0104186

6 -2919255 -5019543 -0082972

6 -4997263 -3857685 0292803

6 -3523137 -6207926 0324515

1 -1886763 -5035889 -0400609

6 -5591025 -5048205 0703039

1 -5587919 -2950089 0267323

6 -4859878 -6236824 0726040

1 -2938885 -7124594 0316692

1 -6637134 -5045619 0998088

1 -5323683 -7167200 1040241

6 -6162022 -0273541 -3418613

1 -6027884 0742856 -3796209

S80

1 -5801175 -0990356 -4159187

6 -7609896 -0528970 -3072459

6 -8497207 0539538 -2898328

6 -8084088 -1840054 -2914980

6 -9835675 0309462 -2574875

1 -8137307 1558591 -3019934

6 -9420378 -2070689 -2588702

1 -7394022 -2668524 -3043292

6 -10299398 -0997672 -2419188

1 -10514198 1148324 -2446622

1 -9778255 -3089929 -2471720

1 -11341102 -1180251 -2169965

-----------------------------------------------------------------------------

Type-II Transition State

re-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4790537 cm-1)

Electronic energy=-84970027578

Zero-point correction= 1183553 (HartreeParticle)

Thermal correction to Energy= 1284210

Thermal correction to Enthalpy= 1285154

Thermal correction to Gibbs Free Energy= 1030534

Sum of electronic and zero-point Energies= -8495819205

Sum of electronic and thermal Energies= -8495718548

Sum of electronic and thermal Enthalpies= -8495717604

Sum of electronic and thermal Free Energies= -8495972224

Cartesian Coordinates

1 -0254694 0574314 0508007

6 -6913090 0267896 -3002602

6 -6754077 -0784977 -2069443

6 -5533256 -1080705 -1492760

6 -4410067 -0286701 -1876027

6 -4476375 0658775 -2886624

6 -5760943 1002246 -3431181

1 -7620882 -1391336 -1822767

6 -1603171 1852086 -5158018

6 -0881408 2628365 -4217675

6 -1260775 2711539 -2893361

6 -2415690 1988052 -2484075

6 -3223249 1301877 -3374547

6 -2798437 1180372 -4743132

1 -0012835 3186108 -4557135

6 -3023847 0276030 -6995138

6 -3482308 0380586 -5700173

1 -3559114 -0347641 -7705141

1 -4369538 -0163209 -5399231

6 -1860282 0966181 -7408789

6 -1165650 1735861 -6505018

1 -1514029 0878125 -8434164

1 -0262523 2260997 -6804667

6 -7202879 2372260 -4838020

6 -5949500 2067568 -4353872

1 -7323638 3196949 -5534305

S81

1 -5093511 2653562 -4666836

6 -8335267 1626144 -4434073

6 -8189773 0596300 -3533961

1 -9315859 1874444 -4828783

1 -9052470 0022281 -3206155

8 -2752767 1986993 -1134966

8 -3192740 -0533807 -1259521

15 -2493073 0595442 -0289346

8 -1015829 0205732 -0349791

8 -3168366 0757150 1039306

1 -2330361 0905010 2628184

6 -0519465 3620361 -1977435

6 0862056 3486789 -1794783

6 -1178792 4706427 -1384431

6 1571050 4447969 -1068103

6 -0463942 5659659 -0660530

6 0918031 5542123 -0503375

6 -5407475 -2255518 -0593187

6 -6420731 -2562909 0326981

6 -4328413 -3145548 -0716379

6 -6374388 -3742669 1070696

6 -4286506 -4319305 0033551

6 -5312672 -4635335 0923596

1 -7252165 -1880531 0462962

1 -3529953 -2930798 -1414372

1 1378735 2623590 -2200439

1 -2250345 4817189 -1507610

1 1471290 6284887 0058526

6 -1174788 6875559 -0128592

6 3068108 4334710 -0959757

9 3472074 3048463 -0868417

9 -0558009 7388878 0955480

9 -1240041 7857954 -1053537

9 -2453837 6592332 0227430

9 3687748 4860667 -2043877

9 3551949 4983261 0126208

6 -7430878 -4020961 2106060

6 -3090299 -5227526 -0078603

9 -7659718 -5343959 2247305

9 -7053351 -3555876 3322687

9 -8605910 -3430245 1805751

9 -3408777 -6514429 0177065

9 -2548283 -5183590 -1321761

9 -2118062 -4876803 0788077

6 -1756166 -3397065 5307695

6 -1174363 -2150613 5100470

6 -1711004 -1257431 4146403

6 -2839498 -1654076 3396135

6 -3421365 -2897829 3624632

6 -2885622 -3770578 4576354

1 -1334472 -4070113 6047627

1 -0310356 -1852258 5684080

1 -3270980 -0991033 2652540

1 -4314095 -3177393 3077699

1 -3351678 -4735859 4750443

6 -1112977 0064697 4050138

1 -0379377 0312855 4805632

S82

7 -1695916 1090600 3424257

6 -1447557 2458038 3677805

6 -0762155 2903057 4818389

6 -1973620 3399591 2779771

6 -0591682 4266185 5046358

1 -0372718 2204371 5549617

6 -1810940 4762301 3012435

1 -2511999 3055518 1902517

6 -1117589 5190020 4144718

1 -0064889 4606418 5930518

1 -2220476 5481925 2315761

35 -0889194 7055416 4470157

6 0955201 -0692057 2743375

6 1093515 0635892 2256363

8 0471637 1140052 1267797

8 1899432 1455014 2943581

6 2125595 2764389 2392110

1 2816199 3246535 3084076

1 2575084 2672422 1404687

1 1193068 3328565 2329941

7 0334448 -1591265 1828924

6 0924591 -2003613 0663277

8 1857876 -1423442 0122781

8 0306806 -3109331 0211716

1 -0409982 -2191315 2165172

6 1764938 -1290578 3822289

6 2280556 -0554465 4916360

6 1975997 -2687622 3836702

6 2972862 -1183153 5948106

1 2149386 0518827 4949170

6 2673433 -3310030 4871344

1 1598013 -3294977 3022812

6 3176696 -2565737 5937782

1 3357331 -0584060 6769531

1 2820669 -4386128 4838016

1 3717871 -3050199 6745125

6 0776473 -3724586 -1021785

1 -0113303 -3828129 -1646080

1 1492467 -3056723 -1501020

6 1389996 -5073193 -0730015

6 0681772 -6250938 -0996241

6 2679406 -5161905 -0182609

6 1248193 -7498793 -0726766

1 -0319144 -6190123 -1411784

6 3240331 -6409239 0093628

1 3245257 -4258030 0021197

6 2528553 -7580563 -0178815

1 0687443 -8404320 -0941555

1 4239337 -6467619 0517601

1 2970942 -8550172 0032917

45 6184133 -0762660 -1734650

8 6481070 0760521 -0377452

6 5554735 1040125 0448276

8 4413391 0479951 0515110

45 3975947 -1049872 -0815776

8 3693478 -2570156 -2199203

6 4643120 -2875510 -2993097

S83

8 5782413 -2316488 -3041842

8 5389941 0563045 -3098049

6 4142643 0806721 -3059252

8 3305842 0323493 -2231101

8 6876832 -2113537 -0331748

6 6047255 -2642462 0471920

8 4793690 -2417695 0511871

6 4371702 -3999963 -3967136

1 5287276 -4290154 -4482585

1 3946569 -4852374 -3431285

1 3630668 -3667527 -4701127

6 6593152 -3654331 1455322

1 5933956 -3739006 2320083

1 6655856 -4630396 0961643

1 7600742 -3369556 1763490

6 3617270 1785515 -4087484

1 4197905 1706153 -5008129

1 2560142 1598827 -4284735

1 3733446 2802213 -3698858

6 5825476 2159149 1429559

1 5390066 1914225 2400539

1 6898087 2332728 1521530

1 5347958 3072460 1061693

1 -5288179 -5560565 1486977

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-re-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4782998 cm-1)

Electronic energy=-91044204645

Zero-point correction= 1300690 (HartreeParticle)

Thermal correction to Energy= 1413158

Thermal correction to Enthalpy= 1414102

Thermal correction to Gibbs Free Energy= 1129388

Sum of electronic and zero-point Energies= -9103119775

Sum of electronic and thermal Energies= -9103007307

Sum of electronic and thermal Enthalpies= -9103006363

Sum of electronic and thermal Free Energies= -9103291077

Cartesian Coordinates

1 1263169 0572277 -0581172

6 6997593 0087762 4299933

6 7008564 -0965318 3353971

6 5931879 -1225970 2527209

6 4778616 -0394746 2660815

6 4658171 0556991 3660809

6 5805759 0862875 4469760

1 7888000 -1600428 3299501

6 1409282 1876231 5256264

6 0933950 2663409 4178243

6 1590246 2714431 2965184

6 2781006 1949568 2817667

6 3352700 1246855 3864532

6 2639391 1156684 5109908

S84

1 0034326 3256136 4320634

6 2342593 0272488 7361846

6 3070523 0343388 6194374

1 2688999 -0362025 8172359

1 3978721 -0238092 6092337

6 1145920 1011456 7514628

6 0690797 1794479 6479588

1 0586432 0950268 8443210

1 -0233492 2357879 6577346

6 6956307 2194176 6154860

6 5827383 1928458 5411082

1 6952265 3019399 6860893

1 4945165 2545923 5531668

6 8123075 1407854 6004817

6 8140207 0377155 5094215

1 9003227 1626102 6602059

1 9033174 -0227676 4960063

8 3401824 1924893 1574590

8 3714002 -0607293 1797972

15 3280674 0534220 0694781

8 1812241 0201025 0435313

8 4234775 0658688 -0454552

1 3768598 0818767 -2188965

6 1089764 3628271 1902705

6 -0222884 3524729 1427698

6 1889960 4688690 1453835

6 -0734041 4489605 0554694

6 1372589 5645906 0582309

6 0054294 5558318 0131997

6 5970871 -2399482 1617661

6 7153824 -2738711 0944148

6 4867013 -3258885 1496656

6 7241935 -3920658 0207767

6 4961303 -4435305 0755121

6 6150174 -4783567 0114738

1 8012833 -2079398 0997792

1 3939314 -3019895 1999933

1 -0836165 2680187 1722416

1 2912615 4775939 1803386

1 -0344438 6304824 -0544262

6 2211074 6837765 0202682

6 -2175961 4412365 0132279

9 -2588671 3135770 -0032443

9 1856138 7343708 -0995939

9 2095563 7834423 1107180

9 3529357 6522709 0138048

9 -2997113 4966189 1059704

9 -2403976 5060187 -1033772

6 8495353 -4230281 -0565906

6 3747886 -5314001 0600953

9 8699004 -5559425 -0682689

9 8424907 -3731648 -1825813

9 9592315 -3694321 0007974

9 4083786 -6606483 0401548

9 2956293 -5267035 1702455

9 2988448 -4932627 -0446081

6 3732137 -3487764 -4920346

S85

6 3124558 -2239024 -4839186

6 3464588 -1341521 -3802603

6 4421669 -1735589 -2842256

6 5035709 -2980581 -2945822

6 4695357 -3858033 -3979689

1 3463450 -4164210 -5725661

1 2395451 -1942364 -5585039

1 4699932 -1068150 -2032722

1 5805571 -3256528 -2235082

1 5185909 -4823984 -4054842

6 2872907 -0012119 -3837434

1 2327290 0243695 -4735986

7 3331082 1009401 -3106956

6 3179286 2378280 -3418495

6 2759053 2825641 -4680331

6 3534285 3318948 -2438910

6 2678787 4189461 -4950049

1 2511227 2127853 -5471653

6 3462935 4681968 -2711745

1 3870591 2973354 -1466587

6 3032144 5112143 -3966868

1 2357303 4530627 -5927419

1 3740899 5400227 -1951557

35 2931302 6977793 -4349573

6 0576009 -0714017 -3008855

6 0344175 0620867 -2578475

8 0731925 1133386 -1479937

8 -0275648 1438972 -3437336

6 -0590386 2763331 -2971529

1 -1083824 3248329 -3813875

1 -1264148 2701457 -2118096

1 0316233 3305952 -2697325

7 0963185 -1605818 -1967525

6 0111643 -1996691 -0965944

8 -0924392 -1415661 -0675189

8 0603235 -3092103 -0356778

1 1759677 -2214450 -2117277

6 0006797 -1319376 -4230311

6 -0248301 -0595681 -5419966

6 -0218348 -2713467 -4269850

6 -0706930 -1234183 -6569492

1 -0098941 0475553 -5438362

6 -0682591 -3345418 -5422771

1 -0036615 -3310524 -3384089

6 -0928088 -2613931 -6584255

1 -0893690 -0644851 -7463502

1 -0851226 -4418719 -5406825

1 -1286348 -3106032 -7483623

6 -0171222 -3693708 0719139

1 0545334 -3849075 1528009

1 -0943931 -2991821 1033817

6 -0768489 -5005966 0269683

6 -0159736 -6219457 0612054

6 -1940634 -5024625 -0502159

6 -0710037 -7433828 0196885

1 0749297 -6212318 1205206

6 -2486350 -6239119 -0920270

S86

1 -2426800 -4091705 -0769440

6 -1874838 -7446130 -0571297

1 -0228380 -8367877 0472723

1 -3396540 -6243948 -1514293

1 -2305626 -8389917 -0894385

45 -5601033 -0545224 0169026

8 -5536168 0974149 -1229746

6 -4434455 1224042 -1817144

8 -3326377 0633429 -1618153

45 -3242551 -0904091 -0223838

8 -3324401 -2419087 1192822

6 -4435803 -2694710 1748586

8 -5540072 -2097385 1545660

8 -5081366 0804415 1673515

6 -3839553 1007493 1939781

8 -2876849 0479316 1325416

8 -5994740 -1901977 -1325588

6 -5018288 -2450462 -1928378

8 -3783994 -2257045 -1686513

6 -4430926 -3836469 2740460

1 -5439477 -4040925 3099578

1 -4010247 -4725466 2262557

1 -3782677 -3580477 3584118

6 -5357946 -3396625 -3057659

1 -4544307 -4104906 -3219364

1 -6292906 -3918090 -2845713

1 -5493253 -2812850 -3974481

6 -3539575 1978127 3058768

1 -4297868 1906455 3841205

1 -2550577 1777913 3473172

1 -3557847 2996341 2657148

6 -4441954 2347054 -2831322

1 -3824860 2073973 -3689946

1 -5461666 2569374 -3146962

1 -4008040 3240236 -2371325

1 6225838 -5710247 -0441361

6 -10655545 -0230703 0990154

1 -10607168 0309344 0033336

8 -10282434 -1586122 0837343

1 -9360148 -1601985 0534421

6 -9791804 0532745 2000608

1 -10136066 1576591 2006271

8 -9938232 -0074553 3274763

1 -9524086 0504282 3928373

6 -8311993 0501772 1613665

8 -7886809 -0169066 0671803

8 -7566743 1226975 2423940

1 -6593205 1137337 2205870

6 -12120207 -0183718 1455236

8 -12700290 0861182 1631254

8 -12687600 -1382731 1629119

1 -12001001 -2051535 1439869

-----------------------------------------------------------------------------

Type-I Transition State

si-si-(7-10)Dagger

S87

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2713016 cm-1)

Electronic energy=-73638391856

Zero-point correction= 0970854 (HartreeParticle)

Thermal correction to Energy= 1048577

Thermal correction to Enthalpy= 1049521

Thermal correction to Gibbs Free Energy= 0845156

Sum of electronic and zero-point Energies= -7362868332

Sum of electronic and thermal Energies= -7362790609

Sum of electronic and thermal Enthalpies= -7362789665

Sum of electronic and thermal Free Energies= -7362994029

Cartesian Coordinates

6 2092686 -3312979 -1003153

6 1294533 -2303007 -1615749

8 1387710 -1079026 -1300106

8 0403059 -2719669 -2535310

6 -0285954 -1738500 -3325551

1 -0687792 -2287419 -4177328

1 0404824 -0964378 -3666472

1 -1099951 -1279241 -2760856

7 3224247 -2804728 -0311007

6 4317097 -2302698 -0966359

8 4393831 -2036169 -2148923

8 5339494 -2152297 -0068893

1 3356954 -3029252 0667395

6 2113719 -4750542 -1337973

6 1059347 -5439821 -1986209

6 3218594 -5532759 -0925314

6 1121420 -6812608 -2211958

1 0192700 -4891609 -2326778

6 3271262 -6907274 -1150489

1 4056137 -5050786 -0435148

6 2223892 -7563204 -1796166

1 0295069 -7300471 -2722984

1 4145128 -7464523 -0823195

1 2265036 -8633545 -1974865

6 6579634 -1685668 -0624185

1 6363850 -0917503 -1371904

1 7078105 -2513033 -1143202

6 7450041 -1143584 0482491

6 6895874 -0467525 1576901

6 8841900 -1259614 0392760

6 7720091 0094176 2553266

1 5818115 -0393224 1666805

6 9667362 -0697995 1368479

1 9283481 -1791943 -0446537

6 9108575 -0017185 2451354

1 7272256 0626071 3387280

1 10746015 -0797287 1284281

1 9749666 0420108 3211550

1 0497043 -0185300 -1343936

6 -4246405 4890799 1515565

6 -4735479 3566783 1629078

6 -4079472 2495945 1059078

6 -2921626 2755103 0272950

S88

6 -2433102 4036291 0064145

6 -3059359 5134819 0752624

1 -5627459 3387139 2222896

6 -0050053 5435943 -2618272

6 1146943 4809984 -2193882

6 1170527 3873015 -1177793

6 -0065831 3579568 -0531743

6 -1243421 4256512 -0805949

6 -1270874 5162311 -1922119

1 2075694 5085364 -2684720

6 -2444810 6619498 -3481759

6 -2465301 5769078 -2398076

1 -3371587 7062676 -3834106

1 -3404645 5544587 -1907023

6 -1230605 6916937 -4144598

6 -0059345 6334491 -3719731

1 -1229158 7594722 -4992897

1 0878036 6541245 -4229213

6 -3174757 7480100 1410801

6 -2536674 6458630 0742557

1 -2749982 8479465 1392923

1 -1616303 6661746 0209603

6 -4371545 7241372 2126685

6 -4890502 5969297 2180542

1 -4866445 8058390 2642989

1 -5795486 5763761 2746073

8 -0082030 2574967 0438569

8 -2325630 1678557 -0374898

15 -0819004 1171244 0024310

8 -0264120 0667962 -1322205

8 -0817363 0242201 1196391

1 -0808181 -1658810 0953416

6 2460572 3268244 -0756812

6 3428005 2936759 -1714740

6 2784874 3106045 0600244

6 4692929 2489771 -1330047

6 4044902 2646012 0976856

6 5014875 2344081 0017525

6 -4598812 1117580 1300248

6 -3955442 0257659 2200507

6 -5795610 0701682 0707013

6 -4517941 -0981195 2513593

6 -6338792 -0550306 1006388

6 -5709596 -1395633 1918206

1 -3019281 0557337 2657882

1 -6306926 1359450 0011695

1 -6140813 -2358176 2162445

1 3192212 3016619 -2770033

1 2059484 3355714 1363394

1 5995719 1993032 0315840

6 4359393 2444967 2435576

6 5734136 2245986 -2391617

9 6700328 1398561 -1971155

9 5640910 2759840 2724031

9 3566653 3185422 3236620

9 4188468 1147511 2810607

9 5196699 1734896 -3515847

S89

9 6352745 3399912 -2739450

6 -3797174 -1883532 3480989

6 -7581200 -0992164 0280105

9 -2716944 -2467120 2905642

9 -3342997 -1200411 4552534

9 -4589206 -2877470 3933756

9 -8504293 -0006602 0227653

9 -7298714 -1326913 -1003434

9 -8158120 -2064485 0856479

6 0300386 -3373957 0927615

7 -0770688 -2635000 0629632

6 -1881818 -3059688 -0136828

6 -2842089 -2101662 -0494166

6 -2077393 -4397000 -0515164

6 -3971115 -2466655 -1224948

1 -2718784 -1071262 -0184353

6 -3201295 -4760940 -1249995

1 -1363839 -5168835 -0254951

6 -4143905 -3795740 -1604313

1 -4717155 -1724889 -1482133

1 -3345332 -5795284 -1540502

35 -5684511 -4304698 -2605940

1 0279412 -4404572 0600934

6 1255846 -3034549 1963504

6 2074207 -4076410 2456457

6 1419368 -1732949 2483923

6 3010588 -3828586 3456605

1 1966999 -5077763 2049202

6 2365915 -1495996 3476064

1 0820453 -0908534 2111810

6 3158463 -2537135 3969518

1 3626140 -4640480 3831492

1 2501026 -0487389 3851497

1 3894284 -2340769 4743372

-----------------------------------------------------------------------------

Type-II Transition State

si-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1880612 cm-1)

Electronic energy=-8496994535

Zero-point correction= 1183153 (HartreeParticle)

Thermal correction to Energy= 1284144

Thermal correction to Enthalpy= 1285088

Thermal correction to Gibbs Free Energy= 1028673

Sum of electronic and zero-point Energies= -8495811382

Sum of electronic and thermal Energies= -8495710391

Sum of electronic and thermal Enthalpies= -8495709447

Sum of electronic and thermal Free Energies= -8495965862

Cartesian Coordinates

6 1224898 -2196105 1303991

6 0505842 -1610543 0218464

8 0204019 -0382212 0190546

8 0134316 -2445818 -0768762

S90

6 -0197859 -1869157 -2044609

1 -0298421 -2719018 -2719877

1 0614237 -1217540 -2376970

1 -1136571 -1314189 -2005817

7 1944943 -1247605 2081668

6 2951017 -0488896 1574132

8 3250748 -0436008 0382689

8 3554028 0215630 2552121

1 1792310 -1181664 3081550

6 1657579 -3601524 1413595

6 0972783 -4682983 0808844

6 2759802 -3926207 2236671

6 1383303 -5998801 1005104

1 0118518 -4488437 0174502

6 3162046 -5246346 2433797

1 3320188 -3129868 2712107

6 2479607 -6296904 1819534

1 0835266 -6801165 0517652

1 4020253 -5450119 3068743

1 2791128 -7325878 1973531

6 4641413 1083735 2144652

1 4343049 1613423 1236072

1 5509732 0469075 1895924

6 4936417 2043261 3268331

6 3902003 2661208 3984018

6 6261183 2375522 3571588

6 4188918 3600865 4974443

1 2872017 2397412 3769885

6 6550202 3317657 4561154

1 7071337 1895453 3028093

6 5514616 3933762 5264765

1 3373761 4078882 5509364

1 7584218 3564967 4784853

1 5737917 4666177 6035361

1 -0803278 0193743 -0375645

6 -7499579 3556642 -0526772

6 -7568184 2173972 -0228876

6 -6456799 1358405 -0283707

6 -5229093 1927094 -0726125

6 -5116019 3253029 -1115961

6 -6253132 4120219 -0950072

1 -8516219 1755149 0097052

6 -2499547 5033820 -3309606

6 -1397229 4981350 -2422866

6 -1443400 4288497 -1227543

6 -2671453 3647896 -0892245

6 -3825608 3776454 -1647532

6 -3738011 4424713 -2928268

1 -0489757 5511706 -2695954

6 -4677727 5075153 -5079636

6 -4813743 4453847 -3857492

1 -5509865 5075151 -5777451

1 -5747157 3966478 -3602506

6 -3464059 5707999 -5438290

6 -2398377 5684783 -4569323

1 -3374353 6199715 -6402211

1 -1455056 6152741 -4837909

S91

6 -7309583 6317361 -0984542

6 -6193901 5527462 -1153397

1 -7234893 7389978 -1137462

1 -5252669 5984349 -1432640

6 -8548872 5749249 -0606105

6 -8636787 4396203 -0377676

1 -9420989 6384296 -0483253

1 -9575640 3947243 -0064660

8 -2714838 2879827 0273386

8 -4130261 1081719 -0854348

15 -2814624 1256989 0103989

8 -1682068 0744262 -0812633

8 -2976925 0631033 1451540

1 -2424609 -1135756 1754970

6 -0262737 4283731 -0326106

6 1027973 4197060 -0865281

6 -0393616 4457838 1060972

6 2153577 4308980 -0049492

6 0736021 4555813 1872438

6 2019704 4492476 1325946

6 -6591654 -0073960 0112930

6 -6038940 -0549139 1310949

6 -7360865 -0942313 -0668666

6 -6278116 -1861125 1720552

6 -7573541 -2262890 -0263732

6 -7043776 -2726963 0937407

1 -5418215 0101344 1916332

1 -7795282 -0587239 -1597261

1 -7213477 -3749388 1252170

1 1159178 4028000 -1927736

1 -1376750 4533171 1507088

1 2894532 4572459 1960618

6 0568380 4697829 3362274

6 3520456 4318060 -0682283

9 4467032 3823607 0145939

9 1545206 5449982 3912857

9 -0613636 5256739 3691650

9 0614227 3489022 3987412

9 3548607 3600469 -1824275

9 3903463 5578220 -1000207

6 -5754685 -2339659 3049513

6 -8316915 -3199086 -1179232

9 -4640502 -1672584 3423704

9 -6666605 -2168530 4032629

9 -5449032 -3656596 3022193

9 -9352022 -2581050 -1790896

9 -7507208 -3666429 -2158767

9 -8808944 -4268615 -0522437

6 -1030136 -2385849 2589872

7 -2068220 -2101606 1798593

6 -2708687 -3039732 0949566

6 -3378188 -2582537 -0194055

6 -2726587 -4409315 1251850

6 -4035793 -3478843 -1033481

1 -3388371 -1527622 -0437016

6 -3369076 -5308480 0405964

1 -2260949 -4783641 2156264

S92

6 -4018674 -4840458 -0735822

1 -4563004 -3118202 -1908636

1 -3379790 -6365616 0644680

35 -4907907 -6073838 -1885840

1 -0704184 -3417745 2588345

6 -0596125 -1555624 3697771

6 0234753 -2155508 4671148

6 -0940847 -0194926 3839010

6 0689040 -1421856 5763856

1 0517859 -3198683 4562012

6 -0472649 0530814 4930620

1 -1563483 0296928 3099537

6 0335998 -0076036 5896578

1 1319279 -1898537 6508342

1 -0725109 1582143 5017163

1 0695915 0498894 6744363

45 4947036 -0942412 -1105281

8 5429635 1055251 -1383802

6 6336076 1357762 -2225602

8 6992659 0541184 -2946938

45 6631368 -1483603 -2739821

8 6192832 -3481205 -2442308

6 5277772 -3787883 -1611194

8 4594054 -2973158 -0913533

8 3576050 -0851696 -2661577

6 3981515 -1079744 -3846512

8 5170145 -1366405 -4193774

8 6433001 -1082557 0346301

6 7621889 -1368982 -0014641

8 8015278 -1570571 -1204420

6 4955785 -5257974 -1459371

1 4319622 -5566451 -2296019

1 4421239 -5439061 -0526491

1 5874329 -5846873 -1505058

6 8652568 -1514857 1084018

1 8432496 -0833799 1908156

1 9653756 -1333959 0690898

1 8611458 -2538808 1470992

6 2939662 -1028933 -4943933

1 3417689 -0922379 -5918157

1 2246622 -0204247 -4764227

1 2365648 -1961705 -4933268

6 6644164 2829037 -2396547

1 7605040 2960799 -2894404

1 6638070 3325105 -1424281

1 5857287 3288616 -3001914

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-si-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1783170 cm-1)

Electronic energy=-91044118311

Zero-point correction= 1299863 (HartreeParticle)

Thermal correction to Energy= 1412880

Thermal correction to Enthalpy= 1413825

S93

Thermal correction to Gibbs Free Energy= 1125092

Sum of electronic and zero-point Energies= -9103111968

Sum of electronic and thermal Energies= -9102998951

Sum of electronic and thermal Enthalpies= -9102998007

Sum of electronic and thermal Free Energies= -9103286739

Cartesian Coordinates

6 0207408 -1471668 2401759

6 -0288414 -1225979 1085071

8 -0697107 -0086849 0718114

8 -0331735 -2287213 0259910

6 -0389391 -2036952 -1156413

1 -0228674 -3010255 -1620205

1 0408625 -1346898 -1442552

1 -1359554 -1638530 -1457396

7 0646489 -0296960 3071640

6 1649228 0490149 2599692

8 2171944 0373987 1495287

8 1977158 1436079 3506875

1 0301454 -0080440 4000008

6 0737452 -2752582 2906842

6 0286644 -4016389 2456550

6 1682611 -2750199 3957295

6 0771282 -5197201 3013264

1 -0441703 -4072604 1658631

6 2161462 -3935695 4512779

1 2061569 -1805385 4329177

6 1712618 -5171464 4046525

1 0403695 -6148554 2637059

1 2895506 -3888296 5312811

1 2083794 -6095528 4479897

6 3074619 2309401 3146805

1 2983378 2568780 2088912

1 4013298 1761459 3268582

6 3024236 3536192 4020117

6 1809798 4183987 4284022

6 4207003 4081781 4530198

6 1783156 5361810 5030924

1 0884489 3757203 3912493

6 4182468 5262046 5276711

1 5153291 3580567 4341268

6 2970490 5906231 5527560

1 0834082 5856672 5213553

1 5109600 5673333 5666122

1 2949651 6823907 6108511

1 -1570591 0200671 -0186332

6 -8287229 2446260 -2620932

6 -8303161 1166935 -2013584

6 -7143691 0528763 -1624716

6 -5901411 1158798 -1916452

6 -5814499 2369359 -2587385

6 -7030444 3077562 -2890547

1 -9260643 0696076 -1808842

6 -2903788 3957502 -4547219

6 -2041259 4249519 -3463127

6 -2315234 3841773 -2171086

S94

6 -3537015 3140786 -1953325

6 -4483882 2939062 -2944341

6 -4144808 3288193 -4297756

1 -1137363 4818065 -3661317

6 -4592125 3304093 -6692479

6 -4965461 2960421 -5411602

1 -5230192 3033332 -7528509

1 -5889336 2419028 -5247394

6 -3383902 4000507 -6931407

6 -2558158 4317617 -5878300

1 -3106934 4271580 -7945694

1 -1618929 4837139 -6048566

6 -8237878 5035575 -3698268

6 -7048920 4398367 -3419723

1 -8224138 6047042 -4093506

1 -6112230 4913186 -3594006

6 -9476339 4391415 -3467621

6 -9496476 3124244 -2934257

1 -10405029 4904468 -3698408

1 -10439466 2624154 -2730211

8 -3798864 2660448 -0668610

8 -4734790 0473566 -1589634

15 -3718456 1042825 -0440358

8 -2355702 0505792 -0931741

8 -4150297 0717963 0952847

1 -3503598 -0848457 1798485

6 -1380010 4187054 -1069617

6 0004096 4138423 -1284900

6 -1844502 4653818 0170918

6 0896454 4571273 -0303427

6 -0946528 5071296 1151703

6 0430751 5045202 0921557

6 -7239374 -0788653 -0929843

6 -6972695 -0905067 0441904

6 -7688732 -1912935 -1629843

6 -7182324 -2120084 1095247

6 -7868351 -3133428 -0973288

6 -7629160 -3241480 0394011

1 -6594251 -0052011 0993486

1 -7896900 -1836601 -2692033

1 -7774075 -4186831 0901892

1 0390747 3748328 -2219524

1 -2907605 4705904 0366526

1 1124485 5375821 1685449

6 -1464798 5522994 2491392

6 2369614 4604314 -0613984

9 3125940 4516535 0505813

9 -0707105 6507791 3021253

9 -2733495 5973374 2423948

9 -1459307 4505256 3395678

9 2737411 3605154 -1440068

9 2715737 5764263 -1223461

6 -6978799 -2211504 2584892

6 -8250528 -4345475 -1780504

9 -6016794 -1364555 3013860

9 -8107552 -1899877 3260363

9 -6622546 -3458123 2968017

S95

9 -9200896 -4054038 -2696816

9 -7185458 -4827291 -2464688

9 -8718250 -5346330 -1008527

6 -2247092 -1682234 3189599

7 -3092856 -1722919 2154797

6 -3446046 -2908265 1460987

6 -3820278 -2831808 0112152

6 -3469815 -4151674 2109395

6 -4189653 -3980665 -0583814

1 -3819267 -1878863 -0402159

6 -3821077 -5303516 1411603

1 -3239742 -4228520 3165890

6 -4176105 -5214094 0066112

1 -4493282 -3915700 -1621979

1 -3837368 -6261630 1918082

35 -4668934 -6791651 -0884213

1 -1855974 -2637245 3515740

6 -2159309 -0574816 4123528

6 -1541293 -0822150 5370157

6 -2638723 0722045 3844639

6 -1424802 0192258 6317017

1 -1157365 -1815078 5588093

6 -2507671 1730546 4795113

1 -3106203 0946055 2891855

6 -1908031 1472236 6031385

1 -0956021 -0015042 7274102

1 -2860038 2729452 4561625

1 -1811327 2265957 6765884

45 4168104 -0304032 0440620

8 4736092 1681357 0064352

6 5796275 1929035 -0566556

8 6609558 1036123 -1011255

45 6194746 -0990283 -0683995

8 5673388 -2941678 -0300292

6 4585926 -3172731 0323678

8 3765199 -2300358 0747663

8 3205737 -0416044 -1398088

6 3875940 -0755345 -2423187

8 5115739 -1041628 -2451805

8 5261726 -0246099 2210351

6 6495742 -0556739 2178585

8 7160928 -0884787 1146441

6 4230981 -4623931 0556970

1 3844719 -5047429 -0376396

1 3467477 -4711532 1330247

1 5127145 -5185580 0829607

6 7236566 -0568303 3498486

1 6771083 0119111 4206362

1 8286894 -0314760 3346017

1 7188451 -1579165 3917712

6 3128886 -0857939 -3736134

1 3768557 -0531580 -4558384

1 2212939 -0266631 -3703401

1 2866967 -1906656 -3913446

6 6155944 3370785 -0838366

1 7182133 3563841 -0513483

1 5464047 4037101 -0326790

S96

1 6110178 3555780 -1916413

6 10265433 -2694039 -3324282

1 10589997 -2968679 -2310160

8 9112928 -3417099 -3710472

1 8403016 -3183806 -3090512

6 10072941 -1173417 -3356176

1 11003466 -0715964 -2990296

8 9784150 -0778806 -4687968

1 9793517 0187108 -4717976

6 8918112 -0735256 -2453195

8 8195586 -1539314 -1863297

8 8774890 0575426 -2426740

1 7969756 0848571 -1895379

6 11412325 -3070122 -4276221

8 12525038 -2618611 -4144611

8 11075881 -3939091 -5236532

1 10123238 -4126459 -5127511

-----------------------------------------------------------------------------

Type-I Transition State

re-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2784146 cm-1)

Electronic energy=-73638429955

Zero-point correction= 0971560 (HartreeParticle)

Thermal correction to Energy= 1049070

Thermal correction to Enthalpy= 1050014

Thermal correction to Gibbs Free Energy= 0846849

Sum of electronic and zero-point Energies= -7362871435

Sum of electronic and thermal Energies= -7362793926

Sum of electronic and thermal Enthalpies= -7362792982

Sum of electronic and thermal Free Energies= -7362996147

Cartesian Coordinates

6 -1381699 -3597644 -0981376

6 -0087846 -3062377 -1185351

8 0059011 -1820680 -1465732

8 0967066 -3885002 -1036923

6 2278877 -3374187 -1315670

1 2304925 -2885990 -2293439

1 2597351 -2666572 -0548757

1 2935732 -4241490 -1314246

7 -2414625 -2639493 -1187106

6 -3392536 -2741879 -2155422

8 -3730788 -3749206 -2745748

8 -3963121 -1515209 -2309142

1 -2124099 -1683002 -1023515

6 -1747738 -4997276 -0744770

6 -3032768 -5303057 -0236257

6 -0869905 -6082276 -0966278

6 -3404683 -6608937 0064126

1 -3751735 -4504025 -0096733

6 -1253418 -7389742 -0671025

1 0112195 -5899212 -1377934

6 -2516094 -7666877 -0145868

S97

1 -4399569 -6802250 0456194

1 -0554202 -8199878 -0860880

1 -2808049 -8687241 0084317

6 -5149366 -1465834 -3139123

1 -5122559 -0472001 -3587216

1 -5066650 -2228261 -3915542

6 -6391156 -1658267 -2303168

6 -6959599 -0569655 -1629404

6 -6959701 -2929462 -2147279

6 -8078749 -0743638 -0814717

1 -6514946 0415464 -1744188

6 -8082389 -3104953 -1336337

1 -6506585 -3777001 -2653021

6 -8643070 -2013660 -0668502

1 -8505147 0107336 -0291783

1 -8519474 -4093565 -1225643

1 -9517589 -2150923 -0038438

1 1008407 -1055879 -1221384

1 -0552128 -0869725 1541452

6 1498373 -5380328 2517232

6 0319224 -4801105 2058745

6 0195773 -3396894 1976518

6 1284681 -2592169 2378341

6 2450553 -3182097 2849489

6 2567413 -4574694 2916111

1 1577568 -6461779 2572415

1 -0513319 -5428828 1761815

1 1217930 -1509772 2347324

1 3260417 -2550102 3191380

1 3485405 -5019394 3287824

6 -1080751 -2841241 1577302

1 -1932445 -3508014 1571906

7 -1340413 -1531231 1582589

6 -2608333 -0918371 1738792

6 -3817903 -1623368 1662893

6 -2620462 0449583 2047187

6 -5022198 -0969347 1901767

1 -3837515 -2670939 1390959

6 -3824984 1100515 2301928

1 -1682386 0994041 2098269

6 -5019213 0386253 2230205

1 -5957756 -1509895 1820832

1 -3831383 2151860 2558788

35 -6673087 1274263 2576337

6 5802023 2756655 -2142221

6 5985392 1461570 -1602126

6 5116792 0918764 -0674693

6 4021697 1722829 -0243202

6 3843635 3030828 -0660556

6 4712943 3561052 -1677319

1 6844441 0881358 -1927070

6 1888322 5924991 0934574

6 0574353 5485937 0649970

6 0302260 4243733 0102623

6 1422197 3414428 -0216624

6 2733257 3851092 -0097843

6 2995544 5100189 0560694

S98

1 -0244985 6166257 0859844

6 4504562 6750541 1525499

6 4305756 5546301 0886774

1 5513377 7065913 1775115

1 5154885 4919981 0640297

6 3408639 7579401 1864842

6 2127721 7172003 1574118

1 3582147 8529070 2361805

1 1275694 7791791 1840583

6 5372353 5293098 -3259970

6 4518715 4834370 -2280783

1 5197175 6265142 -3711480

1 3678216 5444417 -1973836

6 6470094 4510335 -3688812

6 6676014 3266171 -3140658

1 7137884 4888581 -4456886

1 7504287 2645508 -3472051

8 1188372 2151581 -0744097

8 3103504 1176557 0651410

15 1612737 0793668 0083148

8 0710996 0493434 1236716

8 1813125 -0256740 -1021880

6 -1109662 3877180 -0190995

6 -2135970 4354192 0640966

6 -1478506 3150443 -1335647

6 -3477622 4153970 0319170

6 -2824123 2934177 -1638403

6 -3834961 3443346 -0825040

6 5394681 -0441627 -0143897

6 5724767 -1477602 -1028369

6 5457996 -0693835 1235565

6 6126929 -2726535 -0549760

6 5874079 -1939343 1706027

6 6211759 -2964308 0819767

1 5671148 -1304486 -2097647

1 5201979 0089465 1939110

1 6536270 -3928785 1190948

1 -1887248 4881448 1555307

1 -0715483 2757320 -1995394

1 -4876594 3279976 -1068368

6 -3164670 2180082 -2898471

6 -4532600 4755775 1209691

9 -5762221 4278236 0944707

9 -4486919 1884389 -2969818

9 -2863088 2902247 -4000905

9 -2482557 1023029 -2987454

9 -4270133 4510060 2519994

9 -4582153 6100569 1077796

6 6431169 -3829186 -1529820

6 6054165 -2164720 3184172

9 7046520 -3356979 -2634430

9 7221715 -4779646 -0991771

9 5299443 -4448638 -1950954

9 7320234 -1915598 3578519

9 5245397 -1366947 3918937

9 5779450 -3445479 3531905

S99

-----------------------------------------------------------------------------

Type-II Transition State

re-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4400643 cm-1)

Electronic energy=-84969970739

Zero-point correction= 1184110 (HartreeParticle)

Thermal correction to Energy= 1284752

Thermal correction to Enthalpy= 1285696

Thermal correction to Gibbs Free Energy= 1031410

Sum of electronic and zero-point Energies= -8495812963

Sum of electronic and thermal Energies= -8495712322

Sum of electronic and thermal Enthalpies= -8495711378

Sum of electronic and thermal Free Energies= -8495965664

Cartesian Coordinates

6 -1756540 -1087735 2767448

6 -0650567 -1445928 1930180

8 -0266240 -0657159 1009507

8 -0028707 -2590692 2192290

6 0952095 -3087816 1259552

1 0539522 -3072891 0249385

1 1866130 -2496070 1306910

1 1147615 -4110304 1573098

7 -2527919 -0015434 2222982

6 -3234853 -0131419 1062038

8 -3275414 -1150662 0378637

8 -3895177 1014186 0815830

1 -2594261 0879919 2684090

6 -2462075 -1981640 3712667

6 -3700067 -1551728 4245830

6 -1969188 -3226252 4168859

6 -4401705 -2313557 5175547

1 -4126817 -0614356 3907898

6 -2681653 -3986826 5095903

1 -1032032 -3603738 3790122

6 -3898292 -3540462 5611530

1 -5352787 -1947581 5552617

1 -2275809 -4943884 5413204

1 -4447324 -4139257 6332230

6 -4872442 1019309 -0268285

1 -4850233 2048111 -0631811

1 -4532696 0355923 -1060664

6 -6242293 0647559 0241068

6 -7107422 1634564 0731260

6 -6662456 -0691223 0244019

6 -8370421 1297301 1218442

1 -6788361 2674319 0727799

6 -7925516 -1028040 0734412

1 -6000514 -1464220 -0136174

6 -8781075 -0037452 1221385

1 -9033100 2073271 1591636

1 -8242703 -2067301 0733559

1 -9765066 -0303250 1598046

1 0784817 -0629295 0509456

S100

45 -2574153 -3485802 -3726439

8 -1670066 -4992764 -2644744

6 -1527323 -4847309 -1389896

8 -1886610 -3835438 -0704666

45 -2853040 -2263872 -1669200

8 -3783436 -0782993 -2787123

6 -3899126 -0927685 -4048533

8 -3497772 -1926232 -4721114

8 -0762661 -2530137 -3982051

6 -0399891 -1669711 -3116594

8 -1020780 -1377235 -2043737

8 -4411801 -4371703 -3382643

6 -5053936 -4059145 -2330975

8 -4677887 -3231242 -1439210

6 -4592491 0189110 -4795926

1 -4217121 1152802 -4446637

1 -4438868 0082459 -5869922

1 -5665515 0149737 -4580836

6 -6396134 -4722859 -2112869

1 -7182272 -3961894 -2136170

1 -6585487 -5469903 -2883606

1 -6416840 -5186961 -1123142

6 0866690 -0894994 -3397278

1 1411291 -0713468 -2468752

1 1485792 -1423653 -4123211

1 0580877 0074855 -3819198

6 -0842186 -5974223 -0646529

1 -1183310 -6005702 0389500

1 -1039496 -6924421 -1145369

1 0240315 -5807431 -0650769

1 0710667 1441495 2816117

6 1444631 -2378264 6107080

6 0441606 -1560405 5592962

6 0739890 -0591044 4614371

6 2072717 -0448230 4178819

6 3068454 -1261338 4708299

6 2760851 -2233048 5665853

1 1198593 -3119128 6861850

1 -0575744 -1662814 5953226

1 2341460 0313277 3453969

1 4094045 -1117343 4391271

1 3549870 -2860129 6068088

6 -0332384 0289752 4163226

1 -1223786 0298323 4776815

7 -0091630 1411113 3460489

6 -0909124 2561696 3454210

6 -1882227 2796984 4440140

6 -0699350 3522330 2452330

6 -2656539 3954154 4400254

1 -2031181 2103960 5260626

6 -1463715 4684801 2423339

1 0066434 3349151 1702517

6 -2446747 4891312 3391478

1 -3407074 4130541 5162068

1 -1302702 5424028 1650056

35 -3508209 6475886 3348866

6 6303974 -0443783 -2983559

S101

6 6101033 -1359967 -1924673

6 5411901 -1017869 -0778264

6 4915333 0313300 -0666436

6 5147198 1277365 -1634694

6 5813664 0895126 -2853333

1 6504335 -2364281 -2020579

6 4917785 5109778 -1589509

6 3508996 5237433 -1580785

6 2658734 4157592 -1409632

6 3271557 2869863 -1282114

6 4631881 2666207 -1461349

6 5501678 3805168 -1533499

1 3094389 6228149 -1734903

6 7711144 4825862 -1590938

6 6919202 3700345 -1527797

1 8792249 4724256 -1572340

1 7376003 2719963 -1457075

6 7131063 6114271 -1675498

6 5762475 6250233 -1675404

1 7768498 6991494 -1731497

1 5304548 7234421 -1728455

6 6606227 1351499 -5114302

6 5970003 1768863 -3965851

1 6704784 2037141 -5950765

1 5571530 2774035 -3913747

6 7125281 0039908 -5220604

6 6970882 -0839072 -4174814

1 7629711 -0271817 -6130145

1 7345209 -1856804 -4246571

8 2467192 1762315 -1063594

8 4192232 0657122 0470294

15 2571137 0912355 0347093

8 2116206 1683075 1545349

8 1895623 -0420640 0005559

6 1184721 4364370 -1463371

6 0635976 5615712 -1123549

6 0304623 3380648 -1942637

6 -0718871 5883261 -1302904

6 -1060788 3641841 -2077140

6 -1585669 4894413 -1774972

6 5254984 -2046423 0285609

6 4699228 -3291188 -0031552

6 5770508 -1849872 1576307

6 4666472 -4320823 0913707

6 5755391 -2888503 2506359

6 5201025 -4130606 2184187

1 4288990 -3454636 -1022682

1 6204760 -0892893 1842085

1 5186285 -4932001 2912432

1 1270602 6398061 -0725878

1 0680906 2405206 -2216471

1 -2640843 5098577 -1908091

6 -1957752 2512580 -2518792

6 -1270749 7239424 -0947673

9 -2244301 7617383 -1801606

9 -3214242 2939411 -2797870

9 -1487317 1905098 -3633677

S102

9 -2052735 1571204 -1562877

9 -1816744 7251677 0294673

9 -0316197 8193653 -0963641

6 4037948 -5633551 0527848

6 6427956 -2716178 3842740

9 4583830 -6133603 -0599689

9 4159052 -6565064 1492653

9 2708528 -5485850 0277138

9 7701647 -3161594 3820612

9 6468292 -1419595 4227325

9 5789035 -3406806 4817901

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-si-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1768246 cm-1)

Electronic energy=-91044156706

Zero-point correction= 1302229 (HartreeParticle)

Thermal correction to Energy= 1414497

Thermal correction to Enthalpy= 1415441

Thermal correction to Gibbs Free Energy= 1132657

Sum of electronic and zero-point Energies= -9103113441

Sum of electronic and thermal Energies= -9103001174

Sum of electronic and thermal Enthalpies= -9103000229

Sum of electronic and thermal Free Energies= -9103283014

Cartesian Coordinates

6 -0729224 -2053327 3018850

6 -0477243 -0722265 2556942

8 -0682759 -0438769 1326286

8 -0110088 0187450 3443608

6 0353257 1481941 2998802

1 1120164 1350267 2234064

1 -0473817 2076971 2613789

1 0777580 1946772 3884949

7 -0858176 -2992462 1947467

6 0210273 -3329633 1163939

8 1345103 -2893095 1322925

8 -0163890 -4229511 0236704

1 -1758333 -3326450 1635090

6 -0276520 -2620607 4313959

6 -0487434 -3999642 4540873

6 0316426 -1881039 5360351

6 -0133519 -4605035 5743286

1 -0914956 -4605211 3749346

6 0676982 -2496155 6559583

1 0507177 -0826413 5234377

6 0452174 -3856745 6766265

1 -0308094 -5669234 5875426

1 1143426 -1898374 7338100

1 0735081 -4327922 7702914

6 0891892 -4830312 -0573990

1 0380926 -5095297 -1501254

1 1650507 -4079589 -0786862

S103

6 1469731 -6049515 0099885

6 0851945 -7298575 -0048577

6 2622765 -5948447 0892323

6 1370915 -8429821 0581190

1 -0040246 -7383891 -0664761

6 3141327 -7081479 1522529

1 3107440 -4984670 1018028

6 2518632 -8321844 1369692

1 0884300 -9392946 0454273

1 4034655 -6994011 2134874

1 2927132 -9201588 1859508

1 -0881942 0576466 0954511

45 5038687 -0232035 -0390517

8 5069962 0782397 1411330

6 4200485 0500804 2296429

8 3276753 -0368768 2193522

45 3155851 -1496595 0449234

8 3167478 -2514328 -1363140

6 4015881 -2203772 -2259305

8 4909978 -1305043 -2158362

8 3683599 1146058 -1181202

6 2420784 0926651 -1052921

8 1926238 -0022558 -0389093

8 6273391 -1672799 0406731

6 5754424 -2659115 1020376

8 4511114 -2861338 1201249

6 3957802 -2987895 -3551368

1 2919982 -3081981 -3877419

1 4561259 -2505716 -4320659

1 4344120 -3996856 -3372833

6 6699367 -3697497 1582783

1 6541887 -4646684 1061340

1 7735331 -3380995 1462396

1 6473649 -3860769 2639857

6 1472699 1850283 -1776375

1 0566198 1993268 -1184559

1 1948898 2805280 -2004839

1 1188008 1365842 -2717299

6 4258156 1301385 3580102

1 3772379 0755105 4389738

1 5296458 1521783 3834685

1 3738287 2254545 3435497

1 -3638762 -0748426 1593464

6 -2821207 0462823 6465105

6 -2733173 -0609943 5581232

6 -3062156 -0445222 4221467

6 -3499865 0816154 3772610

6 -3595668 1877907 4666003

6 -3250494 1710698 6010482

1 -2565624 0318956 7510587

1 -2415737 -1581926 5941834

1 -3793688 0967549 2738835

1 -3966240 2833596 4316085

1 -3328983 2549942 6694195

6 -3015074 -1620372 3349041

1 -2991583 -2573465 3861786

7 -3602861 -1623289 2135266

S104

6 -4162603 -2745393 1486685

6 -4286091 -4002938 2101415

6 -4664125 -2565514 0186970

6 -4883770 -5061841 1420983

1 -3937903 -4175870 3113471

6 -5273171 -3621101 -0484083

1 -4577606 -1591043 -0284324

6 -5376335 -4867844 0132809

1 -4973627 -6030054 1900030

1 -5665641 -3478290 -1482417

35 -6200950 -6317623 -0791658

6 -1874457 6384241 -2266979

6 -1617469 6308993 -0877349

6 -2097728 5275924 -0098172

6 -2897274 4275545 -0723336

6 -3234887 4326019 -2067386

6 -2679504 5373849 -2885417

1 -1021116 7090212 -0413942

6 -5887696 2474731 -4149089

6 -5289448 1191871 -4159515

6 -4181305 0881565 -3390892

6 -3625094 1934137 -2598265

6 -4063173 3247398 -2680659

6 -5270453 3529484 -3403798

1 -5718621 0436701 -4810715

6 -7065546 5023615 -4092574

6 -5899851 4803918 -3391867

1 -7536832 6001478 -4059156

1 -5459566 5604336 -2808392

6 -7658725 3986887 -4851886

6 -7079065 2739810 -4878243

1 -8574056 4176901 -5404178

1 -7530863 1932129 -5448107

6 -2288532 6452129 -5038452

6 -2846673 5433596 -4297700

1 -2427793 6468987 -6115419

1 -3412395 4659155 -4799481

6 -1530860 7471310 -4415292

6 -1326069 7431412 -3056345

1 -1103385 8271414 -5011960

1 -0729748 8194695 -2563458

8 -2549284 1648834 -1773510

8 -3367478 3228220 0057087

15 -2729348 1719637 -0132125

8 -3716716 0727471 0400468

8 -1293661 1712003 0389370

6 -3574040 -0474092 -3468782

6 -4375524 -1595151 -3745153

6 -2190145 -0677373 -3346281

6 -3813581 -2860376 -3907705

6 -1637628 -1951601 -3479121

6 -2438297 -3053938 -3767915

6 -1763805 5259992 1352242

6 -0422757 5286014 1751575

6 -2760176 5329432 2337420

6 -0081799 5383868 3103657

6 -2413145 5452280 3682569

S105

6 -1072744 5475339 4077153

1 0357861 5226787 1000651

1 -3804754 5309113 2048669

1 -0809327 5564496 5123968

1 -5451284 -1487249 -3818981

1 -1538265 0159605 -3139716

1 -2005616 -4041246 -3871345

6 -0160530 -2116125 -3227407

6 -4692284 -4023957 -4285992

9 -4756360 -4183332 -5626435

9 0301430 -3312858 -3665386

9 0566332 -1156445 -3850927

9 0122312 -2029944 -1914422

9 -4242612 -5184018 -3768624

9 -5966315 -3849230 -3852608

6 1373278 5351078 3488334

6 -3483840 5658436 4721423

9 2116027 6156720 2703339

9 1575398 5717444 4767942

9 1888738 4096845 3347596

9 -3695257 6968449 4965990

9 -4669312 5131218 4337536

9 -3151759 5087405 5904246

6 9192116 2082948 -2325915

1 9325259 2364769 -1271262

8 9299769 0684416 -2504464

1 8582150 0270046 -1998467

6 7852466 2660215 -2797103

1 7859429 3735891 -2570426

8 7717544 2418876 -4188837

1 6944677 2908229 -4500553

6 6671537 2010522 -2073480

8 6808157 1057953 -1303677

8 5519558 2556292 -2407419

1 4747159 2076786 -1983178

6 10325946 2758463 -3114415

8 10487789 3955556 -3099488

8 11110618 1914741 -3794219

1 10751646 1017188 -3652445

-----------------------------------------------------------------------------

Type-I Transition State

si-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2593188 cm-1)

Electronic energy=-73638427995

Zero-point correction= 0970946 (HartreeParticle)

Thermal correction to Energy= 1048517

Thermal correction to Enthalpy= 1049461

Thermal correction to Gibbs Free Energy= 0844975

Sum of electronic and zero-point Energies= -7362871854

Sum of electronic and thermal Energies= -7362794283

Sum of electronic and thermal Enthalpies= -7362793339

Sum of electronic and thermal Free Energies= -7362997825

Cartesian Coordinates

S106

6 -2800679 1705723 -1962406

6 -1635670 1013163 -2406652

8 -1095178 0072329 -1746774

8 -1103308 1436994 -3568467

6 -0083840 0642335 -4195919

1 -0006892 1031312 -5211625

1 -0381730 -0407247 -4218971

1 0873406 0749539 -3683483

7 -3500751 1058881 -0896436

6 -4365457 0012957 -1124538

8 -4359017 -0736959 -2082540

8 -5258369 -0050101 -0098697

1 -3739834 1597780 -0075950

6 -3539355 2749118 -2696161

6 -3024062 3483046 -3794226

6 -4839641 3106478 -2256865

6 -3767288 4491801 -4405421

1 -2042547 3252379 -4176840

6 -5571937 4118622 -2870243

1 -5295757 2569035 -1433674

6 -5043878 4824646 -3952646

1 -3336100 5021674 -5251132

1 -6568223 4348806 -2501847

1 -5617432 5610470 -4435348

6 -6246319 -1100909 -0187429

1 -5734933 -2066949 -0183813

1 -6786783 -1008833 -1133773

6 -7168671 -0971395 0996508

6 -6658270 -1061205 2299211

6 -8541318 -0775384 0816471

6 -7506690 -0950917 3398902

1 -5592512 -1210379 2443006

6 -9395618 -0676919 1917558

1 -8944508 -0699268 -0190429

6 -8879011 -0761728 3210459

1 -7094115 -1008778 4401731

1 -10460690 -0527668 1763679

1 -9540588 -0679610 4068348

1 0149169 -0257244 -1757814

6 5781532 -1735881 2801043

6 5693144 -0372019 2431344

6 4922529 0051826 1366037

6 4225630 -0938707 0616046

6 4338855 -2297003 0873935

6 5090368 -2720353 2023300

1 6252657 0360740 3006106

6 3572880 -5198099 -1554244

6 2169689 -5031500 -1663931

6 1503082 -4009403 -1019472

6 2270028 -3132620 -0201857

6 3634447 -3267896 -0012079

6 4329721 -4299156 -0733161

1 1607670 -5725624 -2282817

6 6367397 -5444541 -1423449

6 5744340 -4445039 -0708885

1 7449525 -5531722 -1392872

S107

1 6338305 -3751783 -0125628

6 5613730 -6354178 -2202086

6 4245782 -6227729 -2266810

1 6118163 -7140667 -2755305

1 3655729 -6907742 -2875494

6 5867510 -4433693 3571972

6 5143612 -4074114 2456585

1 5886937 -5472755 3887282

1 4595388 -4828098 1904813

6 6580522 -3463447 4315468

6 6533552 -2142263 3936869

1 7151827 -3763245 5188828

1 7061415 -1383640 4508625

8 1609176 -2080514 0433410

8 3408632 -0512957 -0431903

15 1786628 -0584145 -0204974

8 1236336 -0565015 -1648573

8 1258550 0422160 0764011

1 -0103457 1578848 0547931

6 0044885 -3799810 -1206577

6 -0489148 -3711893 -2496531

6 -0820008 -3680480 -0109578

6 -1853973 -3486033 -2685856

6 -2182304 -3469731 -0307105

6 -2710486 -3359490 -1595975

6 4867747 1498314 1026415

6 4632365 2444792 2032250

6 5130851 1953579 -0274448

6 4669706 3811379 1748968

6 5179651 3320398 -0547459

6 4948394 4259210 0459587

1 4412209 2111642 3040507

1 5308140 1239924 -1070207

1 4983063 5319761 0242261

1 0168014 -3795292 -3355499

1 -0427972 -3756838 0897174

1 -3759276 -3146078 -1755025

6 -3090774 -3304359 0880208

6 -2379871 -3304551 -4085316

9 -1752687 -4131603 -4957282

9 -4290137 -3898265 0682502

9 -2561901 -3823715 2009156

9 -3347485 -1995064 1138517

9 -3699478 -3549418 -4170227

9 -2173405 -2044066 -4536838

6 4350976 4802988 2837900

6 5562548 3792531 -1925102

9 4814044 4388722 4037875

9 4892426 6014265 2587065

9 3018256 4983236 2971434

9 4999887 4985380 -2223307

9 6898271 3942603 -2052106

9 5172582 2914787 -2881041

6 0073264 5431945 -2803951

6 -0785814 4791739 -1914477

6 -0362984 3645025 -1210498

6 0942847 3155153 -1424855

S108

6 1785170 3788971 -2329848

6 1357119 4929463 -3019266

1 -0263548 6319426 -3330821

1 -1786447 5178924 -1755554

1 1302409 2293492 -0874232

1 2778220 3393368 -2504625

1 2029871 5424784 -3712952

6 -1297173 3036097 -0284559

1 -2246186 3540984 -0146680

7 -0967141 2138217 0641448

6 -1764628 1781156 1756197

6 -2647223 2690896 2357074

6 -1622740 0493201 2290798

6 -3402487 2304850 3462915

1 -2727461 3709875 1992619

6 -2369305 0111313 3400490

1 -0931536 -0200779 1827957

6 -3258750 1017337 3977783

1 -4082032 3007695 3930621

1 -2269411 -0890319 3801390

35 -4275008 0496219 5507689

-----------------------------------------------------------------------------

Type-II Transition State

si-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2314139 cm-1)

Electronic energy=-84969971643

Zero-point correction= 1183515 (HartreeParticle)

Thermal correction to Energy= 1284306

Thermal correction to Enthalpy= 1285250

Thermal correction to Gibbs Free Energy= 1029013

Sum of electronic and zero-point Energies= -8495813649

Sum of electronic and thermal Energies= -8495712858

Sum of electronic and thermal Enthalpies= -8495711914

Sum of electronic and thermal Free Energies= -8495968151

Cartesian Coordinates

6 1095266 -2358465 -0721659

6 0299557 -1370893 -1372039

8 -0249292 -0406338 -0753931

8 0115413 -1535097 -2696879

6 -0480282 -0469384 -3450551

1 -0283649 -0713728 -4494834

1 -0017460 0487087 -3195893

1 -1556488 -0414307 -3279339

7 1490052 -2014819 0610284

6 2588996 -1250962 0878380

8 3140807 -0522273 0059104

8 2958230 -1409143 2162841

1 1142652 -2530517 1405677

6 1820282 -3476935 -1347037

6 1715700 -3856473 -2708085

6 2648739 -4289063 -0530694

6 2401867 -4963454 -3207302

S109

1 1104688 -3273792 -3378846

6 3322383 -5396949 -1034606

1 2777511 -4037754 0515829

6 3207332 -5748402 -2381830

1 2299445 -5211771 -4260818

1 3948114 -5985024 -0368337

1 3735020 -6611455 -2777253

6 4084779 -0609746 2629663

1 3822520 0445659 2545636

1 4942151 -0806845 1986071

6 4362173 -1002862 4055656

6 3882561 -0231966 5120991

6 5109750 -2155112 4334810

6 4145763 -0603644 6440613

1 3308542 0665685 4911689

6 5371554 -2530721 5651962

1 5488107 -2756390 3511675

6 4889694 -1753794 6708396

1 3770248 0004797 7258393

1 5954739 -3424655 5855246

1 5096177 -2042667 7735170

1 -1310889 0261094 -1092916

45 6966838 1036413 -2244830

8 7025137 -0783908 -3219639

6 6160276 -1667735 -2916446

8 5233822 -1546458 -2053488

45 5068111 0223114 -1003695

8 5045516 2053039 0003225

6 5916660 2931252 -0306198

8 6818311 2811886 -1193023

8 5657530 1744703 -3671276

6 4410417 1558117 -3502420

8 3865493 0974851 -2512251

8 8199835 0279023 -0763843

6 7670754 -0327269 0217263

8 6422578 -0508855 0401150

6 5855071 4249263 0435285

1 5092712 4881063 -0030914

1 6816583 4760713 0378741

1 5570739 4083261 1476614

6 8606824 -0918663 1248886

1 8125431 -0952209 2227673

1 9532072 -0342383 1293141

1 8854706 -1943753 0952368

6 3480458 2097140 -4567353

1 2971654 2982324 -4175138

1 2718870 1350413 -4804358

1 4040202 2367899 -5462922

6 6256499 -2993567 -3638371

1 6391778 -2819619 -4708695

1 5366653 -3595957 -3454845

1 7140171 -3530435 -3277892

6 -7899219 1717215 1767059

6 -7832018 0540202 0982277

6 -6812090 0319178 0077916

6 -5817069 1327895 -0060198

6 -5885079 2545260 0598312

S110

6 -6916785 2742393 1579281

1 -8613971 -0205914 1092993

6 -4217581 5857161 -0442681

6 -2865343 5509055 -0210355

6 -2489331 4246958 0208219

6 -3524761 3296115 0444319

6 -4869280 3593233 0296982

6 -5243846 4886443 -0206003

1 -2100954 6264155 -0370296

6 -6894117 6495063 -0998018

6 -6585553 5241586 -0517036

1 -7925451 6740438 -1233865

1 -7372876 4510170 -0381091

6 -5881967 7464261 -1194135

6 -4571379 7147112 -0924349

1 -6141602 8450120 -1567830

1 -3781072 7875108 -1087014

6 -7975230 4030289 3356046

6 -6980112 3892576 2413521

1 -7997993 4913478 3987592

1 -6225034 4662897 2312023

6 -8964327 3030946 3514905

6 -8922851 1897915 2736456

1 -9745986 3156612 4258015

1 -9666937 1115308 2858459

8 -3168558 2019148 0874371

8 -4728555 1072781 -0900117

15 -3315176 0740469 -0139097

8 -2262704 0846231 -1265250

8 -3351300 -0510090 0676537

1 -2271150 -1908866 0741172

6 -1053884 3913978 0384104

6 -0119458 4325218 -0575980

6 -0589531 3225870 1512106

6 1236372 4039026 -0421064

6 0767023 2938437 1656936

6 1694979 3325073 0687905

6 -6820748 -0913044 -0753489

6 -6980763 -2170801 -0156327

6 -6783743 -0833710 -2152392

6 -7118670 -3317340 -0939708

6 -6940414 -1981875 -2930323

6 -7108275 -3230683 -2331691

1 -7000621 -2252264 0924753

1 -6668902 0130590 -2634360

1 -7242702 -4118108 -2937663

1 -0455766 4848146 -1463790

1 -1286521 2918936 2281351

1 2743489 3060440 0779904

6 1210031 2148754 2857893

6 2221272 4562636 -1432915

9 2760306 5741371 -1028067

9 2479467 2448270 3223545

9 0419687 2374146 3934209

9 1171049 0815861 2628903

9 3248639 3716286 -1632015

9 1643452 4790031 -2636160

S111

6 -7230039 -4665492 -0275548

6 -6906023 -1857322 -4430842

9 -7847247 -4582574 0923099

9 -7924623 -5540854 -1033765

9 -6012675 -5210089 -0055780

9 -7452784 -2926811 -5043043

9 -7562210 -0758159 -4856103

9 -5631689 -1747456 -4890744

6 -1758688 -5228767 -3131508

6 -1226794 -4899478 -1888076

6 -1727848 -3796627 -1164769

6 -2777356 -3032648 -1718802

6 -3287939 -3358319 -2969471

6 -2782962 -4455319 -3678142

1 -1366355 -6083118 -3674169

1 -0422309 -5493707 -1468529

1 -3196467 -2196940 -1168959

1 -4079861 -2757739 -3400567

1 -3193514 -4704469 -4652304

6 -1128850 -3510000 0121807

1 -0384243 -4211468 0481963

7 -1616628 -2660062 1020544

6 -1201550 -2593853 2376165

6 -0854485 -3748024 3092652

6 -1167159 -1343373 3007674

6 -0450249 -3647030 4422734

1 -0927969 -4727350 2630655

6 -0764722 -1242726 4335331

1 -1436172 -0457260 2446715

6 -0407517 -2395335 5035586

1 -0186451 -4537266 4981700

1 -0708113 -0270568 4810368

35 0135718 -2262361 6858031

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-re-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2105552 cm-1)

Electronic energy=-91044139456

Zero-point correction= 1300067 (HartreeParticle)

Thermal correction to Energy= 1412923

Thermal correction to Enthalpy= 1413867

Thermal correction to Gibbs Free Energy= 1125800

Sum of electronic and zero-point Energies= -9103113879

Sum of electronic and thermal Energies= -9103001023

Sum of electronic and thermal Enthalpies= -9103000078

Sum of electronic and thermal Free Energies= -9103288146

Cartesian Coordinates

6 -0036755 -2199445 -1379707

6 -0650497 -0948254 -1674418

8 -1193964 -0216686 -0788737

8 -0669550 -0586313 -2973536

6 -1068726 0748205 -3316519

S112

1 -0752490 0884082 -4351161

1 -0570052 1477730 -2673709

1 -2150108 0872376 -3240377

7 0185772 -2436942 0013325

6 1316791 -2027375 0659496

8 2102328 -1193589 0224157

8 1433958 -2677811 1835031

1 -0366192 -3107609 0527654

6 0678770 -3084156 -2313580

6 0746805 -2904496 -3717867

6 1317593 -4241225 -1797758

6 1421136 -3812379 -4533882

1 0280299 -2043061 -4168489

6 1981198 -5146115 -2619877

1 1302199 -4425967 -0729822

6 2043506 -4941407 -4000728

1 1455973 -3628405 -5604916

1 2457685 -6015730 -2174746

1 2562240 -5646695 -4643641

6 2559103 -2303895 2679993

1 2448812 -1257110 2968039

1 3479688 -2407400 2104941

6 2550989 -3213695 3879238

6 2047257 -2777488 5110042

6 3050917 -4519024 3775249

6 2043106 -3628502 6216841

1 1664522 -1765186 5199216

6 3044361 -5372540 4877703

1 3446906 -4862880 2822783

6 2540092 -4927436 6102419

1 1651507 -3277031 7167184

1 3436188 -6381690 4784761

1 2537813 -5589976 6963442

1 -2130196 0673180 -0946024

45 6435347 0672450 -0647385

8 6585781 -0662682 -2253660

6 5631180 -1501573 -2464629

8 4586546 -1586111 -1770881

45 4287284 -0319574 -0136089

8 4163979 0985038 1476163

6 5119346 1803651 1675910

8 6170034 1916782 0969410

8 5447896 2005908 -1879419

6 4183903 1910088 -2000917

8 3435383 1067709 -1414549

8 7322292 -0725631 0602277

6 6582429 -1581106 1182199

8 5317789 -1669687 1076511

6 4983441 2750139 2848319

1 4414027 3628125 2527450

1 5967346 3078612 3185452

1 4440966 2266890 3663356

6 7272287 -2610134 2051630

1 8207559 -2209202 2444689

1 7504298 -3489804 1441198

1 6614300 -2923644 2863873

6 3503102 2903375 -2917395

S113

1 2945549 3619776 -2307662

1 2788015 2382331 -3558676

1 4238293 3436232 -3520890

6 5796799 -2446646 -3631302

1 5979959 -1873629 -4545018

1 4905243 -3062495 -3747702

1 6670240 -3084315 -3461610

6 -8874290 1976578 1626432

6 -8813817 1128894 0493176

6 -7703953 1082256 -0326299

6 -6606215 1930244 -0010007

6 -6640777 2849994 1025914

6 -7776709 2853299 1906684

1 -9670331 0501079 0263436

6 -4492892 6022808 1422164

6 -3235760 5413521 1649663

6 -3062427 4042922 1615624

6 -4216667 3239142 1384102

6 -5485263 3770735 1220667

6 -5640109 5199029 1184023

1 -2380508 6051217 1854245

6 -6971534 7213864 0859224

6 -6873964 5839973 0884457

1 -7923140 7680066 0621430

1 -7745507 5235696 0663771

6 -5844630 8024501 1133726

6 -4631162 7437655 1405781

1 -5938790 9106073 1116603

1 -3752873 8047397 1600325

6 -8942449 3610457 3907879

6 -7841934 3653903 3080594

1 -8965738 4225105 4802910

1 -7006278 4296385 3330519

6 -10040007 2769086 3608376

6 -10002118 1967809 2491315

1 -10902998 2750480 4267065

1 -10830939 1305013 2257397

8 -4064938 1853758 1352864

8 -5446328 1822689 -0783350

15 -4189412 1051336 -0069982

8 -2986661 1407766 -0972386

8 -4450970 -0391186 0216061

1 -3532208 -1846666 -0185528

6 -1711674 3456209 1799050

6 -0609132 4033295 1154851

6 -1491384 2353076 2634528

6 0672749 3512085 1328206

6 -0208130 1833039 2795884

6 0887218 2394588 2136398

6 -7705502 0198072 -1522250

6 -7970623 -1170935 -1391121

6 -7544165 0731992 -2807747

6 -8083522 -1983837 -2520435

6 -7678431 -0082139 -3933288

6 -7946346 -1444879 -3798939

1 -8089348 -1601109 -0402714

1 -7348218 1791541 -2930279

S114

1 -8058320 -2072633 -4674034

1 -0755695 4877764 0491125

1 -2321289 1902278 3163404

1 1878095 1962453 2230354

6 -0024282 0610158 3652217

6 1842009 4207870 0683739

9 2387313 5128454 1519288

9 1192834 0585412 4246929

9 -0952442 0531669 4634854

9 -0131966 -0529913 2932220

9 2828090 3352493 0354129

9 1483223 4867942 -0442904

6 -8303489 -3464025 -2344293

6 -7508090 0529880 -5298627

9 -9113868 -3724779 -1295119

9 -8858118 -4025016 -3439531

9 -7138985 -4110611 -2111720

9 -8004034 -0255396 -6275549

9 -8115468 1731221 -5386080

9 -6196400 0740038 -5586996

6 -2757703 -3530273 -4967567

6 -2388092 -3764086 -3646462

6 -2906982 -2964694 -2606038

6 -3808946 -1926101 -2922760

6 -4155987 -1688661 -4247428

6 -3634807 -2488583 -5271649

1 -2353736 -4156004 -5757220

1 -1694713 -4564185 -3411068

1 -4243608 -1317372 -2136986

1 -4833679 -0878919 -4489979

1 -3918290 -2298335 -6302688

6 -2478784 -3261254 -1255644

1 -1859106 -4140793 -1117988

7 -3001477 -2734924 -0153547

6 -2781648 -3231803 1158640

6 -2686053 -4607363 1411510

6 -2684915 -2317591 2216017

6 -2467478 -5062604 2710548

1 -2813015 -5325407 0607619

6 -2467925 -2772023 3512613

1 -2756819 -1257256 2009762

6 -2359002 -4142186 3752598

1 -2398516 -6125334 2911664

1 -2361224 -2061040 4323127

35 -2069010 -4768060 5529140

6 11129765 2652925 -1327485

1 10522311 3530025 -1593021

8 10960222 2300667 0031974

1 10023049 2082696 0160859

6 10769361 1524313 -2300075

1 10882088 1919784 -3320154

8 11636929 0427184 -2065052

1 11471998 -0231520 -2752770

6 9323545 1061536 -2108726

8 8590842 1520158 -1231551

8 8989882 0106370 -2954055

1 8068184 -0244335 -2769066

S115

6 12599877 3046109 -1544192

8 13007587 3426671 -2615738

8 13369320 2945694 -0453877

1 12800883 2602793 0262869

Optimized Cartesian Coordinates of Different Stationary Points obtained at

SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory --------------------------------------------------------------------------

1 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-6076894789

Zero-point correction= 0158461 (HartreeParticle)

Thermal correction to Energy= 0170114

Thermal correction to Enthalpy= 0171058

Thermal correction to Gibbs Free Energy= 0119751

Sum of electronic and zero-point Energies= -607531018

Sum of electronic and thermal Energies= -607519365

Sum of electronic and thermal Enthalpies= -607518421

Sum of electronic and thermal Free Energies= -607569728

Cartesian Coordinates

6 -0500481 0398522 -0025634

6 -1622374 -0552430 0019874

8 -1514461 -1764901 0055753

8 -2812317 0091897 0018189

7 -0849351 1667855 -0069895

7 -1125795 2770759 -0110500

6 0943497 0078310 -0007941

6 1393033 -1251534 -0103374

6 1901021 1105374 0101099

6 2758849 -1533107 -0089560

1 0670901 -2052761 -0182244

6 3261995 0811779 0111077

1 1588291 2142655 0181230

6 3701576 -0510159 0016462

1 3083605 -2567337 -0164227

1 3980199 1622493 0195908

1 4763375 -0737980 0025134

6 -3975008 -0754376 0051024

1 -3989576 -1358859 0961544

1 -4828109 -0075627 0036327

1 -4001095 -1413122 -0820615

--------------------------------------------------------------------------

2 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-515509185

Zero-point correction= 0161127 (HartreeParticle)

Thermal correction to Energy= 0171089

Thermal correction to Enthalpy= 0172034

S116

Thermal correction to Gibbs Free Energy= 0124321

Sum of electronic and zero-point Energies= -515348058

Sum of electronic and thermal Energies= -515338096

Sum of electronic and thermal Enthalpies= -515337151

Sum of electronic and thermal Free Energies= -515384864

Cartesian Coordinates

6 2785718 0020362 -0044737

8 3258884 -0839799 0677405

7 3499042 0987140 -0690328

1 4497887 0860220 -0738267

1 3055598 1533548 -1413053

8 1458533 0172522 -0294713

6 0593441 -0761946 0389081

1 0764554 -1769637 -0002165

1 0860158 -0771794 1451271

6 -0835670 -0332239 0180060

6 -1247569 0964941 0518520

6 -1780313 -1233180 -0322944

6 -2576630 1351021 0353243

1 -0519834 1672882 0905450

6 -3114998 -0850996 -0480703

1 -1470298 -2239269 -0594570

6 -3515445 0442310 -0144634

1 -2882587 2359700 0617059

1 -3837344 -1561827 -0872226

1 -4551970 0742775 -0270052

--------------------------------------------------------------------------

3 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-31275766493

Zero-point correction= 0193118 (HartreeParticle)

Thermal correction to Energy= 0205585

Thermal correction to Enthalpy= 0206529

Thermal correction to Gibbs Free Energy= 0151399

Sum of electronic and zero-point Energies= -3127383531

Sum of electronic and thermal Energies= -3127371065

Sum of electronic and thermal Enthalpies= -3127370121

Sum of electronic and thermal Free Energies= -3127425251

Cartesian Coordinates

6 -5765885 -1147995 -0366222

6 -4379032 -1273975 -0438014

6 -3546659 -0198467 -0088088

6 -4128210 1010309 0336068

6 -5511505 1133599 0406004

6 -6333749 0055526 0055948

1 -6401443 -1985572 -0638591

1 -3933287 -2209559 -0767060

1 -3477293 1836085 0604456

S117

1 -5955052 2069137 0734683

1 -7413938 0155869 0113050

6 -2091197 -0363344 -0171164

1 -1743722 -1353081 -0501418

7 -1270844 0582556 0106922

6 0113666 0351828 0077351

6 0712170 -0840064 0524730

6 0941398 1395452 -0371475

6 2096977 -0994831 0496328

1 0096270 -1637088 0929691

6 2323760 1242629 -0419694

1 0479824 2323253 -0694530

6 2891220 0044202 0014955

1 2551139 -1912219 0853966

1 2952177 2048711 -0781751

35 4794386 -0168647 -0026894

--------------------------------------------------------------------------

[Rh2(OAc)4] --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-11353681402

Zero-point correction= 0211337 (HartreeParticle)

Thermal correction to Energy= 0232395

Thermal correction to Enthalpy= 0233339

Thermal correction to Gibbs Free Energy= 0161258

Sum of electronic and zero-point Energies= -1135156804

Sum of electronic and thermal Energies= -1135135746

Sum of electronic and thermal Enthalpies= -1135134801

Sum of electronic and thermal Free Energies= -1135206882

Cartesian Coordinates

45 0002362 -0003583 1190141

45 0003548 -0002368 -1189636

8 -1437572 1460666 -1131699

6 -1856357 1867612 0000996

8 -1445566 1452189 1133307

6 -2951169 2903960 -0001737

1 -3916528 2397556 -0114752

1 -2959531 3458206 0937942

1 -2828253 3584797 -0846379

8 1444014 -1464964 -1131677

6 1861832 -1872893 0001047

8 1449980 -1458595 1133416

6 2956681 -2909054 -0001801

1 2966656 -3461817 0938710

1 2832121 -3591343 -0845047

1 3921698 -2402625 -0117531

8 1466213 1438510 -1130263

6 1872898 1856428 0002841

8 1457917 1444099 1134792

6 2908598 2951782 0000963

1 3461707 2960974 0941291

S118

1 3590532 2828769 -0842801

1 2401586 3916669 -0113250

8 -1450958 -1453947 1130448

6 -1868060 -1861342 -0002727

8 -1456360 -1445583 -1134589

6 -2961662 -2898952 -0000750

1 -2972135 -3449551 -0942519

1 -2834194 -3583144 0840551

1 -3927513 -2394927 0118155

--------------------------------------------------------------------------

(R)-PPA --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-32225798445

Zero-point correction= 0463833 (HartreeParticle)

Thermal correction to Energy= 0506646

Thermal correction to Enthalpy= 0507591

Thermal correction to Gibbs Free Energy= 0383915

Sum of electronic and zero-point Energies= -3222116012

Sum of electronic and thermal Energies= -3222073198

Sum of electronic and thermal Enthalpies= -3222072254

Sum of electronic and thermal Free Energies= -3222195929

Cartesian Coordinates

6 2198627 3452680 -1404470

6 3141225 2432234 -1129279

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S119

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-----------------------------------------------------------------------------

N2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-1095151359

Zero-point correction= 0005606(HartreeParticle)

Thermal correction to Energy= 0007967

Thermal correction to Enthalpy= 0008911

Thermal correction to Gibbs Free Energy= -0012843

Sum of electronic and zero-point Energies= -109509530

Sum of electronic and thermal Energies= -109507169

S120

Sum of electronic and thermal Enthalpies= -109506225

Sum of electronic and thermal Free Energies= -109527978

Cartesian Coordinates

7 0000000 0000000 0552487

7 0000000 0000000 -0552487

-----------------------------------------------------------------------------

4 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-17430592784

Zero-point correction= 0370258 (HartreeParticle)

Thermal correction to Energy= 0405169

Thermal correction to Enthalpy= 0406113

Thermal correction to Gibbs Free Energy= 0300726

Sum of electronic and zero-point Energies= -1742689020

Sum of electronic and thermal Energies= -1742654109

Sum of electronic and thermal Enthalpies= -1742653165

Sum of electronic and thermal Free Energies= -1742758552

Cartesian Coordinates

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S121

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1 -0126061 -3997566 2197049

--------------------------------------------------------------------------

(4-5)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4091764 cm-1)

Hartree-Fock electronic energy HF=-17430425486

Zero-point correction= 0368013 (HartreeParticle)

Thermal correction to Energy= 0402712

Thermal correction to Enthalpy= 0403656

Thermal correction to Gibbs Free Energy= 0300358

Sum of electronic and zero-point Energies= -1742674536

Sum of electronic and thermal Energies= -1742639837

Sum of electronic and thermal Enthalpies= -1742638893

Sum of electronic and thermal Free Energies= -1742742191

Cartesian Coordinates

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S122

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--------------------------------------------------------------------------

5

--------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-16335570887

Zero-point correction= 0361019 (HartreeParticle)

Thermal correction to Energy= 0393502

Thermal correction to Enthalpy= 0394446

Thermal correction to Gibbs Free Energy= 0295607

Sum of electronic and zero-point Energies= -1633196070

Sum of electronic and thermal Energies= -1633163586

Sum of electronic and thermal Enthalpies= -1633162642

Sum of electronic and thermal Free Energies= -1633261481

S123

Cartesian Coordinates

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S124

--------------------------------------------------------------------------

(5-6)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1733880 cm-1)

Hartree-Fock electronic energy HF=-2149069992

Zero-point correction= 0523919 (HartreeParticle)

Thermal correction to Energy= 0566906

Thermal correction to Enthalpy= 0567850

Thermal correction to Gibbs Free Energy= 0443738

Sum of electronic and zero-point Energies= -2148546073

Sum of electronic and thermal Energies= -2148503086

Sum of electronic and thermal Enthalpies= -2148502142

Sum of electronic and thermal Free Energies= -2148626254

Cartesian Coordinates

6 -0698123 0266225 -0549321

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45 1315177 -0035992 -0077914

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S125

6 -2438026 3937235 -1872355

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--------------------------------------------------------------------------

6

--------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-21490884312

Zero-point correction= 0526514 (HartreeParticle)

Thermal correction to Energy= 0569365

Thermal correction to Enthalpy= 0570310

Thermal correction to Gibbs Free Energy= 0446159

Sum of electronic and zero-point Energies= -2148561917

Sum of electronic and thermal Energies= -2148519066

Sum of electronic and thermal Enthalpies= -2148518122

Sum of electronic and thermal Free Energies= -2148642272

Cartesian Coordinates

6 -1016297 0292325 -0122605

S126

6 -1551843 -0942773 -0742823

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S127

6 1644620 -3376849 2724004

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1 1511521 2105635 4005180

1 3284354 2330812 3902511

--------------------------------------------------------------------------

(6-7)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-11137489 cm-1)

Hartree-Fock electronic energy HF=-21490837804

Zero-point correction= 0522661 (HartreeParticle)

Thermal correction to Energy= 0565138

Thermal correction to Enthalpy= 0566082

Thermal correction to Gibbs Free Energy= 0441341

Sum of electronic and zero-point Energies= -2148561119

Sum of electronic and thermal Energies= -2148518643

Sum of electronic and thermal Enthalpies= -2148517698

Sum of electronic and thermal Free Energies= -2148642439

Cartesian Coordinates

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45 1223478 -0034128 -0084666

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S128

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1 -7315488 -1426979 2505685

1 -8145540 -3203766 0978656

--------------------------------------------------------------------------

S129

(6-9)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1(-429039 cm-1)

Hartree-Fock electronic energy HF=-2149047189

Zero-point correction= 0525293 (HartreeParticle)

Thermal correction to Energy= 0567831

Thermal correction to Enthalpy= 0568775

Thermal correction to Gibbs Free Energy= 0444648

Sum of electronic and zero-point Energies= -2148521896

Sum of electronic and thermal Energies= -2148479358

Sum of electronic and thermal Enthalpies= -2148478414

Sum of electronic and thermal Free Energies= -2148602541

Cartesian Coordinates

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S130

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1 -1257000 -1081470 -4864389

--------------------------------------------------------------------------

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8506821 cm-1)

Hartree-Fock electronic energy HF=-53716994532

Zero-point correction= 0986962(HartreeParticle)

Thermal correction to Energy= 1073071

Thermal correction to Enthalpy= 1074016

Thermal correction to Gibbs Free Energy= 0853764

Sum of electronic and zero-point Energies= -5370712491

Sum of electronic and thermal Energies= -5370626382

Sum of electronic and thermal Enthalpies= -5370625438

Sum of electronic and thermal Free Energies= -5370845689

Cartesian Coordinates

6 0470461 -1977787 -0347376

6 0911142 -2508993 0903067

8 1105729 -1795553 1973424

S131

8 1204680 -3784427 0995406

6 1795512 -4280529 2223437

1 2086462 -5305666 1997914

1 1051583 -4264485 3021910

1 2662177 -3684696 2509527

7 -0507883 -0924903 -0187458

6 -1688949 -1021296 0487226

8 -2509211 -0094004 0507268

8 -1812103 -2174283 1149950

1 -0446644 -0103120 -0775892

6 0293193 -2892671 -1527575

6 1358256 -3695014 -1974501

6 -0905728 -2919574 -2256388

6 1220496 -4515533 -3091622

1 2305612 -3678330 -1445752

6 -1040529 -3737331 -3380317

1 -1740680 -2297825 -1952898

6 0017671 -4542256 -3801931

1 2062412 -5121923 -3411767

1 -1979798 -3740299 -3926994

1 -0088272 -5175311 -4678393

6 -2974676 -2345566 2021201

1 -3753511 -2818889 1422150

1 -3324864 -1360431 2328669

6 -2566467 -3195979 3192905

6 -1997051 -2607584 4330842

6 -2741691 -4585346 3162101

6 -1610940 -3393051 5417295

1 -1860283 -1529626 4363990

6 -2357354 -5373933 4248126

1 -3184321 -5048904 2283966

6 -1791111 -4778472 5377538

1 -1175499 -2925044 6295703

1 -2503410 -6449988 4214625

1 -1496699 -5390154 6225910

1 1280462 -0802823 1774385

45 -6871811 0151971 -1252402

8 -6007998 0627215 -3051757

6 -4736321 0652268 -3132440

8 -3927427 0419767 -2177877

45 -4672306 0016474 -0308374

8 -5553112 -0394018 1510021

6 -6823334 -0470620 1576904

8 -7628739 -0320033 0603634

8 -6719868 -1846683 -1718024

6 -5672703 -2483839 -1384224

8 -4662165 -1989687 -0781645

8 -6913891 2142435 -0753900

6 -5886723 2656311 -0208014

8 -4818040 2031995 0099807

6 -7428721 -0730128 2935118

1 -7732445 0227282 3373623

1 -6703266 -1200927 3600173

1 -8320973 -1352556 2839835

S132

6 -5917154 4138868 0073154

1 -5356709 4367659 0981502

1 -6945569 4493084 0159186

1 -5439437 4663991 -0762196

6 -5633350 -3960357 -1695348

1 -6140064 -4505302 -0890427

1 -4603355 -4315190 -1758646

1 -6165916 -4166992 -2625932

6 -4140919 0966910 -4483326

1 -4637549 1841138 -4912574

1 -4318238 0123635 -5159416

1 -3069284 1145999 -4400381

6 7313934 1699073 -2052524

6 7140116 0337989 -1700389

6 6178211 -0066624 -0796035

6 5370467 0942288 -0197181

6 5534656 2296850 -0441439

6 6497817 2700428 -1431213

1 7784782 -0404378 -2162255

6 4304179 5272685 1694951

6 2907541 5129193 1498843

6 2377662 4086288 0766357

6 3291900 3161510 0186331

6 4668465 3284315 0270221

6 5207131 4339303 1086285

1 2240296 5861689 1944232

6 7066073 5494450 2158114

6 6596249 4475408 1358526

1 8130753 5572595 2358138

1 7291653 3757597 0940377

6 6176007 6435142 2727807

6 4823922 6321670 2501816

1 6561750 7236199 3351334

1 4127276 7026753 2947330

6 7580189 4385622 -2820380

6 6650788 4047836 -1860978

1 7672561 5420767 -3135999

1 6017732 4816846 -1435354

6 8409735 3399251 -3404158

6 8273957 2083216 -3028534

1 9140996 3682630 -4155247

1 8890696 1311481 -3481261

8 2759249 2070205 -0509241

8 4374897 0531936 0691468

15 2811608 0626570 0236214

8 1950065 0526520 1460459

8 2526896 -0392865 -0894768

1 1688944 -1143110 -0661098

6 0910081 3917318 0601570

6 0059839 3978115 1716055

6 0346979 3696524 -0660736

6 -1314003 3795275 1566732

6 -1029817 3511531 -0799428

6 -1871295 3543442 0310082

S133

6 5999473 -1509138 -0480136

6 5903171 -2444096 -1524018

6 5944457 -1970974 0840904

6 5763224 -3802157 -1247278

6 5803487 -3335691 1108294

6 5713567 -4260494 0071406

1 5914606 -2102667 -2552566

1 6009129 -1267632 1663173

1 5598429 -5316851 0284938

1 0477903 4142162 2702496

1 0981631 3669630 -1538924

1 -2931454 3344306 0203099

6 -1574792 3233376 -2173971

6 -2225064 3831494 2764973

9 -1593210 4271123 3875926

9 -2915178 3359654 -2238798

9 -1047939 4073743 -3097531

9 -1264461 1977289 -2585729

9 -3281822 4658340 2558527

9 -2739343 2616764 3055756

6 5610231 -4808051 -2355846

6 5773681 -3796569 2540674

9 6507956 -5813005 -2242757

9 4382675 -5388733 -2323546

9 5762793 -4263592 -3578134

9 6993791 -3738262 3117625

9 4953734 -3020955 3292897

9 5334743 -5069092 2658719

--------------------------------------------------------------------------

re-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -6232212 cm(-1)

Hartree-Fock electronic energy HF=-53716892615

Zero-point correction= 0987885 (HartreeParticle)

Thermal correction to Energy= 1074095

Thermal correction to Enthalpy= 1075039

Thermal correction to Gibbs Free Energy= 0854031

Sum of electronic and zero-point Energies= -5370701377

Sum of electronic and thermal Energies= -5370615166

Sum of electronic and thermal Enthalpies= -5370614222

Sum of electronic and thermal Free Energies= -5370835231

Cartesian Coordinates

6 -0356089 0304030 1469178

6 -0823426 -0964886 1018445

8 -0575387 -1448047 -0169430

8 -1506080 -1734682 1827772

6 -2010692 -3000364 1343796

1 -2339373 -3532705 2234988

1 -2850159 -2809257 0674295

1 -1235088 -3559760 0823841

7 -0391562 1282225 0411835

6 -1528035 1615629 -0268014

S134

8 -2602920 1038980 -0124646

8 -1272625 2623089 -1118907

1 0379887 1927361 0310922

6 -0678106 0767322 2859397

6 -0401230 -0056690 3966688

6 -1178384 2055733 3103068

6 -0650398 0381673 5264824

1 0009278 -1049569 3809476

6 -1419068 2495730 4406212

1 -1372916 2726647 2273689

6 -1161638 1661990 5493976

1 -0432315 -0276078 6102084

1 -1809790 3497080 4565956

1 -1348695 2005344 6507559

6 -2393199 3302561 -1760232

1 -2046022 3487856 -2779293

1 -3251696 2632635 -1793884

6 -2697498 4594163 -1043418

6 -1947107 5745954 -1317793

6 -3711075 4653143 -0076828

6 -2202848 6937813 -0639953

1 -1158153 5705655 -2064892

6 -3967195 5847455 0600890

1 -4298184 3765091 0141490

6 -3216192 6990675 0320463

1 -1615680 7824587 -0862092

1 -4755782 5884588 1347672

1 -3418233 7919118 0847607

45 -6938655 -0757369 -0793619

8 -6713166 -1661274 1037000

6 -5628423 -1482074 1679753

8 -4635610 -0790418 1284053

45 -4746112 0170631 -0525449

8 -4991220 1083164 -2359655

6 -6078303 0901985 -3001122

8 -7058857 0192142 -2611062

8 -6085452 -2378774 -1715615

6 -4822230 -2400193 -1873241

8 -4007843 -1506447 -1469357

8 -7701332 0909635 0133749

6 -6898190 1813918 0526523

8 -5629926 1786982 0397258

6 -6213555 1611354 -4326426

1 -6413376 2673280 -4145246

1 -5278015 1540123 -4886372

1 -7035346 1191699 -4907707

6 -7490189 3037390 1182371

1 -6915081 3299522 2073955

1 -7428903 3881110 0486121

1 -8535341 2868524 1443984

6 -4240435 -3568485 -2631348

1 -4066660 -3261668 -3669179

1 -3278584 -3867067 -2209845

1 -4934041 -4410614 -2630344

S135

6 -5510090 -2163801 3021530

1 -4614390 -1833641 3548029

1 -6397689 -1948007 3622614

1 -5472931 -3248540 2874754

1 1182188 0138852 1480037

6 5833112 -3764341 -2349914

6 4673947 -4352507 -1785574

6 3932246 -3717469 -0808460

6 4393721 -2444796 -0364201

6 5575307 -1865860 -0787966

6 6301010 -2502622 -1855591

1 4370065 -5335292 -2134384

6 7834054 0715424 0954880

6 7028058 1868850 0799708

6 5746929 1806008 0287858

6 5259223 0531843 -0127307

6 6054636 -0604898 -0147509

6 7350168 -0545163 0478684

1 7421916 2827735 1124044

6 9387077 -1593793 1310563

6 8161891 -1694443 0688019

1 9981944 -2488386 1470169

1 7802861 -2665321 0368773

6 9873879 -0341255 1753161

6 9109165 0788650 1579391

1 10843301 -0278213 2238412

1 9461524 1755651 1928175

6 8090379 -2562328 -3507974

6 7439138 -1920134 -2477096

1 8951787 -2092395 -3973612

1 7788513 -0950085 -2144840

6 7645899 -3822940 -3971204

6 6538444 -4408277 -3402948

1 8173109 -4318822 -4780749

1 6175718 -5368927 -3758737

8 3959381 0480417 -0631883

8 3620615 -1752137 0569572

15 2801602 -0448605 0031597

8 2299435 0200651 1354479

8 1762966 -0727290 -1008403

1 0235894 -1019348 -0593645

6 4981727 3071065 0093902

6 3715233 3292772 0655986

6 5581429 4102358 -0641349

6 3079759 4522822 0481516

6 4933173 5326964 -0816249

6 3678715 5546513 -0255932

6 2727267 -4364876 -0227942

6 1808537 -5025505 -1058394

6 2500600 -4367199 1156837

6 0709548 -5687695 -0513094

6 1395755 -5027972 1692934

6 0498232 -5702935 0866576

1 1943850 -5005913 -2133443

S136

1 3190451 -3861798 1820619

1 -0353152 -6225487 1288790

1 3237025 2514681 1239876

1 6557205 3942938 -1087596

1 3174874 6496580 -0389068

6 5578902 6386087 -1669042

6 1759102 4803198 1146034

9 1911661 5511926 2286425

9 5068402 7612664 -1428829

9 6913245 6453945 -1459017

9 5407251 6137496 -2988360

9 0937044 5517884 0348416

9 1107655 3662121 1481061

6 -0319989 -6337118 -1397700

6 1111855 -4937506 3168235

9 0059186 -6384715 -2689432

9 -0590981 -7602007 -1005169

9 -1497849 -5661620 -1348499

9 0526276 -6058654 3641109

9 2225827 -4719607 3894608

9 0259235 -3912619 3438066

--------------------------------------------------------------------------

Type II TS re-re-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -2278406 cm(-1)

Hartree-Fock electronic energy HF=-84992912277

Zero-point correction= 1184293 (HartreeParticle)

Thermal correction to Energy= 1284429

Thermal correction to Enthalpy= 1285374

Thermal correction to Gibbs Free Energy= 1034362

Sum of electronic and zero-point Energies= -8498106934

Sum of electronic and thermal Energies= -8498006798

Sum of electronic and thermal Enthalpies= -8498005854

Sum of electronic and thermal Free Energies= -8498256866

Cartesian Coordinates

1 -0447164 0531769 0306269

6 -7180094 -0682673 -2554716

6 -6776499 -1713617 -1671282

6 -5466830 -1851978 -1252683

6 -4513587 -0912859 -1747906

6 -4817248 0021764 -2723380

6 -6192090 0196933 -3105588

1 -7522237 -2428107 -1335314

6 -2389129 1547718 -5295308

6 -1662799 2410685 -4438188

6 -1895534 2458618 -3078342

6 -2900841 1601394 -2545684

6 -3718401 0818450 -3343243

6 -3441839 0741163 -4753228

1 -0910723 3063870 -4871693

6 -3812448 -0195008 -6972918

6 -4130956 -0138691 -5633442

S137

1 -4347444 -0881294 -7623010

1 -4907022 -0784130 -5240596

6 -2791814 0624647 -7509508

6 -2094760 1476151 -6684165

1 -2555404 0571735 -8568109

1 -1299200 2102414 -7079012

6 -7959047 1373339 -4301033

6 -6626664 1231523 -3978666

1 -8269005 2177547 -4962028

1 -5898874 1925606 -4382008

6 -8928878 0486678 -3776056

6 -8544207 -0519573 -2920478

1 -9974266 0608165 -4043984

1 -9279626 -1201501 -2501702

8 -3084168 1572311 -1165110

8 -3209560 -0985278 -1268663

15 -2630874 0228334 -0332749

8 -1112197 0006865 -0451124

8 -3251712 0317928 1026915

1 -2411784 0630134 2626971

6 -1160381 3450584 -2246995

6 0237207 3507910 -2270207

6 -1866041 4422443 -1518737

6 0914195 4529189 -1594126

6 -1183805 5440905 -0858596

6 0212366 5505798 -0894140

6 -5076941 -3007011 -0403507

6 -5904555 -3437110 0644739

6 -3924870 -3754035 -0694485

6 -5602941 -4598115 1356689

6 -3628110 -4910061 0026010

6 -4466436 -5348581 1050530

1 -6786079 -2863227 0906464

1 -3269140 -3446402 -1498874

1 0797349 2744555 -2799954

1 -2949194 4395052 -1492633

1 0739627 6299327 -0377762

6 -1934957 6535023 -0150095

6 2417891 4574957 -1660495

9 2968488 3364084 -1431396

9 -1387871 6818527 1053032

9 -1927822 7686794 -0860031

9 -3233536 6213952 0062995

9 2854460 4974308 -2881887

9 2946034 5430472 -0754144

6 -6456671 -5021860 2521102

6 -2352061 -5656034 -0259322

9 -6638655 -6360900 2549181

9 -5878775 -4685740 3701812

9 -7676917 -4447038 2501941

9 -2473130 -6979521 -0017702

9 -1961331 -5516271 -1549744

9 -1334171 -5205326 0507229

6 -0736935 -3398293 5289547

S138

6 -0497397 -2045311 5073870

6 -1263309 -1319912 4132201

6 -2265920 -1995717 3400682

6 -2501966 -3346714 3633838

6 -1743909 -4050896 4575303

1 -0144001 -3938845 6020719

1 0270056 -1534233 5644679

1 -2868363 -1467238 2668304

1 -3297658 -3849830 3096914

1 -1942223 -5103710 4752851

6 -1015754 0102618 4030413

1 -0310845 0523134 4736000

7 -1809780 0962769 3397806

6 -1881709 2352898 3649246

6 -1331190 2938306 4799489

6 -2591842 3151179 2739948

6 -1478356 4303708 5027631

1 -0809831 2343845 5540937

6 -2747949 4514830 2973291

1 -3024638 2697247 1854640

6 -2188158 5084280 4116510

1 -1056433 4749233 5921288

1 -3295582 5123580 2265522

35 -2405911 6952517 4451126

6 1243621 -0255669 2561711

6 0980177 1036791 2039360

8 0205629 1310955 1073780

8 1569763 2073542 2665728

6 1391225 3376864 2089337

1 1897757 4062498 2770459

1 1851679 3421079 1101455

1 0334536 3638293 2012681

7 0774453 -1334988 1756085

6 1317766 -1716317 0564292

8 2056604 -1022115 -0129777

8 0881321 -2952087 0247702

1 0176476 -2032367 2186573

6 2188692 -0596780 3636234

6 2629868 0314536 4629508

6 2637207 -1933786 3762901

6 3469561 -0090426 5663680

1 2318688 1348642 4581357

6 3477562 -2331351 4802216

1 2335588 -2670748 3028415

6 3903117 -1415953 5764657

1 3788626 0642005 6401184

1 3800031 -3368164 4853502

1 4557162 -1724893 6574982

6 1316892 -3559863 -0998463

1 0409010 -3747041 -1576937

1 1950403 -2852050 -1534423

6 2051535 -4847812 -0712486

6 1489045 -6081937 -1056919

6 3313062 -4822570 -0096794

S139

6 2172789 -7273289 -0800298

1 0511458 -6111299 -1528178

6 3991141 -6012804 0167582

1 3767242 -3870730 0163135

6 3423951 -7241596 -0184276

1 1723964 -8223431 -1077012

1 4967985 -5982771 0643235

1 3956876 -8166552 0018888

45 6482580 -0132573 -1473623

8 6427488 1562787 -0319764

6 5360491 1824568 0326256

8 4299288 1123840 0325826

45 4212910 -0565816 -0840871

8 4263966 -2222580 -2067202

6 5348269 -2511319 -2672425

8 6432947 -1851007 -2603964

8 5775365 0931400 -3077533

6 4515959 1046180 -3231600

8 3623718 0554649 -2469144

8 7085102 -1217271 0165156

6 6200606 -1752157 0906297

8 4940385 -1688712 0723881

6 5332311 -3748371 -3537168

1 5105044 -4620972 -2917255

1 4537289 -3663499 -4284384

1 6292332 -3888781 -4034911

6 6678479 -2500182 2126740

1 6570728 -1850542 3002246

1 6061848 -3385376 2296765

1 7727612 -2780517 2022071

6 4040727 1860123 -4411610

1 4794913 1866927 -5200367

1 3097758 1461569 -4792008

1 3869836 2891339 -4085314

6 5341741 3092564 1145727

1 4774286 2934401 2065180

1 6357518 3417344 1376608

1 4843663 3878699 0568591

1 -4242589 -6258254 1596301

--------------------------------------------------------------------------

Type II TS si-si-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -241615 cm(-1)

Hartree-Fock electronic energy HF=-8499284276

Zero-point correction= 1185403 (HartreeParticle)

Thermal correction to Energy= 1285613

Thermal correction to Enthalpy= 1286557

Thermal correction to Gibbs Free Energy= 1035427

Sum of electronic and zero-point Energies= -8498098873

Sum of electronic and thermal Energies= -8497998663

Sum of electronic and thermal Enthalpies= -8497997719

Sum of electronic and thermal Free Energies= -8498248849

Cartesian Coordinates

S140

6 1205654 -2294634 1078943

6 0462168 -1692081 0008921

8 0094769 -0490915 0022157

8 0154042 -2511121 -1015967

6 -0409179 -1924924 -2198727

1 -0391732 -2716847 -2948649

1 0196490 -1080317 -2536552

1 -1439368 -1601053 -2036906

7 1914533 -1354480 1879852

6 2945665 -0593393 1435117

8 3279596 -0476439 0253675

8 3530814 0038427 2472406

1 1755350 -1327774 2881257

6 1680858 -3689801 1136738

6 1022256 -4771588 0501909

6 2802179 -4012644 1936740

6 1472401 -6081221 0648890

1 0154153 -4581693 -0114809

6 3245826 -5326837 2081684

1 3342847 -3219902 2440630

6 2588194 -6375315 1438559

1 0940649 -6882010 0140800

1 4118244 -5526153 2698773

1 2933437 -7399146 1549771

6 4624190 0941320 2177607

1 4368254 1531038 1294284

1 5512323 0352820 1937448

6 4851210 1820877 3380898

6 3773990 2429103 4040747

6 6152533 2088069 3819965

6 3996730 3294430 5111978

1 2759935 2216453 3719449

6 6377454 2957529 4890274

1 6994393 1614423 3320951

6 5300368 3563499 5538454

1 3150750 3764204 5605161

1 7393864 3155924 5219257

1 5474026 4238740 6371728

1 -1002664 0183153 -0547004

6 -7567109 3621901 -0395010

6 -7664062 2236555 -0118633

6 -6576170 1392715 -0216543

6 -5345894 1940889 -0679313

6 -5208831 3268280 -1055179

6 -6319409 4161263 -0846314

1 -8613759 1837422 0225966

6 -2594241 5032836 -3268854

6 -1482643 4961515 -2394477

6 -1523863 4259339 -1204522

6 -2753610 3621334 -0869507

6 -3917320 3773990 -1604981

6 -3837390 4437680 -2878817

1 -0573584 5486208 -2672625

S141

6 -4793620 5128062 -5010577

6 -4924570 4495189 -3793434

1 -5634182 5148500 -5698128

1 -5862497 4018403 -3535476

6 -3574690 5745769 -5377565

6 -2498294 5696425 -4522639

1 -3489872 6247187 -6337048

1 -1551562 6153907 -4797136

6 -7321135 6383874 -0817830

6 -6230898 5569378 -1032304

1 -7224262 7456518 -0958226

1 -5287950 6008998 -1332765

6 -8561951 5841253 -0408339

6 -8677650 4487258 -0197319

1 -9413209 6496172 -0248340

1 -9617457 4056926 0138236

8 -2788808 2823686 0280247

8 -4266681 1072251 -0844520

15 -2921942 1212704 0068098

8 -1832029 0724613 -0930553

8 -3010335 0533879 1393524

1 -2405291 -1292761 1658065

6 -0339097 4245130 -0306791

6 0952828 4165666 -0846200

6 -0472279 4408801 1081478

6 2076028 4273327 -0025591

6 0655560 4501500 1895669

6 1939862 4445772 1351140

6 -6746167 -0042063 0156775

6 -6115096 -0581191 1287552

6 -7631550 -0845428 -0570845

6 -6387842 -1890745 1684076

6 -7882798 -2162828 -0176985

6 -7269567 -2692128 0955945

1 -5414978 0019737 1856086

1 -8125395 -0440700 -1448121

1 -7469441 -3711792 1263425

1 1084749 4007650 -1910525

1 -1455892 4483482 1526799

1 2813257 4525932 1987812

6 0488493 4634267 3385465

6 3446767 4291448 -0648485

9 4389844 3796393 0186369

9 1457945 5395538 3938996

9 -0698212 5180714 3721727

9 0548243 3425676 4009176

9 3496759 3580792 -1793103

9 3832057 5554939 -0956032

6 -5771419 -2438887 2943689

6 -8767565 -3029648 -1032392

9 -4614965 -1815017 3258944

9 -6596252 -2295108 4007790

9 -5501761 -3759807 2838092

9 -9814599 -2336986 -1535869

S142

9 -8090256 -3533313 -2091104

9 -9268360 -4079324 -0347655

6 -0989491 -2548350 2438960

7 -2048454 -2255437 1675275

6 -2710625 -3174314 0824749

6 -3428183 -2686188 -0276421

6 -2704867 -4554299 1080030

6 -4104866 -3559399 -1125296

1 -3460560 -1623103 -0478613

6 -3369470 -5430211 0226579

1 -2204171 -4957070 1952759

6 -4062597 -4929074 -0874801

1 -4660450 -3170153 -1970651

1 -3360002 -6494423 0432443

35 -4979128 -6133143 -2041882

1 -0662478 -3579389 2421641

6 -0553871 -1737092 3561019

6 0294690 -2346787 4512682

6 -0914482 -0384232 3737572

6 0750549 -1631307 5617187

1 0584555 -3385307 4380975

6 -0447024 0322856 4841113

1 -1550193 0118401 3016898

6 0380565 -0294322 5784713

1 1394648 -2116042 6344506

1 -0717459 1367357 4956335

1 0740741 0266271 6642043

45 5121460 -0816461 -1094834

8 5951208 1039050 -0736379

6 7031229 1364102 -1326320

8 7687987 0630649 -2133607

45 6975210 -1247957 -2556586

8 6179740 -3106024 -2925017

6 5087099 -3426615 -2352236

8 4425124 -2694699 -1550632

8 4106657 -0059515 -2714221

6 4684112 -0041280 -3847921

8 5860879 -0461037 -4093958

8 6251352 -1599658 0446865

6 7423560 -2032272 0194437

8 7995395 -2012588 -0941150

6 4519125 -4787031 -2676922

1 4092379 -4762867 -3685830

1 3739297 -5060519 -1965961

1 5315883 -5535174 -2674235

6 8188246 -2655490 1337807

1 7986098 -3732729 1349321

1 7865588 -2237682 2293142

1 9261989 -2513484 1201818

6 3890382 0495468 -5015312

1 4554087 0966243 -5743195

1 3135924 1205535 -4672497

1 3380388 -0338327 -5511334

6 7598726 2729295 -1019198

S143

1 8398008 2625945 -0276284

1 6825215 3382671 -0614921

1 8036524 3166853 -1919239

--------------------------------------------------------------------------

Type II TS re-si-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1

The smallest frequency is -3683634 cm(-1)

Hartree-Fock electronic energy HF=-84992856403

Zero-point correction= 1183991 (HartreeParticle)

Thermal correction to Energy= 1284281

Thermal correction to Enthalpy= 1285225

Thermal correction to Gibbs Free Energy= 1033659

Sum of electronic and zero-point Energies= -8498101650

Sum of electronic and thermal Energies= -8498001359

Sum of electronic and thermal Enthalpies= -8498000415

Sum of electronic and thermal Free Energies= -8498251981

Cartesian Coordinates

6 -1812336 -1117548 2779621

6 -0669249 -1473324 2004839

8 -0214340 -0697987 1109603

8 -0096092 -2650850 2286176

6 0926687 -3152916 1410093

1 0569225 -3170167 0378911

1 1834805 -2554279 1485652

1 1122172 -4165585 1759525

7 -2528433 -0005596 2240579

6 -3214731 -0058493 1066345

8 -3285594 -1051580 0345681

8 -3827067 1121286 0843782

1 -2620441 0859910 2752502

6 -2541405 -1967321 3735253

6 -3822728 -1552063 4177268

6 -2038198 -3168399 4295531

6 -4549063 -2281145 5114123

1 -4261775 -0651853 3762267

6 -2775289 -3894320 5230433

1 -1072957 -3540104 3987156

6 -4032167 -3460715 5654369

1 -5531295 -1926801 5416198

1 -2356654 -4815666 5628057

1 -4600210 -4032899 6382198

6 -4805518 1195449 -0234092

1 -4724760 2222042 -0595515

1 -4514387 0516474 -1032846

6 -6195954 0908673 0277648

6 -7014779 1951381 0731687

6 -6684672 -0406307 0314657

6 -8298272 1691561 1214324

1 -6643752 2973309 0702457

6 -7967142 -0666550 0800770

1 -6059471 -1221648 -0038209

S144

6 -8776531 0379821 1249783

1 -8924381 2510429 1558188

1 -8336074 -1688316 0824900

1 -9776558 0174466 1622179

1 0896923 -0653886 0558282

45 -2752270 -3417760 -3723340

8 -1866122 -4925790 -2645262

6 -1699424 -4767024 -1392303

8 -2028868 -3736493 -0721892

45 -2956472 -2168950 -1686084

8 -3860910 -0680861 -2785410

6 -3996061 -0826022 -4044317

8 -3639632 -1847144 -4712265

8 -0928379 -2535612 -4028224

6 -0518168 -1681660 -3174453

8 -1123671 -1345824 -2107598

8 -4596306 -4242785 -3330938

6 -5209644 -3903007 -2269011

8 -4786319 -3076278 -1397423

6 -4660574 0304963 -4791156

1 -4298593 1263959 -4414810

1 -4475273 0222432 -5862977

1 -5741261 0262550 -4614259

6 -6564314 -4520559 -2015287

1 -7331043 -3739843 -2058377

1 -6787692 -5289023 -2755965

1 -6591222 -4950601 -1010140

6 0785821 -0982506 -3470123

1 1299238 -0726815 -2541525

1 1419954 -1604426 -4104817

1 0565500 -0055087 -4011174

6 -1030024 -5894558 -0641764

1 -1256432 -5832771 0423773

1 -1355814 -6857189 -1042371

1 0055402 -5828644 -0775137

1 0848461 1444542 2876082

6 1490767 -2379691 6157380

6 0514485 -1524777 5654397

6 0841267 -0558782 4678676

6 2177840 -0460660 4234740

6 3146464 -1311068 4753544

6 2809022 -2276417 5708757

1 1224022 -3117073 6908443

1 -0504260 -1592496 6019290

1 2469554 0292257 3509623

1 4174823 -1205567 4429037

1 3577008 -2933858 6103982

6 -0196940 0362344 4260226

1 -1106537 0365306 4844723

7 0035163 1438693 3506436

6 -0748210 2614810 3472703

6 -1838992 2829018 4331457

6 -0361754 3627447 2582765

6 -2548054 4026344 4275088

S145

1 -2141957 2089686 5064146

6 -1059286 4830901 2541123

1 0492894 3467159 1933674

6 -2155711 5020242 3380748

1 -3391584 4183318 4937455

1 -0748719 5614849 1862399

35 -3130068 6662665 3312981

6 6194517 -0734531 -3090087

6 5996134 -1615713 -2000339

6 5368064 -1214492 -0838936

6 4929059 0137354 -0746606

6 5163365 1069119 -1745221

6 5767174 0627892 -2977432

1 6346970 -2640229 -2087878

6 5079183 4913083 -1757535

6 3677039 5096658 -1699988

6 2795543 4049158 -1493672

6 3363128 2742170 -1364340

6 4706660 2481107 -1587502

6 5614958 3586793 -1710397

1 3292737 6101654 -1842346

6 7858271 4521664 -1862789

6 7026770 3427917 -1758252

1 8934581 4378180 -1884615

1 7450129 2432452 -1692946

6 7324925 5830613 -1936839

6 5963304 6019591 -1885607

1 7993042 6682052 -2025602

1 5541454 7020108 -1930463

6 6482669 0989660 -5281072

6 5916697 1465582 -4118376

1 6576188 1648803 -6139243

1 5565535 2488852 -4079241

6 6935356 -0347279 -5373616

6 6788631 -1191340 -4298114

1 7383142 -0705458 -6295786

1 7112772 -2226893 -4357294

8 2519964 1673290 -1086232

8 4256556 0536464 0406429

15 2648563 0853166 0334160

8 2256590 1644703 1540536

8 1915114 -0468477 0036266

6 1328694 4303549 -1501763

6 0824433 5543972 -1077095

6 0411230 3364021 -2002800

6 -0535133 5842209 -1180094

6 -0949998 3659411 -2073058

6 -1438810 4901851 -1672983

6 5189111 -2207649 0256381

6 4471959 -3385410 0008435

6 5801965 -2040883 1504976

6 4368102 -4373298 0989126

6 5712238 -3044241 2472213

6 4994216 -4215084 2225029

S146

1 3977024 -3517884 -0947027

1 6361971 -1136383 1715277

1 4912506 -4980879 2987448

1 1494844 6282877 -0652404

1 0756960 2397284 -2341272

1 -2495391 5128732 -1734936

6 -1891941 2574409 -2528822

6 -1005286 7209940 -0764066

9 -2347501 7297932 -0698966

9 -3131124 3053044 -2802210

9 -1449959 1958081 -3650788

9 -2029290 1624625 -1584144

9 -0517012 7552614 0457052

9 -0581278 8166996 -1621962

6 3598646 -5634120 0698432

6 6457543 -2896183 3771632

9 2986460 -6115223 1804679

9 2637382 -5430137 -0234245

9 4395915 -6620125 0231568

9 7711210 -3394886 3693171

9 6576553 -1599528 4143289

9 5841537 -3548736 4785866

Optimized Cartesian Coordinates of Different Transition States interacting with imine

obtained at B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory --------------------------------------------------------------------------

Type-I Transition State interacting with imine (3)

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8519704 cm(-1))

Hartree-Fock electronic energy HF=-7363834631

Zero-point correction= 0968931 (HartreeParticle)

Thermal correction to Energy= 1046887

Thermal correction to Enthalpy= 1047831

Thermal correction to Gibbs Free Energy= 0839821

Sum of electronic and zero-point Energies= -7362865700

Sum of electronic and thermal Energies= -7362787744

Sum of electronic and thermal Enthalpies= -7362786800

Sum of electronic and thermal Free Energies= -7362994810

Cartesian Coordinates

6 2467319 -2349464 1376689

6 2586972 -2949930 0090319

8 3056582 -2355190 -0966306

8 2140292 -4175468 -0093120

6 2094812 -4697039 -1440095

1 1669782 -5694479 -1336146

1 3101668 -4749581 -1857740

1 1466319 -4072721 -2076828

7 3558527 -1455422 1679826

6 4892619 -1781740 1720887

8 5757877 -1028445 2140422

S147

8 5120025 -3020065 1221999

1 3357190 -0590334 2164133

6 1879121 -3132038 2517453

6 0594438 -3693170 2413255

6 2556305 -3252887 3739597

6 0021337 -4377640 3482066

1 0032494 -3590028 1490566

6 1979448 -3933744 4813008

1 3536321 -2803450 3858815

6 0712640 -4503905 4689365

1 -0974535 -4795822 3371473

1 2525265 -4015074 5749037

1 0263272 -5030304 5526549

6 6512592 -3419275 1101441

1 6505705 -4493889 1295651

1 7081258 -2907178 1879590

6 7056525 -3117815 -0273221

6 7475240 -1820197 -0600704

6 7131633 -4122177 -1245437

6 7948418 -1532344 -1880343

1 7420370 -1038789 0149361

6 7614138 -3838172 -2524358

1 6814223 -5132708 -0997877

6 8019222 -2541174 -2844365

1 8256057 -0519176 -2119578

1 7672420 -4627235 -3269005

1 8391235 -2317768 -3840402

1 3028258 -1331911 -0908875

6 -3319138 2809114 -0166805

6 -3344486 1424469 -0467734

6 -2208355 0750891 -0871017

6 -1007798 1499759 -1020799

6 -0929182 2866732 -0806522

6 -2098623 3546531 -0316541

1 -4282722 0882691 -0379972

6 1786304 5326197 -2032264

6 2885436 4839726 -1281602

6 2780293 3732407 -0463798

6 1502429 3110436 -0365276

6 0371145 3569630 -1019858

6 0511354 4679701 -1922955

1 3839673 5352727 -1362939

6 -0366565 6207979 -3606150

6 -0547887 5143438 -2750787

1 -1189325 6539344 -4232845

1 -1507655 4642570 -2711294

6 0881569 6869905 -3681635

6 1934367 6432917 -2912192

1 1007985 7712044 -4355345

1 2903958 6919857 -2974240

6 -3233109 5522090 0549050

6 -2091713 4913955 0074469

1 -3199655 6565468 0848841

1 -1170242 5479417 0008149

S148

6 -4444984 4800660 0659656

6 -4483299 3470709 0311470

1 -5336557 5294779 1033869

1 -5400246 2897014 0414753

8 1390239 1978525 0444008

8 0137726 0805935 -1412357

15 1301543 0532170 -0301626

8 2558937 0125341 -1006288

8 0760251 -0421137 0790832

1 1436382 -1328469 1021293

6 3960308 3190814 0258835

6 5179027 3019665 -0412406

6 3887204 2827889 1610549

6 6286858 2488482 0249552

6 4993698 2281769 2259848

6 6201064 2105566 1587968

6 -2248561 -0715273 -1112760

6 -2828081 -1559872 -0151829

6 -1751853 -1285579 -2291089

6 -2919161 -2931824 -0373408

6 -1851415 -2663263 -2508381

6 -2435047 -3495430 -1556463

1 -3196854 -1138635 0775522

1 -1295808 -0654491 -3045278

1 -2517339 -4560952 -1734481

1 5250917 3262277 -1466862

1 2958279 2954402 2153916

1 7043324 1649199 2090517

6 4835819 1857738 3695162

6 7593908 2352550 -0484437

9 7411904 2080930 -1797594

9 5968343 1372996 4225735

9 4429103 2891298 4469545

9 3876961 0898697 3820847

9 8324218 3489340 -0418705

9 8362360 1363323 0027519

6 -3485898 -3845859 0679370

6 -1304200 -3231143 -3789302

9 -4143962 -3171268 1648510

9 -4342996 -4743983 0151629

9 -2505536 -4558720 1288832

9 -1794993 -2580988 -4872749

9 0045204 -3105006 -3851856

9 -1589823 -4539408 -3937959

6 -7539457 -1279400 -5429883

6 -7928067 -0908668 -4143579

6 -6993666 -0883821 -3095705

6 -5659033 -1241358 -3358291

6 -5273149 -1614246 -4641194

6 -6212170 -1632680 -5679629

1 -8269168 -1294544 -6233983

1 -8961662 -0635515 -3944588

1 -4944485 -1224492 -2542876

1 -4242367 -1893674 -4835276

S149

1 -5907207 -1924157 -6680593

6 -7439045 -0491141 -1755371

1 -8511064 -0260745 -1662956

7 -6656121 -0432367 -0740629

6 -7154762 0002665 0500430

6 -8033758 1092326 0635993

6 -6703851 -0652330 1659442

6 -8468479 1503032 1895737

1 -8354266 1638734 -0245952

6 -7148691 -0258206 2917758

1 -6014977 -1484026 1556249

6 -8029547 0819046 3027895

1 -9138339 2349669 1996377

1 -6809312 -0777061 3807034

35 -8623549 1379779 4754357

--------------------------------------------------------------------------

Type-I Transition State interacting with imine (3)

re-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1

The smallest frequency is -5450690 cm(-1)

Hartree-Fock electronic energy HF=-73638279606

Zero-point correction= 0969242 (HartreeParticle)

Thermal correction to Energy= 1047465

Thermal correction to Enthalpy= 1048409

Thermal correction to Gibbs Free Energy= 0837856

Sum of electronic and zero-point Energies= -7362858718

Sum of electronic and thermal Energies= -7362780495

Sum of electronic and thermal Enthalpies= -7362779551

Sum of electronic and thermal Free Energies= -7362990105

Cartesian Coordinates

6 -0746482 -2699969 -0507037

6 -1844670 -3376390 0089993

8 -2495834 -2956280 1142047

8 -2293496 -4486586 -0455148

6 -3436182 -5142519 0129260

1 -3715702 -5911146 -0589463

1 -3150590 -5592503 1082411

1 -4255701 -4441738 0285177

7 0112974 -2096437 0477209

6 0681189 -2817998 1498636

8 0372875 -3947923 1824978

8 1612280 -2045213 2125897

1 0567003 -1224754 0245228

6 -0104459 -3287003 -1731300

6 -0874992 -3550175 -2878204

6 1275963 -3527351 -1790644

6 -0287552 -4062304 -4032244

1 -1944098 -3359531 -2861879

6 1864641 -4031773 -2951336

1 1897996 -3317634 -0927356

S150

6 1087607 -4305480 -4076511

1 -0904839 -4261946 -4903968

1 2935700 -4213678 -2970796

1 1546927 -4697294 -4979527

6 2345620 -2678814 3190334

1 2581192 -1859713 3877608

1 1699749 -3400703 3695066

6 3613278 -3344034 2699433

6 4370956 -2772294 1668695

6 4071264 -4516462 3310165

6 5566254 -3365385 1258990

1 4015429 -1870892 1181782

6 5271877 -5104676 2907617

1 3481291 -4976818 4099014

6 6022624 -4530532 1880428

1 6140722 -2915563 0453833

1 5612921 -6017669 3387677

1 6952732 -4991577 1560459

1 -1359264 -1347698 -0985719

6 -6712152 2860299 1302334

6 -6915243 1483599 1039580

6 -6004076 0727579 0326930

6 -4857707 1403545 -0183477

6 -4651482 2765473 -0058041

6 -5561150 3520923 0762439

1 -7819721 1014368 1415605

6 -2591071 5206066 -2198661

6 -1287796 4792359 -1832565

6 -1065758 3679374 -1047023

6 -2200924 2969948 -0556308

6 -3501716 3410525 -0757464

6 -3720544 4504725 -1668516

1 -0436097 5347563 -2215353

6 -5179268 5952380 -2979830

6 -5015653 4904252 -2100862

1 -6178249 6229837 -3303045

1 -5884164 4364226 -1744291

6 -4061202 6665301 -3472746

6 -2793523 6293796 -3090716

1 -4206542 7493050 -4160204

1 -1923053 6818364 -3475471

6 -6251411 5564591 1894847

6 -5354193 4886482 1098931

1 -6065779 6604573 2146486

1 -4469809 5394074 0733758

6 -7408255 4920270 2392753

6 -7629536 3594410 2102585

1 -8110105 5470314 3012215

1 -8503870 3080835 2493382

8 -1949688 1864133 0251845

8 -3899792 0655424 -0866915

15 -2497165 0368998 -0080480

8 -1617476 -0275654 -1190865

8 -2633952 -0386856 1200162

S151

1 -2384217 -1962678 1290066

6 0333455 3316073 -0685876

6 0896170 2072671 -1011118

6 1139107 4275356 -0061344

6 2236708 1818159 -0723001

6 2477399 4003782 0236319

6 3039376 2774571 -0094540

6 -6243592 -0720396 0096714

6 -6794437 -1509235 1119328

6 -5975517 -1326808 -1140525

6 -7089960 -2853856 0903211

6 -6258748 -2677251 -1344592

6 -6828275 -3448302 -0331735

1 -6973202 -1078020 2097069

1 -5549668 -0746938 -1948732

1 -7057473 -4494497 -0499666

1 0293039 1314217 -1497713

1 0716335 5239876 0199838

1 4076850 2556989 0134929

6 3285905 5052718 0952668

6 2869482 0523454 -1153585

9 3548082 0661657 -2316449

9 2929458 5150027 2258172

9 4609224 4788604 0921359

9 3100373 6276520 0412070

9 3758266 0071173 -0240522

9 1951800 -0452596 -1346620

6 -7717813 -3686512 1990911

6 -5873427 -3333340 -2644453

9 -7123727 -4897642 2085585

9 -7634081 -3093684 3198796

9 -9027653 -3912913 1743410

9 -6713484 -4338607 -2968342

9 -5855987 -2461832 -3670897

9 -4629203 -3875796 -2563312

6 5213521 0070870 4397350

6 4358086 0477214 5421306

6 3752772 1734844 5365572

6 4010828 2588794 4287551

6 4865846 2186213 3266724

6 5468155 0917033 3305708

1 5680360 -0910176 4433155

1 4166545 -0183556 6261849

1 3544874 3567746 4238615

1 5090605 2847664 2438263

6 6357577 0453166 2234794

1 6908419 -0474987 2444303

7 6479813 1060021 1110823

6 7424102 0589067 0180197

6 7060084 0507058 -1174830

6 8737158 0247144 0549065

6 7969703 0060522 -2128950

1 6050726 0769210 -1469835

6 9658308 -0182888 -0404992

S152

1 9046878 0352550 1584315

6 9265117 -0280413 -1737670

1 7677305 -0017031 -3169923

1 10672425 -0433739 -0115039

35 10522093 -0872922 -3050986

1 3085689 2052024 6162059

--------------------------------------------------------------------------

Type-II Transition State interacting with imine (3)

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8094517 cm(-1))

Hartree-Fock electronic energy HF=-84969880791

Zero-point correction= 1180395 (HartreeParticle)

Thermal correction to Energy= 1281932

Thermal correction to Enthalpy= 1282876

Thermal correction to Gibbs Free Energy= 1018333

Sum of electronic and zero-point Energies= -8495807684

Sum of electronic and thermal Energies= -8495706147

Sum of electronic and thermal Enthalpies= -8495705203

Sum of electronic and thermal Free Energies= -8495969746

Cartesian Coordinates

6 -0257892 -0788931 -0404725

6 0374672 -0980575 0857974

8 0123264 -0274162 1923884

8 1327235 -1879011 0969813

6 2061619 -1967125 2213445

1 2923986 -2592076 1988002

1 1432026 -2436333 2972127

1 2375650 -0980298 2550932

7 -1656180 -0441447 -0282594

6 -2600859 -1159201 0391713

8 -3800525 -0861135 0358962

8 -2071902 -2152006 1115836

1 -2054734 0232296 -0924939

6 0122274 -1664833 -1566485

6 1453754 -1708262 -2014296

6 -0839985 -2404882 -2270311

6 1818025 -2485885 -3110756

1 2214001 -1127351 -1501146

6 -0474693 -3176731 -3375094

1 -1880060 -2383813 -1962266

6 0853254 -3225236 -3798928

1 2855002 -2498531 -3431744

1 -1237093 -3740619 -3905958

1 1133355 -3824574 -4660481

6 -2965804 -2917563 1973208

1 -3426036 -3695474 1363557

1 -3758172 -2253091 2323357

6 -2161602 -3495723 3107347

6 -1473566 -2659291 3998873

6 -2120816 -4879089 3309194

S153

6 -0759758 -3200350 5067722

1 -1490485 -1584371 3845724

6 -1413595 -5423029 4384375

1 -2646264 -5534801 2619471

6 -0730418 -4584701 5264868

1 -0235172 -2541908 5754698

1 -1393249 -6499430 4528878

1 -0179045 -5004419 6101464

1 -0269510 0654684 1714978

45 -7494099 -3353239 -1261752

8 -7141486 -2513920 -3114179

6 -6132814 -1751955 -3256044

8 -5313757 -1414224 -2340884

45 -5624339 -2092581 -0414519

8 -6057852 -2882427 1461963

6 -7019051 -3710958 1577504

8 -7765672 -4127054 0637597

8 -6165496 -4879544 -1710990

6 -4941680 -4745101 -1406114

8 -4415676 -3726384 -0844443

8 -8714130 -1761854 -0770099

6 -8186402 -0705202 -0301927

8 -6945601 -0531362 -0063034

6 -7311182 -4223135 2970707

1 -7880391 -5152107 2923912

1 -7905457 -3472798 3503096

1 -6381077 -4366484 3524323

6 -9107038 0461927 -0026052

1 -8662725 1132650 0709529

1 -10077765 0098229 0315694

1 -9264392 1014392 -0958933

6 -4022677 -5908818 -1706309

1 -4047270 -6606298 -0861744

1 -2996614 -5562208 -1838472

1 -4369636 -6441447 -2593193

6 -5870838 -1187726 -4633788

1 -5831245 -0097977 -4569482

1 -6647044 -1500555 -5331994

1 -4893498 -1531337 -4985460

6 3487314 6129561 -1924390

6 4083632 4889344 -1588895

6 3474886 3994264 -0732021

6 2228914 4373829 -0156317

6 1615212 5593268 -0397953

6 2226622 6488361 -1343842

1 5044948 4637625 -2028271

6 -1202137 7308107 1618147

6 -2252016 6390902 1359511

6 -2051185 5237973 0627809

6 -0744932 5017426 0104519

6 0308498 5903079 0256364

6 0103475 7066011 1076497

1 -3239973 6603219 1758688

6 0908743 9063430 2216398

S154

6 1149154 7967263 1417288

1 1725185 9733650 2468763

1 2150830 7778958 1049581

6 -0388959 9321484 2717189

6 -1419097 8458312 2424720

1 -0564947 10192999 3340479

1 -2416627 8634909 2818006

6 2233916 8523324 -2685143

6 1615062 7699299 -1770990

1 1742979 9439363 -3000086

1 0642889 7968340 -1376864

6 3497976 8186149 -3223840

6 4107054 7010752 -2851964

1 3976212 8848907 -3938642

1 5068457 6728603 -3272850

8 -0519725 3831679 -0602216

8 1612770 3461091 0699053

15 0283779 2661827 0189683

8 -0437123 2117152 1386204

8 0673173 1647396 -0913071

1 0337365 0570102 -0705504

6 -3134792 4245971 0407670

6 -3940170 3816593 1472757

6 -3363709 3704197 -0862471

6 -4926390 2851398 1270675

6 -4343661 2730189 -1052852

6 -5126601 2282454 0009992

6 4093668 2670929 -0454387

6 4537170 1874566 -1522099

6 4257719 2191410 0851445

6 5131571 0636479 -1286717

6 4859826 0951631 1079591

6 5301113 0165618 0017073

1 4387290 2211557 -2540963

1 3906518 2779515 1690857

1 5755176 -0800997 0202863

1 -3774381 4212256 2468003

1 -2770789 4033510 -1706664

1 -5858248 1493562 -0131256

6 -4471676 2110123 -2417322

6 -5775566 2371473 2419635

9 -5535467 3064311 3555451

9 -5692323 1580626 -2633118

9 -4243386 3010139 -3401431

9 -3561035 1116535 -2591285

9 -7097767 2511197 2144033

9 -5569755 1068629 2691368

6 5571533 -0238469 -2430669

6 5057450 0478331 2494852

9 6906527 -0475737 -2388004

9 4966224 -1449701 -2380377

9 5300231 0304269 -3631006

9 6162060 1021725 3060839

9 4011442 0815236 3285721

S155

9 5198011 -0863788 2564201

6 8386885 -3380577 6037945

6 8959268 -3665122 4798826

6 8827280 -2764872 3729566

6 8108827 -1571857 3922144

6 7534682 -1291994 5156863

6 7673866 -2193635 6218599

1 8495729 -4082212 6859780

1 9513451 -4589635 4654311

1 8009833 -0882965 3091907

1 6976267 -0370525 5289774

1 7226385 -1970758 7183125

6 9437320 -3087427 2435206

1 9975764 -4046261 2390059

7 9340856 -2316970 1414683

6 9993298 -2640304 0214105

6 11248636 -3272224 0148207

6 9369696 -2256732 -0984742

6 11845801 -3541275 -1081760

1 11777873 -3522971 1062400

6 9951180 -2535717 -2217299

1 8418803 -1739246 -0937151

6 11187743 -3180585 -2256893

1 12818283 -4018598 -1127278

1 9452975 -2244264 -3134856

35 12006571 -3547602 -3944722

--------------------------------------------------------------------------

Type-II Transition State interacting with imine (3) re-(7-11)

Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5609312 cm(-1))

Hartree-Fock electronic energy HF=-849698241

Zero-point correction= 1182123 (HartreeParticle)

Thermal correction to Energy= 1283319

Thermal correction to Enthalpy= 1284263

Thermal correction to Gibbs Free Energy= 1024430

Sum of electronic and zero-point Energies= -8495800287

Sum of electronic and thermal Energies= -8495699091

Sum of electronic and thermal Enthalpies= -8495698147

Sum of electronic and thermal Free Energies= -8495957980

Cartesian Coordinates

6 0505257 -0382766 2396407

6 1660624 -1190624 2213135

8 2340569 -1288942 1106983

8 2134876 -1861004 3238406

6 3283339 -2714194 3039326

1 3553816 -3051573 4038947

1 2992576 -3547980 2398765

1 4102050 -2161401 2581302

7 -0377094 -0379881 1254289

6 -0889011 -1506515 0673502

S156

8 -0396405 -2631323 0784957

8 -1984328 -1191529 -0038487

1 -0962799 0437402 1149932

6 -0149047 -0344259 3747684

6 0596064 0027864 4881750

6 -1516873 -0609552 3911906

6 -0000431 0099221 6137598

1 1653490 0253257 4777367

6 -2114990 -0528633 5170890

1 -2127154 -0877303 3056222

6 -1361623 -0178520 6290331

1 0597938 0383291 6998998

1 -3174765 -0746163 5270221

1 -1827985 -0115617 7269335

6 -2871055 -2275043 -0450349

1 -3456290 -1815992 -1249949

1 -2280519 -3088142 -0864144

6 -3749981 -2730349 0687467

6 -4806618 -1923503 1134510

6 -3515747 -3962400 1312530

6 -5622274 -2343708 2184648

1 -4984279 -0961154 0662823

6 -4335626 -4383296 2362256

1 -2687251 -4580676 0977718

6 -5388729 -3577577 2798444

1 -6442254 -1712987 2516319

1 -4148397 -5340041 2841879

1 -6026516 -3908289 3613576

45 1611644 -5599270 -2412457

8 2921184 -6210807 -0947924

6 2851484 -5675194 0202027

8 2013434 -4788283 0569121

45 0626194 -4078996 -0821412

8 -0659446 -3483662 -2338155

6 -0570350 -4027808 -3487297

8 0260634 -4924965 -3825136

8 2923492 -4097227 -2950860

6 2826554 -2967975 -2370755

8 1985221 -2659854 -1467206

8 0240537 -7022500 -1790875

6 -0599561 -6719032 -0887404

8 -0697233 -5591601 -0300681

6 -1567654 -3583478 -4534509

1 -1107996 -3614760 -5523965

1 -2413237 -4280182 -4532799

1 -1938372 -2582050 -4311431

6 -1562931 -7798534 -0445665

1 -1252604 -8170736 0536214

1 -2567316 -7382108 -0339487

1 -1564186 -8624640 -1156960

6 3815935 -1899042 -2777282

1 3519956 -0932035 -2368463

1 4805245 -2173300 -2397551

1 3881916 -1852928 -3867051

S157

6 3886663 -6111859 1215866

1 4262833 -7104616 0966099

1 4723830 -5406170 1184640

1 3462769 -6105452 2221854

1 1035352 1057560 2143952

6 6150496 3988103 -1971712

6 6412384 2863454 -1150121

6 5548986 2476172 -0144928

6 4387518 3272521 0064958

6 4115155 4430824 -0638805

6 4983273 4784942 -1731066

1 7320858 2293054 -1322599

6 1881178 7436301 0242436

6 0611463 6828027 0092354

6 0469655 5473518 -0133762

6 1654141 4688919 -0258249

6 2922941 5252027 -0276769

6 3059858 6644388 0061377

1 -0278133 7443631 0191573

6 4408357 8602979 0595715

6 4321764 7269215 0262116

1 5383431 9054032 0754443

1 5225770 6680227 0165173

6 3241393 9389355 0742621

6 2004285 8813316 0572034

1 3325741 10440523 1001169

1 1098297 9400080 0698010

6 5573186 6158839 -3655219

6 4716841 5864623 -2616841

1 5342914 6983714 -4322986

1 3819577 6454884 -2477664

6 6745089 5395047 -3865345

6 7022933 4330198 -3040581

1 7414097 5643578 -4683606

1 7909857 3722981 -3200848

8 1488431 3326797 -0489559

8 3478566 2864251 1039113

15 2096227 2179972 0496261

8 1233279 2104045 1789966

8 2280254 0920706 -0282947

1 2126728 -0569892 0441004

6 -0893858 4906772 -0335984

6 -1411694 3873384 0461898

6 -1707816 5459222 -1330754

6 -2714898 3424638 0257798

6 -3010174 4991913 -1534933

6 -3524888 3973376 -0741608

6 5832645 1278642 0686800

6 6234441 0079843 0079467

6 5731134 1321745 2084930

6 6545919 -1037493 0852723

6 6048265 0201348 2852626

6 6472216 -0979987 2245021

1 6281692 0014867 -1001135

S158

1 5409949 2231389 2576958

1 6734242 -1842854 2846856

1 -0800629 3433254 1241588

1 -1316434 6251462 -1960650

1 -4531408 3601318 -0897109

6 -3825427 5597999 -2645623

6 -3311840 2352319 1127083

9 -4317076 2835554 1895323

9 -3284799 5325222 -3860172

9 -5094351 5137422 -2661661

9 -3880949 6943301 -2544269

9 -3833689 1348251 0391007

9 -2400183 1807804 1969300

6 6881911 -2354373 0205013

6 5842231 0235704 4344323

9 5851664 -3230483 0330682

9 7133705 -2229131 -1115213

9 7956927 -2935493 0776365

9 6706473 -0574724 4990993

9 5983270 1476926 4848701

9 4592440 -0185554 4668428

6 -5098814 -0518641 -4237809

6 -4192204 -0354920 -5284900

6 -3651495 0905730 -5547169

6 -4026649 2004772 -4766054

6 -4932975 1843124 -3723836

6 -5471023 0575994 -3440587

1 -5522657 -1498890 -4032359

1 -3911971 -1206651 -5897764

1 -3614331 2988533 -4966863

1 -5249451 2690865 -3128267

6 -6415924 0370238 -2337544

1 -6887541 -0623212 -2297069

7 -6676178 1266417 -1456814

6 -7661558 1008214 -0486647

6 -7424144 1416441 0837043

6 -8893029 0404993 -0797982

6 -8371222 1188599 1831795

1 -6483058 1895614 1080900

6 -9852943 0191325 0189827

1 -9113508 0134019 -1825937

6 -9581154 0576412 1500917

1 -8176730 1493763 2853785

1 -10804994 -0263877 -0058910

35 -10893768 0285602 2859729

1 -2945002 1034330 -6362140

Page 3: Supporting Information for Asymmetric Cooperative ......S6 Table S1.The Relative Enthalpies with respect to the Separated Reactants for the Stereodetermining Transition States ∆H1

S3

Computational Methods

All calculations were carried out using the Gaussian09 suite of quantum chemical programs1

Geometry optimizations of all the stationary points such as reactants intermediates and transition

states were performed in the gas phase by using B3LYP hybrid density functional theory2 The

LANL2DZ basis set consisting of an effective core potential (ECP) for 28 core electrons for

rhodium (Rh) and Poplersquos 6-31G basis set for the remaining elements were used3 All the

optimized stationary points were characterized by frequency calculations to authenticate the

nature of the transition states (TSs) as having one and only one imaginary frequency representing

the desired reaction coordinate All other minima were characterized by a Hessian index of zero

Intrinsic reaction coordinate (IRC) calculations were carried out to ascertain the true nature the

transition states4 The endpoint geometries obtained through the IRC calculation were subjected

to further geometry optimization using a more stringent criteria by lsquoopt = calcfcrsquo option to obtain

the reactant and product along the reaction coordinate

(1) Gaussian 09 Revision A02 and D01 Frisch M J Trucks G W Schlegel H B Scuseria G E Robb M A Cheeseman J R Scalmani G Barone V Mennucci B Petersson G A Nakatsuji H Caricato M Li X Hratchian H P Izmaylov A F Bloino J Zheng G Sonnenberg J L Hada M Ehara M Toyota K Fukuda R Hasegawa J Ishida M Nakajima T Honda Y Kitao O Nakai H Vreven T Montgomery Jr J A Peralta J E Ogliaro F Bearpark M Heyd J J Brothers E Kudin K N Staroverov V N Kobayashi R Normand J Raghavachari K Rendell A Burant J C Iyengar S S Tomasi J Cossi M Rega N Millam N J Klene M Knox J E Cross J B Bakken V Adamo C Jaramillo J Gomperts R Stratmann R E Yazyev O Austin A J Cammi R Pomelli C Ochterski J W Martin R L Morokuma K Zakrzewski V G Voth G A Salvador P Dannenberg J J Dapprich S Daniels A D Farkas Ouml Foresman J B Ortiz J V Cioslowski J Fox D J Gaussian Inc Wallingford CT 2009 (2) (a) Becke A D Phys Rev A 1988 38 3098 (b) Becke A D J Chem Phys 1993 98 5648 (c) Lee C Yang W Parr R G Phys Rev B 1998 37 785 (3) (a) Hay P J Wadt W R J Chem Phys 1985 82 299 (b) Hehre W J Ditchfield R Pople J A J Chem Phys 1972 56 2257 (c) Hariharan P C Pople J A Theor Chim Acta 1973 28 213 (4) (a) Gonzalez C Schlegel H B J Chem Phys 1989 90 2154 (b) Gonzalez C Schlegel H B J Phys Chem 1990 94 5523

S4

The effect of a solvent continuum in toluene was evaluated using the CramerminusTruhlar

continuum solvation model designated as SMD5 The single-point energies of all the stationary

points were calculated at the SMD(Toluene)M06LanL2DZ(Rh)6-31G

(CHNOFPBr)B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) level of theory The Gibbs

free energies and enthalpies for all stationary points in the condensed phase were obtained by

adding the zero-point vibrational energy (ZPVE) thermal and entropic corrections obtained from

the gas phase computations at 29815 K Most of the key stationary points were re-optimized in

the solvent phase at the B3LYP level of theory by using def2-TVZP basis set for rhodium and 6-

31G for rest of atoms6 The single-point energies of the key stationary points were calculated

at the SMD(Toluene)M06def2-TZVP(Rh)6-31G(CHNOFPBr)SMD(Toluene)B3LYPdef2-

TZVP(Rh)6-31G(CHNOFPBr) level of theory The energetic quantity employed for the

discussions in the text therefore is Gibbs free energies in the solvent

(5) Marenich A V Cramer C J Truhlar D G J Phys Chem B 2009 113 6378 (6) (a) Weigend F Ahlrichs R Phys Chem Chem Phys 2005 7 3297 (b) Weigend F Phys Chem Chem Phys 2006 8 1057

S5

Ph

CbzHN

O

OMe

H

(6-7)

NHCbz

MeO Ph

HO

(c) Ylide generation

Ph

OMe

O(6-9)

Rh2(OAc)47 (E)-enol

NH2

OBn

O

Ph O

NH2 OMe

Rh2(TFA)49 Ylide

BnO

O

-143153

OOMe

NH2CbzPh

(6-8)

Ph

MeO NH2Cbz

O

8 (E)-enolate

109Ph

CbzHN

P

O

O

O

OH

O

OMe

H

δ

δ

(6-7)

Ph

MeO NHCbz

HO

Rh2(OAc)47 (Z)-enol

-62

O

OMe

PhCbzH2N

(6-8)

NH2Cbz

MeO Ph

O

8 (Z)-enolate

(b) Enolate generation

106

(a) Enol generation

(i)

(ii)

δ

δ δ[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

Scheme S1 Different transition states for enolization (77 or 88) and for the generation of an ylide (9) The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ(Rh)6-31G level of theory are with respect to the separated reactants

Ph

CbzHN

O

OMe

HO

O

H

HO

OH

CO2H

((6-7))

δ

δ[(OAc)4Rh2]

-123

Figure S1 Transition state for E-enol (7) generation The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ (Rh)6-31G level of theory are with respect to the separated reactants are provided in parenthesis

S6

Table S1 The Relative Enthalpies with respect to the Separated Reactants for the Stereodetermining Transition States ∆H1298(gas) (in kcalmol) in the gas phase at the B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory and in the condensed phase ∆H2298(toluene) at the SMD(toluene)B3LYPdef2-TZVP(Rh)6-31G Level of Theory

Transition States Type-I TSs Type-II TSs Predicted diastereomer

∆H1298(gas) ∆H2298(Toluene) re-re-(7-10)

Dagger -413 -636 -498 RS si-si-(7-10)

Dagger -439 -585 -447 SR re-si-(7-10)

Dagger -460 -597 -464 RR si-re-(7-10)

Dagger -462 -600 -a SS aThe transition states in toluene solvent could not be located even after repeated attempts

(2R3S)

Ph NHAr1

Ph

CO2MeHNBnO

O

10

Ph NHAr1

Ph

CO2MeHNBnO

O

(2R3R)

Ph NHAr1

Ph

CO2MeHNBnO

O

Ph NHAr1

Ph

CO2MeHNBnO

O

(2S3S)(2S3R)

10 10 10

Ar1 = p-BrPh

Figure S2 Different possible enantio- and diastero-meric products obtained via steroselective trapping of enol (7) by imine (3) Activation Strain Analysis

This analysis is employed toward understanding the origin of the energy difference between the stereodetermining transition states In activation strain analysis the activation barrier (∆EDagger) is considered as comprising of destabilizing distortion in the reacting partners (∆EDagger

d) upon going from their respective ground state geometries to that in the transition states and the stabilizing interaction energy between these distorted fragments (∆EDagger

i) in the transition state geometry The distortion energies and the interaction energies are then compared to the lowest energy transition state to find the relative distortion and interaction energy The fragments used in our analysis are provided in Figure S3

O

OP

OH

O

R

R

R = 35-(CF3)2Ph

NAr1

Ph

Ar1 = p-BrPh

OH

Ph OMe

CbzHN

RhRh

O

CH3

O O

CH3

O O

OO

H3C

CH3O

(R)-PPA

Fragment-1 (f1)

Imine (3) Fragment-2 (f2)

(E)-enol (7) Fragment-3 (f3)

[Rh2(OAc)4]

Fragment-4 (f4) Figure S3 Different fragments used in Distortion Analysis for stereocontrolling TS

S7

Table S2 Computed Relative Distortion Energies in each Fragment and Total Relative Distortion Energies (∆∆EDagger

d) in the Type-I Imine trapping Stereocontrolling TS at the SMD(Toluene)M06LanL2DZ(Rh)6-31G(HCNOFPBr) Level of Theory as compared to that of Type-II TSs All Energies are in kcalmolab

Type-II Transition

States ∆∆EDagger

d (f1) ∆∆EDaggerd (f2) ∆∆EDagger

d (f3) ∆∆EDagger

d [∆∆EDagger (f1)+ ∆∆EDagger (f2)+ ∆∆EDagger (f3)]

re-re-(7-10)Dagger 172 09 428 609

si-si-(7-10)Dagger 23 08 -55 -24 re-si-(7-10)Dagger -27 -11 106 68 si-re-(7-10)Dagger 11 07 -33 -15 a f1 f2 and f3 are respectively (R)-PPA Imine (3) and Enol (7) b10 10 10 and 10 are different diastereomeric αβ-diamio esters as shown in Figure S2

si-(7-11)Dagger re-(7-11)

Dagger

(a) N-H insertion Type-I

113

153 101

159

101 154

112160

(-162) (-134)

(b) N-H insertion Type-I with imine (3)

S8

102

149

115153

254

252

101 155

112159

264

250

260

(-86) (-69)

(c) N-H insertion Type-II

115151

103151

112 162

100155

(-186) (-116)

(d) N-H insertion Type-II with imine (3)

S9

114150

102151 265

244

112 166

100155

249

249

260

H C N O F P Br Rh

(-102) (-51)

Figure S4 Stereocontrolling transition states involving relay proton transfer by (R)-PPA in the N-H insertion (two-component) reaction The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ (Rh)6-31G level of theory are with respect to the separated reactants are provided in parentheses Only select hydrogen and carbon atoms are shown for improved clarity

re-re-(7-10)Dagger si-si-(7-10)Dagger

Transition

States a b c d e f g h i j k l

re-re-(7-10)Dagger 278 238 254 245 238 236 281 264 278 255 - -

si-si-(7-10)Dagger 300 290 220 - 255 240 - 272 - 250 279 261

Figure S5 Optimized geometries of the stereocontrolling C-C bond formation and relay proton transfer in the imine trapping (three-component) reaction Distances are in Aring Only select hydrogen and fluorine atoms are shown for improved clarity

S10

OBn

CF3

F3C

CF3

F3C

180121

103118

254

[(OAc)4Rh2]

OBn

CF3F3C

CF3

F3C

129189

112

103

258

[(OAc)4Rh2]

re-re-(7-10)Dagger si-si-(7-10)Dagger

F3C

CF3

OBn

109

189133

103

235

CF3F3C

[(OAc)4Rh2]

F3CCF3

OBn

130

176112

103

266

CF3F3C

[(OAc)4Rh2]

H C N O P Br

re-si-(7-10)Dagger si-re-(7-10)Dagger

Figure S6 Stereocontrolling transition states involving trapping of enol by activated imine (which also involves a relay proton transfer by (R)-PPA) Only select hydrogen and carbon atoms are shown for improved clarity

S11

Table S3 Computed Relative Distortion Energies in each Fragment Total Relative Distortion Energies (∆∆EDagger

d) and Relative Interaction Energies (∆∆EDaggeri) in the Stereocontrolling TS at the

SMD(Toluene)M06LanL2DZ(Rh)6-31G(HCNOFPBr) Level of Theory All Energies are in kcalmolab

Transition States ∆∆EDagger

d (f1)

∆∆EDaggerd

(f2) ∆∆EDagger

d (f3)

∆∆EDaggerd

(f4)

∆∆EDagger d

[∆∆EDagger (f1)+ ∆∆EDagger (f2)+ ∆∆EDagger (f3)+ ∆∆EDagger

(f4)]

∆∆EDagger i

∆∆EDagger [∆∆EDagger

d

+ ∆∆EDagger

i]

Type-II Transition states re-re-(7-10)

Dagger 00 00 00 00 00 00 00 si-si-(7-10)Dagger 71 -18 219 -04 268 -207 61 re-si-(7-10)Dagger 130 22 37 00 189 -127 62 si-re-(7-10)Dagger 00 -33 228 -08 187 -150 37

a f1 f2 f3 and f4 are respectively (R)-PPA Imine (3) Enol (7) and [Rh2(OAc)4] b10 10 10 and 10 are different diastereomeric αβ-diamio esters as shown in Figure S2

(a) Space-filling models

re-re-(7-10)Dagger si-si-(7-10)Dagger

(b) Overlaid Images

Figure S7 Optimized geometry of (a) Space-filling models of Type-II stereodetermining TSs The blue ellipsoid region shows the distortion in (R)-PPA catalysts in si-si-(7-10)

Dagger TS (b) Overlaid images of the optimized geometries of (R)-PPAs as seen in the stereocontrolling transition states si-si-(7-10)

Dagger in green and re-re-(7-10)Dagger in red respectively

S12

re-re-(7-10)

Dagger si-si-(7-10)Dagger

re-si-(7-10)Dagger si-re-(7-10)

Dagger Figure S8 Different modes of stereocontrolling C-C bond formation transition states for the imine trapping pathway wherein dirhodium-bound enol reacts with the imine (activated by the phosphoric acid (R)-PPA) The approach of imine to the si-face of the enol makes the enol more distorted as compared to the re-face approach This is evident from the dihedral angle ω3 in respective diastereomeric transition states

S13

Table S4 The Relative Gibbs Free Energies (in kcalmol) of the Transition States Obtained at the SMD(Toluene)M06B3LYP LANL2DZ (Rh)6-31G level of theory with Axial Ligands (Chiral Broslashnsted Acid (R)-PPA and Tartaric Acid (TA))

Transition States ∆Grel

TA(6-7)Dagger -169

(R)-PPA(6-7)Dagger -173

TA((6-7))Dagger -139

(6-7)DaggerTA -100

TA(6-8)Dagger 31

(R)-PPA(6-8)Dagger 16

(R)-PPA(6-8)Dagger 06

TA(6-9)Dagger 82

Type-II Transition States with axial ligand re-(7-11)

DaggerTA -186

si-(7-11)DaggerTA -238

re-re-(7-10)DaggerTA -279

si-si-(7-10)DaggerTA -244

re-si-(7-10)Dagger TA -208

si-re-(7-10)DaggerTA -254

Table S5 The Total Electronic Energy (E0(gas) in au) and Gibbs Free Energy (G298(gas) in au) of Different Stationary Points Obtained at the B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory The Gibbs Free Energy of Different Stationary Points in the Condensed Phase (G298(in solvent) in au) are Obtained at the SMD(Toluene)M06LanL2DZ(Rh)6-31GB3LYPLanL2DZ(Rh)6-31G Level of Theory by Including Thermal and Entropic Corrections as Obtained from the Gas Phase Geometries

Stationary Points E0(gas) H298(gas) G298(gas) G298(in solvent) 1 -6076821244 -607511097 -607563177 -6071734882 2 -5154969217 -51532498 -51537418 -5150469541 3 -3127559309 -312735274 -3127407455 -3126830863

(R)-PPA -3222550671 -3222042658 -3222169558 -3220717269 [Rh2(OAc)4] -1133129934 -113289662 -113297512 -1132440516

TA -6073874288 -607260454 -607308186 -6070359961 N2 -1095207184 -109511813 -109533567 -1094622564 4 -174081914 -1740413039 -1740521573 -1739611371

(4-5)Dagger -1740801225 -1740397663 -1740503767 -1739593947

5 -1631308393 -1630914213 -1631017171 -163016901 (5-6)

Dagger -2146816951 -2146249476 -2146377523 -2145209682

6 -2146836965 -2146266687 -214639297 -2145226085 (6-7)

Dagger -2146830426 -214626472 -2146391306 -214522163

7 -2146854637 -2146284629 -2146410986 -2145242451 TA(6-7)

Dagger -2754241369 -2753546728 -2753704493 -2752261766

(R)-PPA(6-7)Dagger -536941607 -5368340504 -5368566597 -5365943577

((6-7))Dagger -2754241549 -2753549302 -2753696531 -27522543

TA((6-7))Dagger -3361654355 -3360832184 -3361010043 -3359292936

(6-7)Dagger -5369394529 -5368319532 -5368542021 -5365925856

(6-7)DaggerTA -5976811387 -5975607291 -5975859487 -5972968032

S14

7 -1013692892 -1013358545 -1013432926 -1012782428 7 -101370318 -1013368868 -1013442633 -1012789439

(6-8)Dagger -2146797391 -2146228739 -2146354732 -2145181305

TA(6-8)Dagger -275421771 -275352021 -2753675945 -2752229646

(R)-PPA(6-8)Dagger -5369389727 -5368311445 -5368538195 -5365913392

TA(6-8)Dagger -2754220266 -2753522515 -2753678193 -2752230746

(6-8)Dagger -2146800589 -214623158 -2146357533 -2145181785

(R)-PPA(6-8)Dagger -5369394648 -5368316109 -536854272 -5365914856

(6-9)Dagger -214678881 -2146220341 -2146349162 -2145174259

TA(6-9)Dagger -2754207853 -2753510541 -2753668363 -275222159

Type-I Transition States re-(7-11)

Dagger -4236260556 -4235421074 -4235595474 -4233496921

si-(7-11)Dagger -4236268311 -4235429131 -4235599926 -4233501417

re-re-(7-10)Dagger -7363837097 -7362785574 -7362994046 -7360328895

si-si-(7-10)Dagger -7363839186 -7362789665 -7362994029 -7360331463

re-si-(7-10)Dagger -7363842996 -7362792982 -7362996147 -7360331564

si-re-(7-10)Dagger -73638428 -7362793339 -7362997825 -7360336523

Type-II Transition States re-(7-11)

Dagger -536941297 -5368337704 -5368563558 -5365934489

si-(7-11)Dagger -5369423978 -536834982 -5368575349 -5365945761

re-re-(7-10)Dagger -8497002758 -8495717604 -8495972224 -8492781316

si-si-(7-10)Dagger -8496994535 -8495709447 -8495965862 -8492773514

re-si-(7-10)Dagger -8496997074 -8495711378 -8495965664 -849277028

si-re-(7-10)Dagger -8496997164 -8495711914 -8495968151 -8492776736

Type-II Transition States with Axial Ligand of Tartaric acid (TA) re-(7-11)

DaggerTA -5976830013 -5975626034 -5975883839 -5972981759

si-(7-11)DaggerTA -59768408 -5975637823 -5975892906 -5972990004

re-re-(7-10)DaggerTA -9104424645 -9103006363 -9103291077 -9099827333

si-si-(7-10)DaggerTA -9104411831 -9102998007 -9103286739 -9099821861

re-si-(7-10)DaggerTA -9104415671 -9103000229 -9103283014 -9099815978

si-re-(7-10)DaggerTA -9104413946 -9103000078 -9103288146 -9099823445

N-H Insertion Transition States interacting with imine (3) Type-I Transition States

re-(7-11)Dagger -7363827961

-7362779551

-7362990105 -7360317418

si-(7-11)Dagger -7363834631 -73627868 -736299481 -7360320086

Type-II Transition States

re-(7-11)Dagger -849698241 -8495698147 -849595798 -8492755027

si-(7-11)Dagger -8496988079 -8495705203 -8495969746 -8492763081

S15

Table S6 The Total Electronic Energy (E0(Toluene)) and Gibbs Free Energy (G298(in Toluene)) of Different Stationary Points Obtained at the SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory The Gibbs Free Energies in the Condensed Phase (G298(in solvent) in au) at the SMD(Toluene)M06def2-TZVP(Rh)6-31Glevel indicated as G(in

Toluene) is obtained by incorporating thermal and entropic corrections from the SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory

Stationary Points E0(Toluene) H298(Toluene) B3LYP

G298(Toluene)

M06 G298(in Toluene)

a

1 -6076894789 -607518421 -607569728 -607172706 2 -515509185 -515337151 -515384864 -5150454434 3 -3127576649 -3127370121 -3127425251 -3126831236

(R)-PPA -3222579845 -3222072254 -3222195929 -322071412

[Rh2(OAc)4] -113536814 -1135134801 -1135206882 -1134624351 N2 -1095151359 -109506225 -109527978 -109462251 4 -1743059278 -1742653165 -1742758552 -1741796807

(4-5)Dagger -1743042549 -1742638893 -1742742191 -1741782383

5 -1633557089 -1633162642 -1633261481 -1632357539 (5-6)

Dagger -2149069992 -2148502142 -2148626254 -2147395728

6 -2149088431 -2148518122 -2148642272 -2147412941 (6-7)

Dagger -214908378 -2148517698 -2148642439 -2147410052

(6-9)Dagger -2149047189 -2148478414 -2148602541 -2147357632

Type-II Transition States

re-(7-11)Dagger -5371689262 -5370614222 -5370835231 -5368119545

si-(7-11)Dagger -5371699453 -5370625438 -5370845689 -5368131177

re-re-(7-10)Dagger -8499291228 -8498005854 -8498256866 -8494966678

si-si-(7-10)Dagger -8499284276 -8497997719 -8498248849 -8494956077

re-si-(7-10)Dagger -849928564 -8498000415 -8498251981 -8494957268

S16

Optimized Cartesian Coordinates of Different Stationary Points obtained at B3LYP

LanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory -----------------------------------------------------------------------------

1 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-6076821244

Zero-point correction= 0158314 (HartreeParticle)

Thermal correction to Energy= 0170083

Thermal correction to Enthalpy= 0171028

Thermal correction to Gibbs Free Energy= 0118948

Sum of electronic and zero-point Energies= -607523810

Sum of electronic and thermal Energies= -607512041

Sum of electronic and thermal Enthalpies= -607511097

Sum of electronic and thermal Free Energies= -607563177

Cartesian Coordinates

6 -0500399 0402304 -0000062

6 -1621137 -0550197 -0000123

8 -1517469 -1762345 -0000050

8 -2815542 0094842 -0000019

7 -0848465 1673621 -0000037

7 -1119180 2779186 -0000017

6 0942950 0078890 -0000015

6 1386492 -1256233 -0000015

6 1904881 1106962 0000032

6 2751709 -1540050 0000031

1 0660044 -2057333 -0000052

6 3264980 0810382 0000077

1 1596295 2148345 0000033

6 3699154 -0516313 0000077

1 3072778 -2577968 0000030

1 3986253 1622613 0000113

1 4760204 -0747026 0000113

6 -3970207 -0759338 0000068

1 -3980007 -1394704 0889058

1 -4828255 -0087443 0000238

1 -3980247 -1394552 -0889030

-----------------------------------------------------------------------------

2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-5154969217

Zero-point correction= 0160906 (HartreeParticle)

Thermal correction to Energy= 0170997

Thermal correction to Enthalpy= 0171941

Thermal correction to Gibbs Free Energy= 0122742

Sum of electronic and zero-point Energies= -515336016

Sum of electronic and thermal Energies= -515325925

Sum of electronic and thermal Enthalpies= -515324980

Sum of electronic and thermal Free Energies= -515374180

Cartesian Coordinates

S17

6 2779046 0017639 -0018352

8 3232972 -0817970 0739004

7 3503034 0999305 -0637469

1 4504117 0893656 -0620218

1 3085653 1509220 -1399700

8 1464526 0134088 -0351143

6 0587117 -0826108 0273559

1 0729241 -1805226 -0196312

1 0875377 -0925222 1325170

6 -0836004 -0352987 0122504

6 -1193583 0960118 0457826

6 -1829425 -1234285 -0315982

6 -2518627 1379967 0355629

1 -0425230 1652886 0788129

6 -3159522 -0818384 -0409833

1 -1561477 -2252590 -0587053

6 -3506801 0490448 -0075619

1 -2782429 2401460 0615078

1 -3920068 -1514747 -0751460

1 -4539610 0818041 -0152634

-----------------------------------------------------------------------------

3 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-31275593085

Zero-point correction= 0193215 (HartreeParticle)

Thermal correction to Energy= 0205624

Thermal correction to Enthalpy= 0206568

Thermal correction to Gibbs Free Energy= 0151854

Sum of electronic and zero-point Energies= -3127366094

Sum of electronic and thermal Energies= -3127353685

Sum of electronic and thermal Enthalpies= -3127352740

Sum of electronic and thermal Free Energies= -3127407455

Cartesian Coordinates

6 -5762128 -1152861 -0363427

6 -4374978 -1279791 -0424611

6 -3544434 -0200861 -0083420

6 -4127819 1013170 0321350

6 -5511304 1137988 0379833

6 -6332176 0056235 0038644

1 -6396231 -1993588 -0628988

1 -3927532 -2219899 -0738599

1 -3475131 1839675 0581846

1 -5956582 2078181 0692314

1 -7412592 0157998 0086730

6 -2088210 -0363335 -0156843

1 -1737220 -1353505 -0485391

7 -1270796 0583073 0124824

6 0113654 0353348 0094332

6 0713908 -0841988 0529315

6 0940269 1400514 -0347223

6 2098311 -0997444 0493655

S18

1 0097789 -1640747 0930545

6 2321987 1246863 -0402572

1 0475595 2330672 -0657818

6 2892294 0044339 0017359

1 2556855 -1916625 0840465

1 2952262 2053949 -0758449

35 4790918 -0168991 -0037565

-----------------------------------------------------------------------------

(R)-PPA -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-3222550671

Zero-point correction= 0463984 (HartreeParticle)

Thermal correction to Energy= 0507069

Thermal correction to Enthalpy= 0508013

Thermal correction to Gibbs Free Energy= 0381113

Sum of electronic and zero-point Energies= -3222086687

Sum of electronic and thermal Energies= -3222043602

Sum of electronic and thermal Enthalpies= -3222042658

Sum of electronic and thermal Free Energies= -3222169558

Cartesian Coordinates

6 2204140 3457862 -1409347

6 3143302 2434965 -1131492

6 2807422 1305188 -0411217

6 1475431 1221244 0085217

6 0528101 2216814 -0080687

6 0869919 3352143 -0896895

1 4158320 2547706 -1501549

6 -2723936 2928085 1859198

6 -3488296 1814993 1431621

6 -2949276 0805100 0658421

6 -1590676 0946063 0254152

6 -0824669 2067487 0532736

6 -1367727 3061625 1418669

1 -4520957 1735365 1759096

6 -1165592 5078425 2770098

6 -0606337 4156133 1913263

1 -0561453 5900267 3142833

1 0432106 4254383 1620544

6 -2515831 4961952 3176880

6 -3275333 3905428 2731804

1 -2943912 5699767 3848660

1 -4308101 3793192 3050530

6 0307135 5424921 -2048210

6 -0066339 4359222 -1259080

1 -0428921 6176748 -2317024

1 -1090637 4278930 -0917105

6 1635865 5547239 -2517998

6 2561674 4579675 -2206039

1 1916729 6396556 -3133333

1 3581224 4649768 -2575495

8 -1038270 -0067159 -0537085

8 1123260 0070393 0795324

S19

15 0114832 -1003749 0114884

8 -0285513 -2055529 1067292

8 0819237 -1501823 -1237749

1 1020689 -2447329 -1180950

6 -3806018 -0335097 0225852

6 -3453771 -1672562 0455988

6 -5032617 -0059511 -0395522

6 -4313198 -2701264 0064767

6 -5886263 -1094024 -0779848

6 -5530704 -2423149 -0555105

6 3811452 0232848 -0181274

6 4631609 -0186853 -1238254

6 4004940 -0342297 1085049

6 5627319 -1142916 -1033070

6 5001243 -1297418 1282769

6 5820836 -1702988 0228363

1 4489101 0231226 -2228396

1 3390723 -0033370 1921411

1 6605182 -2432700 0391346

1 -2522151 -1917929 0954943

1 -5319757 0969343 -0584879

1 -6195658 -3226380 -0846461

6 -7170227 -0762738 -1494056

6 -3886370 -4129227 0294523

9 -3375744 -4303535 1529978

9 -8071935 -1762605 -1402040

9 -7744637 0353895 -0991879

9 -6960922 -0534896 -2810620

9 -4916191 -4992558 0152142

9 -2929374 -4502811 -0585480

6 6460219 -1617890 -2195624

6 5177464 -1935157 2638016

9 6590728 -0662613 -3141757

9 7700441 -1980790 -1805612

9 5903014 -2694329 -2795496

9 6477477 -2202065 2892593

9 4719773 -1144732 3630694

9 4511363 -3107660 2719508

-----------------------------------------------------------------------------

TA (Tartaric Acid) -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-6073874288

Zero-point correction= 0115860 (HartreeParticle)

Thermal correction to Energy= 0126031

Thermal correction to Enthalpy= 0126975

Thermal correction to Gibbs Free Energy= 0079243

Sum of electronic and zero-point Energies= -607271569

Sum of electronic and thermal Energies= -607261398

Sum of electronic and thermal Enthalpies= -607260454

Sum of electronic and thermal Free Energies= -607308186

Cartesian Coordinates

6 0574579 0415351 -0502604

S20

1 0456150 0580145 -1584439

8 0561756 1634693 0211895

1 -0343398 1986682 0163826

6 -0514444 -0566568 -0054604

1 -0441014 -1456994 -0690117

8 -0313972 -0876243 1318380

1 -0722026 -1732551 1499540

6 -1906381 0052577 -0194499

8 -2141600 1242532 -0297202

8 -2872829 -0878750 -0125302

1 -3726348 -0411312 -0141779

6 1944569 -0252955 -0298044

8 2227875 -1297408 -0834952

8 2775831 0417720 0505510

1 2290214 1203243 0824842

-----------------------------------------------------------------------------

[Rh2(OAc)4] -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-11331299337

Zero-point correction= 0210586 (HartreeParticle)

Thermal correction to Energy= 0232369

Thermal correction to Enthalpy= 0233313

Thermal correction to Gibbs Free Energy= 0154814

Sum of electronic and zero-point Energies= -1132919348

Sum of electronic and thermal Energies= -1132897564

Sum of electronic and thermal Enthalpies= -1132896620

Sum of electronic and thermal Free Energies= -1132975120

Cartesian Coordinates

45 0003069 -0003793 1193282

45 0003729 -0003149 -1193183

8 -1450862 1460339 -1133841

6 -1864590 1866559 0000248

8 -1453043 1458238 1134241

6 -2962888 2903965 -0001174

1 -3930253 2392537 -0051333

1 -2930879 3491640 0917148

1 -2872873 3547269 -0877862

8 1457667 -1465780 -1133762

6 1870909 -1872504 0000369

8 1458534 -1464929 1134355

6 2969505 -2909365 -0001168

1 2941110 -3493649 0919396

1 2876146 -3556046 -0875042

1 3936319 -2397541 -0057371

8 1466632 1451296 -1132943

6 1872142 1865055 0001364

8 1464556 1452061 1135161

6 2907563 2965095 0001304

1 3509165 2919207 0910077

1 3537553 2890849 -0886340

1 2393449 3932024 -0023584

8 -1456712 -1461346 1132751

S21

6 -1869277 -1868099 -0001644

8 -1457605 -1459209 -1135340

6 -2966244 -2906849 0000406

1 -2961204 -3467055 -0935252

1 -2848480 -3575978 0854417

1 -3932023 -2399382 0098080

-----------------------------------------------------------------------------

N2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-1095207184

Zero-point correction= 0005600 (HartreeParticle)

Thermal correction to Energy= 0007961

Thermal correction to Enthalpy= 0008905

Thermal correction to Gibbs Free Energy= -0012849

Sum of electronic and zero-point Energies= -109515118

Sum of electronic and thermal Energies= -109512758

Sum of electronic and thermal Enthalpies= -109511813

Sum of electronic and thermal Free Energies= -109533567

Cartesian Coordinates

7 0000000 0000000 0552646

7 0000000 0000000 -0552646

-----------------------------------------------------------------------------

4 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-17408191398

Zero-point correction= 0369815 (HartreeParticle)

Thermal correction to Energy= 0405156

Thermal correction to Enthalpy= 0406101

Thermal correction to Gibbs Free Energy= 0297567

Sum of electronic and zero-point Energies= -1740449324

Sum of electronic and thermal Energies= -1740413983

Sum of electronic and thermal Enthalpies= -1740413039

Sum of electronic and thermal Free Energies= -1740521573

Cartesian Coordinates

6 2291966 0505940 2107405

8 1045030 0709546 1931860

45 0164960 0105913 0159621

8 0684491 1915855 -0727315

6 1829080 2024172 -1278037

8 2712942 1115808 -1357598

45 2323194 -0732347 -0519228

8 1814488 -2535680 0357907

6 0683780 -2650834 0922924

8 -0208026 -1742741 1010614

8 -0560241 -0557320 -1667951

6 0231761 -1136322 -2479640

8 1468136 -1361793 -2289229

8 3077491 -0062752 1287826

S22

6 -2134179 0858336 0949513

6 -2004456 2323144 0652661

8 -1583640 3130367 1456183

8 -2394019 2624096 -0594731

6 -2189574 3997451 -0974180

1 -2577419 4076447 -1989404

1 -2729363 4666890 -0301004

1 -1123976 4231516 -0945732

7 -1841213 0662347 2252329

7 -1555515 0483256 3326252

6 -3121082 -0109865 0373721

6 -3686046 -1117407 1175084

6 -3495676 -0041158 -0978684

6 -4601148 -2023586 0644043

1 -3418571 -1204316 2223314

6 -4420509 -0945133 -1498212

1 -3055890 0708522 -1618882

6 -4978116 -1941334 -0696427

1 -5023841 -2790538 1286595

1 -4700226 -0869254 -2545317

1 -5695836 -2643706 -1109726

6 2880996 1012163 3404226

1 2210717 0777134 4233912

1 3867084 0578403 3571202

1 2971438 2102031 3350491

6 -0351802 -1568537 -3806525

1 -0298008 -0727869 -4506866

1 0222156 -2398625 -4220338

1 -1400421 -1844278 -3683855

6 2154049 3365084 -1899400

1 1458332 3561337 -2720992

1 2018386 4154468 -1154939

1 3176915 3376077 -2275353

6 0355179 -3980799 1563194

1 1129412 -4714618 1339838

1 0275987 -3849339 2646796

1 -0615284 -4330927 1201961

-----------------------------------------------------------------------------

(4-5)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-3985785 cm-1)

Electronic energy=-1740801225

Zero-point correction= 0367371 (HartreeParticle)

Thermal correction to Energy= 0402618

Thermal correction to Enthalpy= 0403562

Thermal correction to Gibbs Free Energy= 0297458

Sum of electronic and zero-point Energies= -1740433854

Sum of electronic and thermal Energies= -1740398607

Sum of electronic and thermal Enthalpies= -1740397663

Sum of electronic and thermal Free Energies= -1740503767

Cartesian Coordinates

6 2112548 0980327 2044796

8 0851965 0948000 1838426

S23

45 0124715 0049052 0117178

8 0407107 1828098 -0931916

6 1537044 2061752 -1478205

8 2553132 1306497 -1461557

45 2449406 -0488475 -0444324

8 2212529 -2257683 0616985

6 1106821 -2502172 1177011

8 0061592 -1761995 1147478

8 -0407056 -0909733 -1652270

6 0503672 -1412365 -2392114

8 1749416 -1412306 -2160482

8 3007138 0480192 1301383

6 -1949875 0542706 0575583

6 -2121075 2035603 0514201

8 -1921777 2818771 1419446

8 -2460357 2387179 -0739654

6 -2388932 3796500 -1019476

1 -2719334 3903843 -2052209

1 -3039174 4357402 -0344169

1 -1360200 4143219 -0906062

7 -1889638 0374673 2344219

7 -1583198 -0064670 3315463

6 -3090834 -0321031 0188924

6 -2890665 -1699312 -0019840

6 -4392193 0204156 0039102

6 -3958081 -2520721 -0374967

1 -1897620 -2109523 0106029

6 -5452317 -0617838 -0327604

1 -4568930 1261986 0199777

6 -5237067 -1983645 -0533618

1 -3790871 -3582106 -0532687

1 -6446598 -0197624 -0445692

1 -6066353 -2626603 -0815109

6 2563301 1707474 3292886

1 1941372 1413763 4141653

1 3613541 1498485 3497047

1 2430283 2783974 3144391

6 0038135 -2044202 -3686870

1 -0055356 -1261163 -4447071

1 0765920 -2778989 -4033360

1 -0943525 -2502270 -3553393

6 1666804 3385218 -2202732

1 0800266 3541450 -2849934

1 1685292 4196231 -1467352

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6 0992930 -3780438 1979881

1 1857468 -4419616 1801073

1 0940537 -3531007 3044588

1 0070635 -4305794 1719511

-----------------------------------------------------------------------------

5 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-16313083925

Zero-point correction= 0360004 (HartreeParticle)

S24

Thermal correction to Energy= 0393235

Thermal correction to Enthalpy= 0394180

Thermal correction to Gibbs Free Energy= 0291221

Sum of electronic and zero-point Energies= -1630948388

Sum of electronic and thermal Energies= -1630915157

Sum of electronic and thermal Enthalpies= -1630914213

Sum of electronic and thermal Free Energies= -1631017171

Cartesian Coordinates

6 1539901 0942109 2342779

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45 -0000482 0078654 0006323

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6 1803193 2037532 -1206413

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6 -2197090 2055137 0273983

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8 -2269960 2733507 -0881033

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1 -2426594 4543300 -1773245

1 -3233144 4452878 -0173041

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1 -2006340 -1913830 -0837373

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1 -4470661 1190599 0864772

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1 -3987004 -3415816 -0938993

1 -6427944 -0318878 0792163

1 -6185566 -2618613 -0113750

6 1690936 1620373 3687063

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1 0520496 -1307796 -4442147

1 1620088 -2635349 -3982390

1 -0141263 -2749163 -3671287

6 2131564 3358892 -1869639

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1 3130433 3324882 -2305318

6 0284401 -3769506 1997784

1 1071217 -4513210 1867340

S25

1 0198943 -3531453 3063438

1 -0678552 -4161491 1664706

-----------------------------------------------------------------------------

(5-6)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1480310 cm-1)

Electronic energy=-21468169509

Zero-point correction= 0522932 (HartreeParticle)

Thermal correction to Energy= 0566531

Thermal correction to Enthalpy= 0567475

Thermal correction to Gibbs Free Energy= 0439427

Sum of electronic and zero-point Energies= -2146294019

Sum of electronic and thermal Energies= -2146250420

Sum of electronic and thermal Enthalpies= -2146249476

Sum of electronic and thermal Free Energies= -2146377523

Cartesian Coordinates

6 -0730684 0213275 -0529911

6 -1375916 -1111184 -0795806

8 -1756519 -1919863 0033164

45 1294842 -0034113 -0091202

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6 3128041 1536763 -1749828

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6 -1704506 -2694269 -2511007

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1 -0993894 -3390957 -2061981

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6 -2601585 0981884 1818076

8 -2707698 2171975 2037398

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1 -0572015 0813371 1981678

6 -1372418 1415362 -1019006

6 -2653306 1382057 -1629999

6 -0729150 2669407 -0882452

6 -3241169 2542944 -2114419

1 -3175149 0437534 -1733784

6 -1328334 3828493 -1360962

1 0233331 2709203 -0391640

6 -2578012 3768072 -1982812

1 -4216026 2498264 -2590386

S26

1 -0823658 4783165 -1248483

1 -3040694 4676026 -2359635

6 -4942708 0718377 1580342

1 -5271132 0883245 2614227

1 -4886870 1700369 1099436

6 -5894002 -0203338 0850541

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1 -4436613 -1706883 0350040

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6 2301216 2855750 3009447

1 1746928 3709774 2612768

1 1746017 2477836 3874371

1 3297485 3161301 3328787

-----------------------------------------------------------------------------

6 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-21468369648

Zero-point correction= 0526055 (HartreeParticle)

Thermal correction to Energy= 0569334

Thermal correction to Enthalpy= 0570278

Thermal correction to Gibbs Free Energy= 0443995

Sum of electronic and zero-point Energies= -2146310910

Sum of electronic and thermal Energies= -2146267631

Sum of electronic and thermal Enthalpies= -2146266687

Sum of electronic and thermal Free Energies= -2146392970

Cartesian Coordinates

6 -1015897 0331991 -0144763

6 -1563707 -0891417 -0774249

8 -1873126 -1885986 -0116067

45 1226159 -0086408 -0066294

8 1753912 1448858 -1350172

6 2987962 1706363 -1538878

8 3975392 1110531 -1008420

S27

45 3620890 -0463197 0287345

8 3087841 -2021336 1569006

6 1868822 -2268279 1787024

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6 -1968372 -2103342 -2745421

1 -1970453 -1891589 -3814608

1 -2953588 -2447045 -2421732

1 -1219864 -2860867 -2505614

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6 -2581711 0528560 1947972

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6 -1591921 3328519 -2427714

1 -1285488 1229937 -2726032

6 -1571306 4100582 -0155157

1 -1230925 2637227 1348217

6 -1696926 4379712 -1514158

1 -1675136 3525003 -3493335

1 -1635907 4900498 0577495

1 -1866166 5396347 -1856529

6 -4917578 0502196 1598509

1 -4945213 0153094 2635750

1 -5118474 1577059 1594532

6 -5870761 -0252610 0709917

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6 -6453791 -2201858 -0601156

1 -4533929 -1905630 0332987

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1 -7408319 1251704 0870568

6 -7726271 -1674470 -0832949

1 -6179674 -3165224 -1021508

1 -9053022 -0010715 -0481123

1 -8444189 -2225958 -1433034

6 1536306 -3421524 2709613

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1 1961897 -2490254 -3942530

1 3494380 -3202854 -3347091

6 3302157 2820634 -2514652

1 3556866 2379796 -3484433

1 2437334 3472740 -2640364

S28

1 4168420 3387175 -2167255

6 2342667 2322598 3390585

1 2139062 3336337 3031161

1 1529640 2044082 4066513

1 3294703 2309539 3920719

-----------------------------------------------------------------------------

(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-9958299 cm-1)

Electronic energy=-21468304255

Zero-point correction= 0521830 (HartreeParticle)

Thermal correction to Energy= 0564762

Thermal correction to Enthalpy= 0565706

Thermal correction to Gibbs Free Energy= 0439119

Sum of electronic and zero-point Energies= -2146308596

Sum of electronic and thermal Energies= -2146265664

Sum of electronic and thermal Enthalpies= -2146264720

Sum of electronic and thermal Free Energies= -2146391306

Cartesian Coordinates

6 -0378530 1615399 -0595021

6 0253096 2199167 -1775320

8 -0120783 1766560 -2904508

45 1185938 -0049740 -0089065

8 2610484 1259713 0635422

6 3703942 0787674 1091960

8 4040692 -0434996 1138619

45 2716588 -1875710 0468829

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6 0170939 -2752234 -0675742

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6 3050723 -0803056 -2218074

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8 0389848 -0295818 1814742

6 0891695 -1162282 2603060

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6 1918419 3443599 -2864938

1 2658973 4180861 -2557925

1 1229456 3869233 -3597171

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7 -1500989 0828612 -1215524

6 -2830859 1395953 -1211239

8 -3062757 2550366 -1458286

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1 -1028686 1025662 -2330033

1 -1479559 -0168758 -0966367

6 -0675876 2348584 0661348

6 0045480 3493120 1051556

6 -1680037 1882009 1531207

6 -0245997 4147612 2246566

1 0840557 3867368 0421796

6 -1973089 2545791 2720490

S29

1 -2226386 0975182 1293394

6 -1259422 3686475 3088061

1 0325155 5031593 2517502

1 -2758648 2161211 3365752

1 -1485603 4204262 4015594

6 -0860599 -3746362 -1163482

1 -1033452 -3595121 -2233553

1 -1810716 -3574819 -0649502

1 -0519359 -4766306 -0987989

6 0250585 -1281508 3969774

1 -0518652 -2060820 3934190

1 -0221358 -0339032 4250404

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1 4500317 0069624 -3524933

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1 5696982 1393709 1629372

1 4418197 1985007 2708014

1 4618492 2736649 1118944

6 -5120128 0854223 -0972688

1 -5374033 1120663 -2002183

1 -5205143 1751331 -0355002

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6 -6565308 -1178056 -1341521

6 -6139018 -0451956 0922233

6 -7337551 -2234961 -0858235

1 -6433797 -1047621 -2412741

6 -6907596 -1509007 1407806

1 -5675961 0246299 1614888

6 -7508575 -2401867 0517172

1 -7806667 -2924754 -1553609

1 -7042527 -1633317 2478203

1 -8111858 -3222475 0894442

-----------------------------------------------------------------------------

TA(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8724055 cm-1)

Electronic energy=-27542413691

Zero-point correction= 0638723 (HartreeParticle)

Thermal correction to Energy= 0693697

Thermal correction to Enthalpy= 0694641

Thermal correction to Gibbs Free Energy= 0536876

Sum of electronic and zero-point Energies= -2753602646

Sum of electronic and thermal Energies= -2753547672

Sum of electronic and thermal Enthalpies= -2753546728

Sum of electronic and thermal Free Energies= -2753704493

Cartesian Coordinates

6 2681524 -1567741 -0030922

6 2774371 -2645076 -1003605

8 3108654 -2339945 -2185152

45 0344510 -1075666 -0209277

S30

8 -0282265 -2830496 0657549

6 -1531074 -3023543 0822912

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45 -2011272 -0431753 -0392574

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6 -0113345 1608338 -1401437

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6 -0744099 0380611 2089279

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6 -0670497 1035390 3452459

1 -0614955 2121858 3324804

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6 -1056757 -2571404 -4041827

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1 -1482062 -3571099 -3900822

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1 -2898947 -4646910 1157942

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1 6560482 1270890 0601274

6 6118019 3238884 -0193675

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S31

6 6310082 5437643 -1202229

1 6629748 3586623 -2257991

6 5726879 5230977 1135380

1 5600311 3220430 1898745

6 5985191 6030460 0019164

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6 -6926894 1260366 0198888

1 -7154017 0564079 -0620762

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1 -5622201 0124042 1078517

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1 -6390487 2728914 -1259716

8 -5770605 3313189 0649455

1 -5209735 4003114 0270773

6 -4595368 1691215 -0678029

8 -4344104 0499611 -0525388

8 -3732503 2597804 -1112756

1 -2827940 2199112 -1234928

6 -8246782 1951351 0576773

8 -8900317 2564828 -0232961

8 -8606715 1802617 1857165

1 -7902706 1282548 2291008

-----------------------------------------------------------------------------

(R)-PPA(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-9881507 cm-1)

Electronic energy=-53694160703

Zero-point correction= 0987729 (HartreeParticle)

Thermal correction to Energy= 1074622

Thermal correction to Enthalpy= 1075566

Thermal correction to Gibbs Free Energy= 0849473

Sum of electronic and zero-point Energies= -5368428341

Sum of electronic and thermal Energies= -5368341448

Sum of electronic and thermal Enthalpies= -5368340504

Sum of electronic and thermal Free Energies= -5368566597

Cartesian Coordinates

7 -5437876 0221282 1404694

6 -6837565 0600838 1396054

8 -6955342 1768972 0756348

6 -5097648 -1236043 1301056

8 -7703107 -0036104 1937393

1 -4889335 0794843 0751515

45 -2828755 -1011881 0569010

45 -0605536 -0581513 -0362281

8 -3527731 0573026 -0601330

8 -1968945 -2509895 1716551

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8 -0307486 0734645 1267327

8 0086230 -2130538 0826768

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8 -3093688 -2361355 -0961388

S32

8 -1065885 -1892083 -1868601

6 -2178080 -2504869 -1835113

6 -2704776 1206455 -1356564

6 -1239590 0916932 2132060

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6 -6013188 -3424406 0419597

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1 -5639610 -3937526 1295544

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1 -6814831 -5218244 -0436701

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1 -7689223 -4086298 -2477003

6 -4856212 -1590820 2682797

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1 -8425499 3900140 -1543687

6 -10217249 0498064 -2034224

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6 -10176945 1422643 -3080938

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1 -10719184 -0455523 -2168331

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6 -0134902 -3838406 2454803

1 0631922 -3416272 3111191

1 -0909041 -4322413 3050299

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1 0030931 1594792 3720527

1 -0876267 2877556 2914564

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6 6234671 3898995 1477652

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6 4046436 3743052 0393222

S33

6 4441371 2468525 -0106498

6 5695821 1919535 0096854

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1 4710554 5425786 1529218

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1 9019191 4601644 3333991

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8 4085796 -0388258 0419116

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8 2232774 0979027 1272289

1 1223189 0941593 1336661

6 4765558 -3009104 -0537093

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6 5342018 -4043023 0208422

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6 3403202 -5439377 -0158350

6 2701213 4312707 0119614

6 1986459 4939727 1151976

6 2126761 4270530 -1159440

6 0740202 5515542 0907772

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1 2399149 4962764 2154035

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1 3006204 -2399201 -1644699

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6 5280063 -6312708 1269230

6 1493051 -4679985 -1559570

9 1526128 -5855679 -2237175

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9 5113350 -6048498 2585452

S34

9 0494942 -4803809 -0649273

9 1137288 -3723564 -2429274

6 -0049511 6124609 2034168

6 0319588 4843259 -2795222

9 0727948 6452794 3086010

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9 -0997706 5265964 2496367

9 -1031107 4973019 -2794362

9 0806988 5872477 -3525464

9 0621106 3710603 -3454684

-----------------------------------------------------------------------------

((6-7))Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6660393 cm-1)

Electronic energy=-27542415494

Zero-point correction= 0637863 (HartreeParticle)

Thermal correction to Energy= 0691303

Thermal correction to Enthalpy= 0692247

Thermal correction to Gibbs Free Energy= 0545018

Sum of electronic and zero-point Energies= -2753603686

Sum of electronic and thermal Energies= -2753550247

Sum of electronic and thermal Enthalpies= -2753549302

Sum of electronic and thermal Free Energies= -2753696531

Cartesian Coordinates

6 -0708104 1712637 0949264

6 -0803071 1331284 2330904

8 -0047715 0541744 2997768

45 -1828649 -0145870 -0064221

8 -3430906 -0187239 1254490

6 -4355424 -1049600 1067836

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6 -1416304 2933651 0436683

S35

6 -2760601 3204335 0767310

6 -0783399 3826502 -0448017

6 -3410110 4331517 0276215

1 -3306060 2508597 1388288

6 -1441839 4952908 -0946466

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1 0336526 -3189999 2568138

6 -5544392 -0979261 2001702

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1 5626990 -2454454 -1213608

S36

-----------------------------------------------------------------------------

TA((6-7))Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2129487 cm-1)

Electronic energy=-33616543545

Zero-point correction= 0755814 (HartreeParticle)

Thermal correction to Energy= 0821226

Thermal correction to Enthalpy= 0822171

Thermal correction to Gibbs Free Energy= 0644312

Sum of electronic and zero-point Energies= -3360898540

Sum of electronic and thermal Energies= -3360833128

Sum of electronic and thermal Enthalpies= -3360832184

Sum of electronic and thermal Free Energies= -3361010043

Cartesian Coordinates

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8 -2346464 -1750836 2671701

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6 -0305875 2078158 -2291436

S37

1 0439916 2685027 -2806061

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S38

6 8527503 2749879 -0491443

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8 9491815 1929187 -0922660

1 9099955 1036196 -0980541

-----------------------------------------------------------------------------

(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6222485 cm-1)

Electronic energy=-53693945293

Zero-point correction= 0987340 (HartreeParticle)

Thermal correction to Energy= 1074053

Thermal correction to Enthalpy= 1074998

Thermal correction to Gibbs Free Energy= 0852508

Sum of electronic and zero-point Energies= -5368407189

Sum of electronic and thermal Energies= -5368320476

Sum of electronic and thermal Enthalpies= -5368319532

Sum of electronic and thermal Free Energies= -5368542021

Cartesian Coordinates

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1 -0612769 2082703 1771292

S39

6 -0181742 5177152 0455708

1 1040309 5629054 -1261820

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6 -8525193 -0962312 -3615373

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1 -9306722 -0927402 -4368446

1 -8415569 1166513 -3391652

S40

6 -7904390 -3960079 1575301

6 -7128569 -3041665 0903292

1 -8942659 -3727703 1793456

1 -7558619 -2094175 0602199

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9 -0229532 -6349637 -3240595

9 1298810 -4804036 -3321785

-----------------------------------------------------------------------------

(6-7)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-3995958 cm-1)

Electronic energy=-59768113872

Zero-point correction= 1104522 (HartreeParticle)

Thermal correction to Energy= 1203152

Thermal correction to Enthalpy= 1204096

S41

Thermal correction to Gibbs Free Energy= 0951900

Sum of electronic and zero-point Energies= -5975706865

Sum of electronic and thermal Energies= -5975608235

Sum of electronic and thermal Enthalpies= -5975607291

Sum of electronic and thermal Free Energies= -5975859487

Cartesian Coordinates

7 -0145821 0099970 1177967

6 0392914 0556631 2467333

8 -0148818 -0228360 3401206

6 0015623 0953446 -0017601

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S42

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S43

6 -5452172 3982214 -1064662

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-----------------------------------------------------------------------------

7 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-10137031797

Zero-point correction= 0313425 (HartreeParticle)

S44

Thermal correction to Energy= 0333368

Thermal correction to Enthalpy= 0334312

Thermal correction to Gibbs Free Energy= 0260547

Sum of electronic and zero-point Energies= -1013389755

Sum of electronic and thermal Energies= -1013369812

Sum of electronic and thermal Enthalpies= -1013368868

Sum of electronic and thermal Free Energies= -1013442633

Cartesian Coordinates

6 1958158 -0328915 0244868

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8 1824584 -2724352 0230438

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1 -6007122 2235003 -1322999

1 -7256569 1641131 0742103

1 0978214 -2581442 -0284143

-----------------------------------------------------------------------------

7 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-10136928918

Zero-point correction= 0313090 (HartreeParticle)

S45

Thermal correction to Energy= 0333403

Thermal correction to Enthalpy= 0334347

Thermal correction to Gibbs Free Energy= 0259966

Sum of electronic and zero-point Energies= -1013379802

Sum of electronic and thermal Energies= -1013359489

Sum of electronic and thermal Enthalpies= -1013358545

Sum of electronic and thermal Free Energies= -1013432926

Cartesian Coordinates

6 -1966382 0359828 0287872

6 -2163797 1705424 0240034

8 -3347655 2306607 -0039702

8 -1169845 2571603 0470570

6 -1039012 3675264 -0446918

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6 -3869064 -2829141 -0449331

1 -1891530 -2083594 -0849289

6 -5116510 -2573447 0126824

1 -6284439 -1151709 1250582

1 -3686661 -3775646 -0950978

1 -5906257 -3317280 0080802

6 2618207 -0170196 -1108539

1 2537926 0843481 -1514143

1 2555774 -0865747 -1953298

6 3901507 -0369521 -0341782

6 4074141 0196293 0928568

6 4957325 -1087810 -0912403

6 5280160 0045767 1611187

1 3253633 0743476 1382867

6 6169698 -1231412 -0234224

1 4830597 -1539950 -1893177

6 6333448 -0665788 1030316

1 5399870 0485228 2597580

1 6980365 -1792395 -0690554

1 7273167 -0781155 1562850

1 -3963764 1636324 -0372913

-----------------------------------------------------------------------------

(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1104784 cm-1)

Electronic energy=-21467973913

Zero-point correction= 0524914 (HartreeParticle)

S46

Thermal correction to Energy= 0567708

Thermal correction to Enthalpy= 0568653

Thermal correction to Gibbs Free Energy= 0442659

Sum of electronic and zero-point Energies= -2146272477

Sum of electronic and thermal Energies= -2146229683

Sum of electronic and thermal Enthalpies= -2146228739

Sum of electronic and thermal Free Energies= -2146354732

Cartesian Coordinates

6 3403513 -2201751 -0845733

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45 1738919 -0129892 0362952

8 3359321 0443495 1472143

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6 -1742236 2880349 2888803

1 -0583253 1199203 3559427

6 -3133407 2519744 0963472

1 -3090320 0572970 0102126

6 -2660978 3378244 1954846

1 -1359571 3532100 3670573

1 -3848281 2874658 0225078

1 -3003363 4407781 2007034

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6 -6350906 -0056888 0063510

6 -6906596 0678073 -2575514

1 -5939364 -1165403 -3129673

S47

6 -7011567 1141531 -0203627

1 -6131819 -0342518 1088095

6 -7291398 1509547 -1522253

1 -7124991 0959709 -3601320

1 -7310333 1785943 0617522

1 -7810366 2441316 -1727501

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6 -0805370 -0972447 -3115014

1 -1767300 -0975363 -2598910

1 -0850811 -0325740 -3992535

1 -0590030 -1990499 -3457769

-----------------------------------------------------------------------------

TA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-751127 cm-1)

Electronic energy=-27542177098

Zero-point correction= 0641985 (HartreeParticle)

Thermal correction to Energy= 0696556

Thermal correction to Enthalpy= 0697500

Thermal correction to Gibbs Free Energy= 0541765

Sum of electronic and zero-point Energies= -2753575724

Sum of electronic and thermal Energies= -2753521154

Sum of electronic and thermal Enthalpies= -2753520210

Sum of electronic and thermal Free Energies= -2753675945

Cartesian Coordinates

6 1707046 -2129316 -2338884

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45 0119256 -1704749 0062256

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8 1227920 1092068 -0898455

6 -0016619 1006286 -1124035

8 -0754897 -0004074 -0874697

8 -0199758 -0852023 1929601

6 0628874 -0053122 2432376

8 1738036 0295589 1870143

8 2570054 -1333776 -1845751

6 -3398259 -1460810 -0055026

6 -2802845 -2699297 -0363472

8 -2225753 -3493408 0388906

S48

8 -2902856 -2982112 -1745042

6 -2253664 -4179654 -2190581

1 -2607964 -4345170 -3210158

1 -1168357 -4059046 -2180233

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7 -3539678 -0611347 -1255838

6 -4873444 -0014761 -1563942

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8 -4665809 1196661 -2072777

1 -2797176 0109272 -1271303

1 -3318218 -1290306 -2014895

6 -3533434 -0827957 1236105

6 -3395304 -1575807 2433090

6 -3837715 0547407 1370581

6 -3556861 -0975079 3674208

1 -3143790 -2626383 2361450

6 -3998377 1140075 2623996

1 -3952425 1182384 0495985

6 -3860266 0388437 3789847

1 -3448432 -1582674 4569562

1 -4240674 2198576 2679899

1 -3997839 0846444 4765161

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1 -5543130 2550822 -3303532

1 -6637379 1253752 -2741007

6 -6321392 2849104 -1309846

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6 -7160274 2343211 -0306056

6 -6304263 5001671 -0189642

1 -5250843 4581201 -2020987

6 -7562948 3161420 0748827

1 -7486850 1308766 -0350891

6 -7136879 4490470 0807899

1 -5974504 6035558 -0148838

1 -8210488 2761687 1523226

1 -7455606 5126985 1628209

6 2047428 -2758684 -3670791

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1 -0743933 0469571 3986314

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1 0683584 1553614 3860214

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6 -0687983 2231343 -1708657

1 -1475869 1945661 -2409823

1 -1151121 2799591 -0894639

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6 6574889 2059373 -0534220

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8 5827756 2166740 -1730298

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S49

1 6434165 2268646 1587753

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8 8600123 3087707 0253618

8 7865304 3687903 -1779851

1 7079712 3450462 -2309469

-----------------------------------------------------------------------------

(R)-PPA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-650225 cm-1)

Electronic energy=-53693897274

Zero-point correction= 0990405 (HartreeParticle)

Thermal correction to Energy= 1077338

Thermal correction to Enthalpy= 1078282

Thermal correction to Gibbs Free Energy= 0851532

Sum of electronic and zero-point Energies= -5368399323

Sum of electronic and thermal Energies= -5368312390

Sum of electronic and thermal Enthalpies= -5368311445

Sum of electronic and thermal Free Energies= -5368538195

Cartesian Coordinates

6 2392666 0360472 0901233

8 3070084 -0686140 0625161

45 2230135 -2124565 -0704336

8 1327465 -3085225 0944461

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8 6780063 0017414 2590424

1 5025233 -0785721 1326354

1 5311218 -2294997 1965952

S50

6 6131831 -1493253 -1120279

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6 6570790 -0152712 -1020152

6 6591236 -1366231 -3515115

1 5798995 -3099376 -2521328

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1 6567187 0366692 -0065387

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1 7519551 1056359 4171789

1 8646130 -0156003 3495793

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1 7510007 3323696 3357374

6 10013502 2345673 0562484

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1 8501588 5079204 1915643

1 10713399 2068992 -0220082

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6 3065103 1425858 1741127

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6 -0511582 -4060647 -3404557

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1 -1203481 -4712110 -2863735

1 -1088714 -3510371 -4149858

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6 -7733423 0809067 1557182

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6 -6041013 -0737954 0703994

6 -5365050 0382337 0143449

6 -5840917 1681436 0226176

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1 -7768971 -1336280 1804989

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6 -5626040 3656316 -1409155

1 -2865677 5649245 -1929570

6 -7435933 4349366 -2886221

6 -6943260 3498447 -1921481

S51

1 -8442776 4204424 -3266530

1 -7560620 2688356 -1552363

6 -6641607 5404828 -3392714

6 -5354963 5571958 -2936540

1 -7045275 6070851 -4149298

1 -4727424 6366395 -3331483

6 -8675677 3416825 1999656

6 -7531678 3230668 1255229

1 -9032559 4424259 2192288

1 -6994608 4089594 0871564

6 -9386856 2310703 2521749

6 -8920151 1035209 2306364

1 -10290732 2472859 3101102

1 -9445410 0177385 2717752

8 -3140915 2028866 0798244

8 -4169063 0139616 -0531610

15 -2757530 0590351 0145822

8 -1689067 0603123 -0888186

8 -2524340 -0281241 1432583

1 -1753046 -0924784 1320409

6 -1486149 4118131 -0174936

6 -0451521 4065543 -1118902

6 -1166093 4320656 1172835

6 0873470 4231707 -0718447

6 0161077 4499197 1563793

6 1185955 4466341 0620384

6 -5495968 -2116869 0590376

6 -5378411 -2913045 1737471

6 -5112874 -2657974 -0645921

6 -4891228 -4218097 1650179

6 -4639302 -3967101 -0726901

6 -4523171 -4756179 0418069

1 -5650062 -2505036 2704695

1 -5180207 -2056971 -1544650

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1 -1953254 4353093 1917149

1 2214829 4618627 0926059

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9 1581099 5453166 3200311

9 -0519897 5197227 3723285

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6 -4682050 -5021497 2905527

6 -4312045 -4560214 -2072748

9 -5565131 -4689587 3870269

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9 -3358265 -5518518 -1974035

9 -5395104 -5144944 -2632086

9 -3869179 -3630271 -2940916

-----------------------------------------------------------------------------

S52

TA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-499597 cm-1)

Electronic energy=-27542202655

Zero-point correction= 0642154 (HartreeParticle)

Thermal correction to Energy= 0696806

Thermal correction to Enthalpy= 0697750

Thermal correction to Gibbs Free Energy= 0542073

Sum of electronic and zero-point Energies= -2753578111

Sum of electronic and thermal Energies= -2753523460

Sum of electronic and thermal Enthalpies= -2753522515

Sum of electronic and thermal Free Energies= -2753678193

Cartesian Coordinates

6 -1177050 -0444000 3064220

8 -0012192 -0415422 2553494

45 0186497 -0147397 0525506

8 0119762 -2223081 0252643

6 -0979913 -2819136 0137293

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45 -2223528 -0164266 0372217

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6 -1065946 2458580 0736642

8 0065743 1884069 0786640

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8 -2025861 0019707 -1691176

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6 -7233058 0273774 -0184299

1 -7141337 0505492 0886940

8 -6594102 1252868 -0979999

S53

1 -5659746 1278551 -0720502

6 -6691336 -1143156 -0404161

1 -7233008 -1812065 0279027

8 -6891662 -1502458 -1761242

1 -6750543 -2454835 -1842701

6 -5195611 -1228325 -0095662

8 -4522973 -0230629 0181926

8 -4724848 -2451708 -0204666

1 -3732335 -2483281 -0070562

6 -8734631 0286439 -0515057

8 -9510838 -0465549 0024360

8 -9098632 1200529 -1421018

1 -8284768 1656550 -1710231

6 -1264575 -0556528 4568597

1 -1229839 0450638 4997771

1 -2206011 -1023044 4861570

1 -0414664 -1121033 4955150

6 -1077325 3957024 0923702

1 -1032364 4177630 1995555

1 -0194080 4394129 0453986

1 -1992837 4387105 0515912

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1 -1536698 -4788867 0761906

1 -1480467 -4569671 -0989058

1 0045526 -4691989 -0066232

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1 -0464055 1307027 -3936757

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1 -1745936 0095269 -4169657

6 5918524 -1725505 -2031469

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1 7549168 -1865388 2334760

1 10432522 -1530939 -0839939

1 9912298 -1705649 1583936

-----------------------------------------------------------------------------

(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-708180 cm-1)

Electronic energy=-21468005889

Zero-point correction= 0525340 (HartreeParticle)

Thermal correction to Energy= 0568064

Thermal correction to Enthalpy= 0569008

Thermal correction to Gibbs Free Energy= 0443056

Sum of electronic and zero-point Energies= -2146275249

Sum of electronic and thermal Energies= -2146232525

Sum of electronic and thermal Enthalpies= -2146231580

S54

Sum of electronic and thermal Free Energies= -2146357533

Cartesian Coordinates

6 -2970566 -0846682 2527990

8 -1747172 -0691502 2207390

45 -1283975 -0327310 0236679

8 -1132842 -2363227 -0094819

6 -2177843 -3019834 -0397925

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45 -3619239 -0513581 -0275622

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6 -2749401 2177944 0358358

8 -1588913 1688223 0538703

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1 -1014952 -4750851 -0906467

6 -1636030 0215876 -4067329

1 -1439463 1280397 -4235183

S55

1 -0738271 -0343585 -4341776

1 -2479388 -0088330 -4686950

6 4786516 -1300099 -1725548

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1 5685059 -2072209 2785399

1 9031888 -1218039 0221536

1 8131123 -1768453 2471650

-----------------------------------------------------------------------------

(R)-PPA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-414624 cm-1)

Electronic energy=-53693946481

Zero-point correction= 0990776 (HartreeParticle)

Thermal correction to Energy= 1077595

Thermal correction to Enthalpy= 1078539

Thermal correction to Gibbs Free Energy= 0851928

Sum of electronic and zero-point Energies= -5368403872

Sum of electronic and thermal Energies= -5368317053

Sum of electronic and thermal Enthalpies= -5368316109

Sum of electronic and thermal Free Energies= -5368542720

Cartesian Coordinates

6 -1184741 -2415891 1866165

8 -2361106 -1963161 1692463

45 -2686130 -0604460 0187532

8 -2348374 0956315 1544484

6 -1182318 1342232 1803585

8 -0117327 0881935 1233529

45 -0307979 -0607450 -0235223

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6 -1804934 -2539905 -1776593

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6 -1824966 1207530 -1955601

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6 -6003579 -0571268 -0966090

6 -5960637 -0480573 0436701

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1 -5970135 0696521 -2557273

6 -6213895 1993856 -0987310

8 -5534727 2983365 -0932048

8 -7504875 1845197 -0769367

S56

6 -6307928 -1648862 -1883623

6 -7012915 -2810046 -1474334

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1 -7315344 -2897810 -0439432

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1 -3025257 -3826552 -2987889

1 -1398223 -3470903 -3662752

6 -0985744 2406878 2854842

1 -0432939 1980690 3698619

1 -0391960 3234308 2457811

1 -1951997 2772444 3200859

6 -2040557 2214876 -3059837

1 -2354296 1682794 -3965006

1 -2837163 2907344 -2776980

1 -1120629 2755708 -3272842

6 -8180324 2976345 -0130404

1 -8620876 3582596 -0926926

1 -7416424 3568102 0378708

6 -9225038 2453845 0815509

6 -8848456 1639444 1893395

6 -10568809 2801696 0649502

6 -9813139 1183451 2789598

1 -7804511 1356450 2005615

6 -11532336 2351193 1554721

1 -10864423 3427690 -0189134

6 -11154984 1540749 2625294

1 -9518659 0548828 3620635

1 -12573811 2628184 1418952

1 -11902909 1185412 3328539

6 7288713 3007492 0675818

6 6101668 3764257 0514799

6 4934584 3199679 0040684

6 4965762 1821963 -0314577

6 6105972 1038321 -0240630

6 7298951 1621053 0311210

1 6114906 4818493 0777432

6 6758549 -2330648 -2018470

6 5805080 -3130227 -1338442

6 4958115 -2601646 -0386636

6 5086647 -1217748 -0089690

S57

6 6037505 -0391472 -0664296

6 6880177 -0939403 -1692522

1 5739375 -4187213 -1581304

6 8572858 -0717630 -3431421

6 7796980 -0152888 -2443185

1 9260686 -0094765 -3995607

1 7874726 0908296 -2239290

6 8477767 -2098370 -3724604

6 7585632 -2884151 -3033147

1 9099780 -2530629 -4502530

1 7489121 -3942364 -3260675

6 9601357 1470980 1095250

6 8483107 0872901 0557293

1 10491613 0876917 1279337

1 8497963 -0185220 0325820

6 9600566 2848741 1416978

6 8464880 3597179 1213896

1 10491632 3307547 1834605

1 8444139 4652154 1473843

8 4184129 -0666855 0828423

8 3777344 1250287 -0770697

15 2974172 0204442 0183752

8 1985896 -0550111 -0635456

8 2443333 0981113 1440578

1 1432604 1030733 1467106

6 3950932 -3448520 0308961

6 2987785 -4154360 -0424952

6 3967872 -3574007 1703163

6 2075109 -4981636 0227631

6 3059191 -4413846 2347632

6 2115548 -5129437 1614189

6 3690388 4005394 -0077350

6 3244829 4766234 1011248

6 2954800 4043510 -1271081

6 2091661 5546258 0908216

6 1811209 4834826 -1370422

6 1369527 5590074 -0283259

1 3789554 4734109 1948250

1 3272546 3452695 -2121621

1 0475030 6196396 -0362284

1 2936723 -4037301 -1500888

1 4700703 -3028892 2286826

1 1420047 -5791184 2117491

6 3057303 -4500327 3850188

6 1011585 -5723308 -0536673

9 1093046 -5523912 -1866353

9 2622705 -5702501 4284767

9 4284976 -4294372 4370604

9 2238857 -3566220 4398495

9 1085388 -7056218 -0318562

9 -0233153 -5341814 -0148444

6 1575903 6279767 2117371

6 1078540 4927298 -2683089

9 2573229 6640796 2951638

9 0897815 7395322 1778781

9 0724049 5505188 2836555

9 -0241757 5157826 -2503174

S58

9 1553626 5935396 -3448141

9 1196745 3792373 -3407529

-----------------------------------------------------------------------------

(6-9)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-396658 cm-1)

Electronic energy=-21467888104

Zero-point correction= 0524352 (HartreeParticle)

Thermal correction to Energy= 0567526

Thermal correction to Enthalpy= 0568470

Thermal correction to Gibbs Free Energy= 0439649

Sum of electronic and zero-point Energies= -2146264459

Sum of electronic and thermal Energies= -2146221285

Sum of electronic and thermal Enthalpies= -2146220341

Sum of electronic and thermal Free Energies= -2146349162

Cartesian Coordinates

7 2353784 1083206 1383783

6 2647493 -0111798 0517335

8 3967323 -0215556 0419764

6 1155876 1905196 1080622

6 0340066 2089210 2240603

8 0769539 1233852 3283588

6 -0069707 1192834 4440328

8 1797679 -0816787 0068035

8 -0596891 2852201 2412593

8 -1820515 1504932 -0821240

6 -2950316 1585057 -1397170

8 -3798552 0641815 -1515699

45 -3350035 -1184403 -0666960

8 -2803143 -2973002 0213878

6 -1653100 -3066502 0751135

8 -0780985 -2145309 0828208

45 -1228432 -0279965 0017461

8 -2123329 0224115 1814863

6 -3371969 0029745 1962198

8 -4147727 -0527792 1121944

8 -0483217 -0863078 -1831139

6 -1251969 -1467285 -2642722

8 -2470964 -1774038 -2438573

1 2138091 0735749 2344219

1 0497391 0664451 5209072

1 -0992286 0655586 4209959

1 -0311894 2205296 4770233

6 1312602 2852647 -0010683

6 0358709 3876259 -0235964

6 2429315 2812184 -0877116

6 0531005 4797557 -1260946

1 -0503009 3929357 0415308

6 2587562 3741030 -1908166

1 3199105 2051878 -0767291

6 1643111 4743422 -2110167

1 -0214748 5577064 -1397738

1 3461244 3674622 -2551727

S59

1 1766167 5467241 -2910260

1 3223013 1636839 1425351

6 4451080 -1353450 -0387183

1 3976322 -2256115 0003146

1 4104206 -1189630 -1410111

6 5945718 -1394589 -0281521

6 6562641 -2160835 0715570

6 6740397 -0656856 -1168301

6 7952560 -2188515 0826390

1 5951598 -2740223 1403180

6 8130351 -0682606 -1058300

1 6268106 -0063763 -1947250

6 8737420 -1448401 -0060404

1 8422240 -2789105 1599585

1 8738787 -0110191 -1751977

1 9820007 -1472158 0022788

6 -3980831 0491147 3267619

1 -3751001 -0240720 4049691

1 -3540671 1448096 3555464

1 -5064047 0574780 3174330

6 -1280471 -4417792 1322876

1 -0538250 -4305506 2114537

1 -2169892 -4927968 1696334

1 -0846964 -5030431 0524906

6 -3331874 2930982 -1969502

1 -3946558 3463028 -1235399

1 -2436979 3521347 -2168995

1 -3925375 2799851 -2876212

6 -0674385 -1830565 -3993261

1 -0808807 -0981733 -4672425

1 0394760 -2030831 -3906214

1 -1197466 -2691985 -4410945

-----------------------------------------------------------------------------

TA(6-9)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-281289 cm-1)

Electronic energy=-27542078531

Zero-point correction= 0641462 (HartreeParticle)

Thermal correction to Energy= 0696368

Thermal correction to Enthalpy= 0697312

Thermal correction to Gibbs Free Energy= 0539490

Sum of electronic and zero-point Energies= -2753566391

Sum of electronic and thermal Energies= -2753511485

Sum of electronic and thermal Enthalpies= -2753510541

Sum of electronic and thermal Free Energies= -2753668363

Cartesian Coordinates

7 -4212677 1153826 -0796777

6 -3952257 -0302524 -1058037

8 -5073285 -0967565 -0808074

6 -3250379 1922675 0049256

6 -2752378 3070421 -0644461

8 -3086478 3007795 -2016714

6 -2503665 4028250 -2832716

S60

8 -2906491 -0709758 -1463331

8 -2125974 4022928 -0207025

8 -0078118 1642316 1418537

6 1023898 1676476 2046772

8 2124585 1160504 1659959

45 2165762 0207096 -0155446

8 2097306 -0750579 -2014157

6 0979182 -0801352 -2652947

8 -0100304 -0302314 -2251140

45 -0191470 0699968 -0398293

8 0362163 2445208 -1366999

6 1595410 2729551 -1477919

8 2570730 2012509 -1082712

8 -0577227 -1095582 0573872

6 0396846 -1819062 0947011

8 1633514 -1570481 0766817

1 -4129861 1645902 -1712083

1 -2908464 3879389 -3835357

1 -1416782 3921358 -2838172

1 -2767003 5020212 -2457677

6 -3488488 1837873 1483704

6 -2905338 2768418 2379973

6 -4330549 0849403 2043258

6 -3167601 2707137 3742835

1 -2257668 3534409 1976594

6 -4582630 0796893 3416389

1 -4797981 0093048 1419785

6 -4006845 1723622 4280459

1 -2713812 3446635 4398543

1 -5238202 0021038 3804266

1 -4203319 1683980 5347760

1 -5179836 1231707 -0449005

6 -4995780 -2429560 -0994738

1 -4848867 -2612764 -2061877

1 -4112706 -2776098 -0453791

6 -6268055 -3029689 -0477250

6 -7345453 -3265110 -1340112

6 -6396532 -3345433 0881840

6 -8535027 -3806615 -0852796

1 -7250701 -3026394 -2396498

6 -7585783 -3884518 1370800

1 -5562020 -3169149 1555794

6 -8656161 -4115525 0503493

1 -9364070 -3989413 -1529848

1 -7676088 -4128230 2425045

1 -9581084 -4539352 0883424

6 1933078 4036752 -2160996

1 1763733 3933632 -3238133

1 1270171 4822082 -1790957

1 2976455 4301775 -1988713

6 0998646 -1515101 -3985236

1 1354916 -2540486 -3848487

1 0001941 -1524149 -4425197

1 1697259 -1011134 -4660147

6 1038311 2419627 3362192

1 1287577 3468693 3169447

1 0049486 2379907 3821141

S61

1 1796917 2002457 4026329

6 0062911 -3086355 1704359

1 -0045909 -2841593 2766418

1 -0884511 -3498555 1352701

1 0865313 -3817829 1599350

6 6993234 -1025860 0867445

1 7105047 0057776 0718468

8 6186033 -1310556 1993486

1 5319856 -0899149 1844961

6 6454453 -1622686 -0437367

1 7125742 -1302254 -1247416

8 6420127 -3034513 -0313129

1 6205329 -3402692 -1180399

6 5042449 -1118364 -0740954

8 4430983 -0367569 0022007

8 4566286 -1606513 -1867947

1 3615493 -1324416 -2020130

6 8400715 -1586663 1128346

8 9293220 -1469439 0322862

8 8549484 -2187815 2314434

1 7679542 -2159650 2757952

-----------------------------------------------------------------------------

Type-I Transition State

re-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6363890 cm-1)

Electronic energy=-42362605561

Zero-point correction= 0774875 (HartreeParticle)

Thermal correction to Energy= 0838538

Thermal correction to Enthalpy= 0839482

Thermal correction to Gibbs Free Energy= 0665082

Sum of electronic and zero-point Energies= -4235485681

Sum of electronic and thermal Energies= -4235422018

Sum of electronic and thermal Enthalpies= -4235421074

Sum of electronic and thermal Free Energies= -4235595474

Cartesian Coordinates

6 -1112381 -2556490 0520175

6 -0110152 -3311269 -0151299

8 0450366 -2955932 -1276316

8 0335645 -4425371 0386380

6 1367086 -5175573 -0286881

1 1759476 -5854922 0468164

1 0921365 -5734975 -1112456

1 2150180 -4523080 -0670627

7 -2020010 -1940843 -0412409

6 -2762691 -2679345 -1302341

8 -2568164 -3849029 -1582191

8 -3718408 -1886137 -1850476

1 -2395580 -1032603 -0180767

6 -1679715 -3059405 1816833

6 -0830362 -3401226 2885144

6 -3065367 -3125220 2025939

6 -1351299 -3824297 4105237

S62

1 0245963 -3341537 2757934

6 -3585064 -3540758 3252981

1 -3745980 -2842236 1230796

6 -2733281 -3897302 4297599

1 -0673854 -4087923 4912975

1 -4662368 -3585832 3387247

1 -3138574 -4220207 5252286

6 -4637182 -2534397 -2765600

1 -4932749 -1740462 -3455074

1 -4097907 -3311739 -3310080

6 -5835344 -3099953 -2042910

6 -6935538 -2283033 -1751270

6 -5853181 -4439877 -1633032

6 -8040288 -2796881 -1072281

1 -6921632 -1239047 -2053558

6 -6958583 -4955264 -0954570

1 -4989842 -5065981 -1836280

6 -8054430 -4136031 -0675522

1 -8889268 -2154935 -0854599

1 -6963695 -5996076 -0643364

1 -8915844 -4538678 -0149925

1 -0432530 -1227376 0901288

6 5056046 2599913 -1660025

6 5173792 1214505 -1388106

6 4240351 0533582 -0631106

6 3160944 1291310 -0092793

6 3038331 2661194 -0233812

6 3972010 3344350 -1090139

1 6028065 0678202 -1791377

6 1163468 5244749 1911577

6 -0167128 4913424 1560036

6 -0468975 3812369 0783607

6 0614455 3022630 0297576

6 1942735 3384217 0477098

6 2240901 4472508 1371630

1 -0976922 5528178 1942760

6 3803897 5839852 2648006

6 3564303 4797176 1780023

1 4822636 6060039 2953178

1 4393123 4203591 1413917

6 2737980 6621050 3152967

6 1444520 6323918 2792658

1 2943184 7443040 3832033

1 0613180 6902959 3185760

6 4763984 5324696 -2268037

6 3849363 4717986 -1435095

1 4642932 6372960 -2524607

1 3015674 5289539 -1046003

6 5854805 4596364 -2797783

6 5993285 3260981 -2499844

1 6571235 5090167 -3447226

1 6815818 2684198 -2914241

8 0287816 1917670 -0484130

8 2180378 0616226 0631639

15 0741076 0400194 -0109354

8 -0148375 -0143694 1044672

8 0791820 -0405992 -1365594

S63

1 0397264 -1958129 -1427591

6 -1888315 3558584 0406122

6 -2547417 2348540 0680574

6 -2608666 4593946 -0200386

6 -3894575 2200483 0354785

6 -3957335 4433148 -0530613

6 -4607993 3236900 -0255182

6 4381664 -0924402 -0384079

6 4778230 -1776788 -1425136

6 4163208 -1478838 0887731

6 4978109 -3137597 -1194098

6 4357452 -2841324 1108673

6 4779328 -3678333 0075436

1 4916446 -1380073 -2424203

1 3847466 -0847520 1708049

1 4949978 -4733527 0256833

1 -2012307 1536199 1158936

1 -2109836 5530742 -0426004

1 -5653831 3111050 -0508896

6 -4675946 5566766 -1214201

6 -4643195 0935891 0683438

9 -5582483 1147002 1629354

9 -6001107 5339369 -1321372

9 -4513774 6728324 -0540391

9 -4197847 5772223 -2461576

9 -5280650 0442366 -0399485

9 -3820240 -0035250 1149404

6 5322661 -4064596 -2329759

6 4042237 -3446673 2450975

9 5820647 -3405819 -3395171

9 6232097 -4991169 -1956576

9 4226558 -4740320 -2750617

9 4928409 -4408002 2786754

9 4029924 -2532062 3438175

9 2817306 -4037763 2437554

-----------------------------------------------------------------------------

Type-II Transition State

re-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5441217 cm-1)

Electronic energy=-53694129696

Zero-point correction= 0987370 (HartreeParticle)

Thermal correction to Energy= 1074321

Thermal correction to Enthalpy= 1075265

Thermal correction to Gibbs Free Energy= 0849411

Sum of electronic and zero-point Energies= -5368425600

Sum of electronic and thermal Energies= -5368338649

Sum of electronic and thermal Enthalpies= -5368337704

Sum of electronic and thermal Free Energies= -5368563558

Cartesian Coordinates

6 -0355791 0318420 1438342

6 -0832071 -0943949 0985474

8 -0594165 -1427378 -0206111

S64

8 -1518145 -1714367 1793716

6 -2034398 -2967776 1294376

1 -2394918 -3491351 2178285

1 -2849080 -2758017 0600954

1 -1253804 -3540359 0796518

7 -0374686 1294763 0379047

6 -1512675 1648553 -0289738

8 -2595432 1093462 -0134730

8 -1250434 2654009 -1142759

1 0401361 1934525 0284464

6 -0677684 0782684 2828009

6 -0409257 -0044900 3934036

6 -1176458 2071070 3071217

6 -0664175 0391113 5231664

1 -0003255 -1039421 3776202

6 -1421982 2509031 4373656

1 -1365425 2743338 2242112

6 -1172914 1672023 5460658

1 -0453035 -0269260 6068464

1 -1810452 3511034 4533891

1 -1363760 2014242 6473770

6 -2373436 3331542 -1780923

1 -2012896 3548623 -2788966

1 -3221417 2649517 -1841159

6 -2701699 4599597 -1033300

6 -1959906 5765343 -1266737

6 -3718828 4616975 -0068818

6 -2228394 6933002 -0553432

1 -1166017 5754442 -2009609

6 -3986525 5787514 0644978

1 -4297727 3717380 0121602

6 -3244649 6945460 0404863

1 -1647673 7831019 -0744335

1 -4776878 5793965 1390716

1 -3456881 7854568 0960732

45 -6920147 -0775828 -0802326

8 -6694240 -1663841 1050634

6 -5621751 -1453907 1701478

8 -4625412 -0768253 1304972

45 -4729692 0184530 -0526383

8 -4980124 1085033 -2384398

6 -6066490 0889214 -3021845

8 -7041439 0172548 -2634646

8 -6028735 -2396133 -1723567

6 -4765448 -2404266 -1863777

8 -3958755 -1509982 -1444133

8 -7714844 0894367 0117391

6 -6925725 1814197 0497604

8 -5657487 1813021 0370506

6 -6210506 1595870 -4351564

1 -6427068 2654035 -4170572

1 -5272396 1538238 -4907897

1 -7026317 1160486 -4928956

6 -7536946 3026206 1164990

1 -7125488 3129598 2173263

1 -7265160 3925627 0604673

1 -8621609 2931890 1213586

S65

6 -4158247 -3568756 -2614205

1 -3832424 -3219178 -3599465

1 -3275167 -3944274 -2093053

1 -4892528 -4364376 -2742150

6 -5529972 -2066231 3081616

1 -4521264 -1962150 3481536

1 -6234486 -1552845 3743631

1 -5826001 -3117573 3041393

1 1189693 0153195 1460855

6 5823348 -3813149 -2295614

6 4650694 -4376866 -1734609

6 3912662 -3722089 -0768160

6 4393207 -2456521 -0325909

6 5581966 -1895931 -0754231

6 6303736 -2552338 -1811955

1 4330546 -5356744 -2077405

6 7856940 0701176 0939716

6 7052558 1853930 0772873

6 5768767 1787907 0268378

6 5274761 0510405 -0128644

6 6067361 -0628904 -0132622

6 7364821 -0564418 0487282

1 7448603 2816464 1083944

6 9403098 -1608511 1321125

6 8172627 -1713758 0710590

1 9995958 -2502514 1490506

1 7804980 -2687218 0409475

6 9899054 -0350781 1737990

6 9137007 0778832 1552517

1 10872869 -0283313 2213442

1 9496528 1749685 1882839

6 8100681 -2650688 -3454169

6 7450964 -1989595 -2434809

1 8969291 -2195550 -3920754

1 7808657 -1020186 -2110028

6 7645259 -3912011 -3904497

6 6527868 -4477478 -3336104

1 8171806 -4423682 -4704387

1 6156800 -5438105 -3683115

8 3977307 0459898 -0634087

8 3629374 -1749129 0602138

15 2809066 -0456734 0031733

8 2301520 0224935 1336142

8 1783491 -0766552 -1008452

1 0220890 -1010853 -0627235

6 5002564 3051097 0071964

6 3740744 3275188 0643859

6 5597122 4079147 -0671278

6 3106033 4505960 0471632

6 4950615 5304596 -0845196

6 3701284 5525561 -0274442

6 2688608 -4341941 -0199857

6 1761796 -4974964 -1042676

6 2451107 -4349717 1182913

6 0647795 -5622550 -0511883

6 1331709 -4996460 1706178

6 0431678 -5650747 0866620

S66

1 1900118 -4943220 -2116947

1 3142690 -3857677 1854920

1 -0430023 -6163932 1278826

1 3265528 2497491 1231116

1 6569714 3917455 -1123715

1 3197612 6475555 -0406050

6 5595615 6361289 -1703392

6 1793824 4791794 1153012

9 1971462 5451110 2316861

9 5076882 7585429 -1472599

9 6927621 6432696 -1483161

9 5430943 6098193 -3018948

9 0986503 5552678 0385634

9 1121409 3651057 1447435

6 -0377913 -6266626 -1406313

6 1038433 -4914859 3181274

9 -0071737 -6149737 -2711791

9 -0520892 -7581461 -1133813

9 -1599230 -5700882 -1221436

9 0420321 -6026545 3632704

9 2153807 -4734878 3914243

9 0211185 -3871184 3452052

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-(7-11)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5403495 cm-1)

Electronic energy=-59768300125

Zero-point correction= 1104016 (HartreeParticle)

Thermal correction to Energy= 1203034

Thermal correction to Enthalpy= 1203978

Thermal correction to Gibbs Free Energy= 0946173

Sum of electronic and zero-point Energies= -5975725997

Sum of electronic and thermal Energies= -5975626978

Sum of electronic and thermal Enthalpies= -5975626034

Sum of electronic and thermal Free Energies= -5975883839

Cartesian Coordinates

6 0941061 0531714 1709750

6 0253944 -0662902 1355409

8 0294973 -1205403 0167038

8 -0442311 -1308976 2259623

6 -1154963 -2503633 1871271

1 -1486880 -2945597 2809449

1 -2003375 -2219440 1248327

1 -0502850 -3187637 1330758

7 0937249 1481055 0626143

6 -0209489 1972972 0067885

8 -1335387 1561728 0324246

8 0096225 2945073 -0814632

1 1770478 2024416 0449287

6 0833944 1064904 3108272

6 1124199 0237282 4208698

6 0519435 2409364 3356335

S67

6 1067157 0731131 5509414

1 1390028 -0802572 4044728

6 0471907 2904030 4660775

1 0319245 3080545 2529010

6 0739911 2068873 5744567

1 1290682 0070023 6342381

1 0222842 3948816 4824883

1 0703360 2455159 6759148

6 -0990190 3777527 -1312083

1 -0675867 4039344 -2324979

1 -1904362 3186315 -1359864

6 -1144016 5007982 -0452747

6 -0296184 6107711 -0641235

6 -2104571 5050887 0567595

6 -0407661 7237441 0168449

1 0457731 6074512 -1423757

6 -2214765 6183428 1378025

1 -2760800 4199772 0726079

6 -1370425 7277397 1179872

1 0254202 8084445 0011682

1 -2961350 6209437 2167197

1 -1460203 8157361 1810831

45 -5892425 0051179 -0411601

8 -5808644 -0835664 1440812

6 -4734836 -0740361 2118005

8 -3661894 -0166473 1747618

45 -3609775 0780872 -0080094

8 -3730669 1695834 -1971748

6 -4790625 1619936 -2648048

8 -5855319 1005843 -2271985

8 -5150383 -1657887 -1307555

6 -3889545 -1804013 -1405071

8 -3006181 -0996202 -0971721

8 -6521120 1811764 0481627

6 -5644583 2639001 0887908

8 -4383166 2500567 0790172

6 -4839288 2295206 -3998375

1 -5610266 3071858 -3988842

1 -3873784 2738615 -4239504

1 -5115946 1565426 -4764784

6 -6141005 3896238 1567202

1 -5939323 3822220 2640812

1 -5595792 4763678 1187301

1 -7212749 4020342 1411478

6 -3390222 -3045286 -2111503

1 -2849085 -2747213 -3014839

1 -2684627 -3585155 -1475429

1 -4223261 -3694955 -2380102

6 -4748116 -1364583 3495432

1 -3758342 -1316152 3949276

1 -5463546 -0825301 4123760

1 -5090232 -2400697 3427281

1 2447814 0168480 1565600

6 6090495 -4476068 -2490086

6 4937723 -4866563 -1764862

6 4406204 -4085425 -0757522

6 5084218 -2872608 -0445382

S68

6 6268092 -2480503 -1042215

6 6770434 -3263859 -2140095

1 4464230 -5812285 -2013018

6 9030606 -0120992 0220044

6 8351213 1114739 0096764

6 7013666 1187316 -0237916

6 6327523 -0032842 -0507932

6 6973950 -1260231 -0552090

6 8339218 -1332578 -0100751

1 8893518 2032296 0306788

6 10331926 -2586882 0529120

6 9029230 -2563084 0081700

1 10832679 -3539983 0671409

1 8514406 -3494685 -0119374

6 11021790 -1384841 0813285

6 10379572 -0178072 0663736

1 12050131 -1419461 1159980

1 10889781 0753125 0895045

6 8325532 -3651629 -3975143

6 7888228 -2872458 -2926349

1 9176174 -3326361 -4566692

1 8392854 -1940575 -2702386

6 7675418 -4866932 -4293766

6 6579186 -5266303 -3565730

1 8036206 -5473792 -5118636

1 6059404 -6188791 -3810162

8 4980492 0061254 -0850518

8 4530604 -2040860 0527532

15 3802191 -0681037 -0009523

8 3536724 0102846 1309133

8 2632196 -0902965 -0910083

1 1106588 -0915229 -0354923

6 6378404 2526572 -0394897

6 5252619 2927197 0339621

6 6971990 3443683 -1272983

6 4751356 4222453 0196118

6 6457017 4732602 -1418243

6 5344484 5130824 -0682321

6 3192492 -4521743 -0021195

6 2103260 -5065424 -0719372

6 3118307 -4440253 1377678

6 0986057 -5539125 -0033862

6 1994653 -4911636 2056139

6 0928613 -5478317 1359056

1 2118681 -5096704 -1802390

1 3938886 -4013859 1940505

1 0061944 -5853036 1892183

1 4779289 2236566 1028813

1 7839461 3145661 -1851503

1 4945106 6132382 -0788722

6 7070641 5671811 -2423667

6 3604112 4694493 1049987

9 4038090 5331144 2157617

9 6886379 6964405 -2080228

9 8400236 5467187 -2550917

9 6527355 5505968 -3650296

9 2806344 5556009 0384599

S69

9 2830886 3662278 1469475

6 -0197373 -6103044 -0774265

6 1882540 -4726718 3546700

9 -0079378 -5975720 -2109178

9 -0378258 -7412913 -0502192

9 -1343032 -5471703 -0404352

9 1202873 -5737384 4128318

9 3086657 -4640427 4142987

9 1208321 -3583848 3841025

6 -10746211 -1573071 -0814418

1 -10216191 -2533763 -0890190

8 -10574023 -0987089 0460769

1 -9627183 -0803679 0571780

6 -10268632 -0683241 -1967736

1 -10414031 -1246068 -2900235

8 -11023292 0518781 -1956698

1 -10857620 0982279 -2788210

6 -8787560 -0326093 -1830539

8 -8128369 -0604404 -0827274

8 -8334146 0341849 -2872634

1 -7387177 0634908 -2737192

6 -12241701 -1871553 -1010214

8 -12658348 -2408191 -2009134

8 -13022163 -1502411 0011441

1 -12442376 -1077343 0672958

-----------------------------------------------------------------------------

Type-I Transition State

si-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6588400 cm-1)

Electronic energy=-42362683105

Zero-point correction= 0774863 (HartreeParticle)

Thermal correction to Energy= 0838235

Thermal correction to Enthalpy= 0839180

Thermal correction to Gibbs Free Energy= 0668384

Sum of electronic and zero-point Energies= -4235493448

Sum of electronic and thermal Energies= -4235430075

Sum of electronic and thermal Enthalpies= -4235429131

Sum of electronic and thermal Free Energies= -4235599926

Cartesian Coordinates

6 -0434311 -2801149 -0012093

6 0050421 -3021866 1306982

8 -0076244 -2178786 2294920

8 0750742 -4104814 1567921

6 1359680 -4238817 2870907

1 1890257 -5189189 2831183

1 0588826 -4263141 3642951

1 2050262 -3417245 3065050

7 -1711280 -2136305 -0017020

6 -2771090 -2603603 0720967

8 -2701078 -3469845 1573840

8 -3904699 -1930814 0380687

S70

1 -1927653 -1474862 -0750981

6 -0182289 -3816986 -1087164

6 1125203 -4249788 -1370913

6 -1225384 -4294920 -1893665

6 1374975 -5151634 -2401548

1 1957318 -3877913 -0782741

6 -0973953 -5193201 -2932257

1 -2240308 -3956270 -1713489

6 0325106 -5630478 -3189495

1 2396690 -5465968 -2593615

1 -1800060 -5550956 -3540868

1 0519871 -6327959 -3999106

6 -5058845 -2171162 1220083

1 -5076408 -1400340 1996101

1 -4931238 -3144550 1701481

6 -6314611 -2117147 0387162

6 -7401737 -1340375 0805640

6 -6430542 -2870243 -0789019

6 -8589398 -1325409 0069151

1 -7315076 -0737720 1705668

6 -7611899 -2850029 -1527830

1 -5587269 -3465177 -1127141

6 -8696907 -2080256 -1098670

1 -9424636 -0718055 0406086

1 -7687967 -3435858 -2439518

1 -9617568 -2066668 -1674961

1 -0298086 -1236952 1991105

6 4578886 2922488 -2115232

6 4926356 1697731 -1493575

6 4127239 1116604 -0529974

6 2941799 1806559 -0149712

6 2571454 3034792 -0673651

6 3379037 3600960 -1721165

1 5847004 1203856 -1791960

6 0042384 5591932 0732935

6 -1149063 4844097 0563345

6 -1139400 3545539 0092960

6 0123918 2987572 -0258959

6 1316739 3689719 -0196966

6 1300741 5012977 0363998

1 -2095944 5312207 0817245

6 2419515 7025087 1161873

6 2482718 5763253 0612591

1 3336650 7575397 1350142

1 3445780 5327019 0375826

6 1173163 7609195 1489472

6 0011397 6903395 1280650

1 1138644 8607263 1915674

1 -0951366 7332791 1544637

6 3821052 5286640 -3425543

6 3019817 4784305 -2423816

1 3520948 6188556 -3950806

1 2095674 5289582 -2171583

6 5025953 4636920 -3782625

6 5391405 3476631 -3141512

1 5650351 5048327 -4569897

1 6303802 2955491 -3418875

S71

8 0150713 1667372 -0706841

8 2124657 1202514 0804437

15 0720674 0528681 0313969

8 -0143390 0269705 1506297

8 1028759 -0669806 -0619324

1 0475982 -1625427 -0358103

6 -2396787 2763514 -0029543

6 -3360688 2812298 0989896

6 -2662186 1977022 -1158413

6 -4552272 2097835 0876380

6 -3848203 1248147 -1254292

6 -4805403 1305580 -0245438

6 4494451 -0192701 0071866

6 4817429 -1276583 -0758343

6 4562421 -0366497 1460067

6 5207787 -2497863 -0211186

6 4961301 -1590614 2001375

6 5287503 -2662652 1172895

1 4748998 -1167503 -1834494

1 4319049 0457706 2120358

1 5608931 -3606539 1597077

1 -3170480 3395535 1883525

1 -1939880 1927010 -1964008

1 -5722261 0734981 -0327307

6 -4047308 0369127 -2459558

6 -5557194 2112896 1997255

9 -5395044 3172002 2816312

9 -5259825 -0207280 -2488914

9 -3889860 1060176 -3610259

9 -3121702 -0631117 -2491257

9 -6824612 2144873 1530526

9 -5461518 0998990 2770743

6 5496204 -3678023 -1101401

6 4999125 -1752000 3498108

9 6585537 -4358694 -0684301

9 4464888 -4560598 -1097171

9 5704202 -3314128 -2381934

9 5473318 -0647616 4109522

9 3757119 -1970868 4003249

9 5766398 -2794700 3876977

-----------------------------------------------------------------------------

Type-II Transition State

si-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8184678 cm-1)

Electronic energy=-53694239778

Zero-point correction= 0986380 (HartreeParticle)

Thermal correction to Energy= 1073214

Thermal correction to Enthalpy= 1074158

Thermal correction to Gibbs Free Energy= 0848629

Sum of electronic and zero-point Energies= -5368437597

Sum of electronic and thermal Energies= -5368350764

Sum of electronic and thermal Enthalpies= -5368349820

Sum of electronic and thermal Free Energies= -5368575349

S72

Cartesian Coordinates

6 0422964 -1892522 -0361486

6 0860989 -2428578 0883576

8 1094294 -1721273 1952701

8 1124200 -3713658 0970303

6 1713781 -4223319 2189351

1 2028650 -5236964 1946548

1 0961533 -4232442 2980685

1 2564654 -3615846 2495391

7 -0511667 -0799456 -0210417

6 -1677225 -0831932 0496866

8 -2485808 0104325 0473836

8 -1802796 -1936466 1240381

1 -0468251 -0026227 -0863090

6 0192115 -2816544 -1526050

6 1250952 -3582680 -2041800

6 -1056739 -2893178 -2161628

6 1062716 -4419264 -3139630

1 2234051 -3521646 -1585174

6 -1241257 -3725816 -3266977

1 -1892585 -2303285 -1800569

6 -0186727 -4495043 -3759073

1 1900022 -4997630 -3517665

1 -2216678 -3769266 -3744180

1 -0332778 -5139141 -4621531

6 -2937663 -2012112 2152102

1 -3797635 -2368682 1585216

1 -3159897 -1002237 2503818

6 -2579590 -2946500 3277106

6 -1504733 -2660712 4131896

6 -3335939 -4100935 3504043

6 -1194797 -3515925 5188754

1 -0905114 -1772097 3959028

6 -3033402 -4954561 4567915

1 -4167261 -4332654 2842953

6 -1961038 -4664654 5411158

1 -0362684 -3281143 5846813

1 -3631856 -5846003 4732678

1 -1722861 -5326841 6238722

1 1289782 -0729982 1752311

45 -6928700 0133498 -1164456

8 -6123874 0463810 -3038208

6 -4858888 0487108 -3166892

8 -4007638 0338391 -2231277

45 -4682142 0101461 -0293302

8 -5507488 -0158214 1596680

6 -6773817 -0239723 1710877

8 -7616921 -0187771 0761575

8 -6763993 -1909023 -1464271

6 -5699136 -2502817 -1115369

8 -4673470 -1956356 -0586915

8 -6973161 2168793 -0823295

6 -5930290 2737653 -0373921

8 -4832710 2159893 -0075935

6 -7323240 -0381631 3113259

1 -7430458 0617100 3550143

S73

1 -6631106 -0949902 3737153

1 -8304947 -0856535 3090745

6 -5980507 4238811 -0200691

1 -5282729 4554996 0575322

1 -6997294 4555150 0037449

1 -5689888 4711503 -1145451

6 -5646790 -4001904 -1312898

1 -4614774 -4336502 -1428939

1 -6246645 -4287602 -2178430

1 -6072783 -4490572 -0429642

6 -4299169 0722879 -4551162

1 -3717244 1648233 -4540890

1 -5101391 0790767 -5285746

1 -3615718 -0089909 -4811853

6 7514458 1625596 -1838750

6 7292501 0265008 -1514166

6 6268938 -0128949 -0675588

6 5451753 0888866 -0106195

6 5648420 2242236 -0335260

6 6674466 2634979 -1264185

1 7946742 -0487129 -1946315

6 4308440 5253760 1681704

6 2925421 5110101 1405362

6 2432963 4054091 0664921

6 3380007 3123290 0149028

6 4749224 3241241 0316194

6 5242091 4305411 1147701

1 2235918 5851807 1798812

6 7037629 5467898 2314677

6 6611713 4437243 1505870

1 8087885 5543246 2580605

1 7325564 3706926 1143956

6 6120102 6425069 2808196

6 4784450 6315204 2498825

1 6471052 7235834 3439469

1 4066491 7033038 2886383

6 7862840 4310960 -2575885

6 6869974 3981256 -1679723

1 7986990 5345559 -2881769

1 6219475 4755361 -1291809

6 8717465 3316808 -3107830

6 8540812 2001614 -2747660

1 9499802 3593227 -3808144

1 9175932 1223913 -3163345

8 2891599 2025196 -0566275

8 4414792 0483690 0732770

15 2868646 0604337 0222952

8 1965198 0576713 1419436

8 2595691 -0446287 -0880940

1 1694549 -1127567 -0674366

6 0977277 3867913 0435907

6 0066058 4014343 1492631

6 0482359 3527568 -0828754

6 -1296221 3798753 1289538

6 -0880340 3296631 -1018645

6 -1782872 3416715 0036527

6 6027011 -1571630 -0408160

S74

6 5959096 -2472794 -1481722

6 5887451 -2069543 0894338

6 5764760 -3834473 -1256106

6 5698689 -3436128 1112695

6 5637898 -4327459 0043148

1 6037549 -2103744 -2497864

1 5921620 -1390749 1738356

1 5487807 -5385949 0218166

1 0425264 4265596 2483702

1 1159995 3429997 -1667698

1 -2835101 3192228 -0103657

6 -1339168 2825064 -2371626

6 -2270634 3934904 2431237

9 -1678692 4405843 3551907

9 -2648351 3060256 -2587320

9 -0651616 3421880 -3372094

9 -1138633 1487539 -2518857

9 -3272377 4797627 2121529

9 -2850892 2760889 2745566

6 5606441 -4784144 -2413856

6 5607192 -3948603 2525646

9 6201811 -5970911 -2168618

9 4297598 -5048153 -2652611

9 6127594 -4289907 -3554311

9 6820485 -4045653 3107211

9 4864843 -3123412 3303954

9 5035507 -5172859 2582618

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-(7-11)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8287415 cm-1)

Electronic energy=-59768407997

Zero-point correction= 1103360 (HartreeParticle)

Thermal correction to Energy= 1202033

Thermal correction to Enthalpy= 1202977

Thermal correction to Gibbs Free Energy= 0947894

Sum of electronic and zero-point Energies= -5975737440

Sum of electronic and thermal Energies= -5975638767

Sum of electronic and thermal Enthalpies= -5975637823

Sum of electronic and thermal Free Energies= -5975892906

Cartesian Coordinates

6 1394596 -1868329 -0236137

6 1966167 -2475524 0919393

8 2395566 -1824295 1962179

8 2146769 -3777404 0934804

6 2857183 -4369340 2046764

1 2930054 -5426401 1794728

1 2284892 -4234006 2966190

1 3847897 -3927488 2155807

7 0549792 -0738281 0079772

6 -0508849 -0742717 0942258

8 -1286101 0210719 1043578

S75

8 -0564070 -1855525 1688056

1 0528231 0045029 -0561626

6 0963905 -2727070 -1392241

6 1893369 -3561881 -2035794

6 -0342683 -2668858 -1901419

6 1523602 -4337230 -3131809

1 2917656 -3605333 -1680215

6 -0708770 -3440594 -3006456

1 -1081222 -2018476 -1444746

6 0217558 -4280956 -3624216

1 2265514 -4972283 -3606850

1 -1725850 -3379438 -3384891

1 -0070337 -4877310 -4485318

6 -1598236 -1922366 2709347

1 -2523117 -2244245 2228981

1 -1753028 -0915171 3104251

6 -1152376 -2890511 3773142

6 0030183 -2667568 4494057

6 -1929523 -4012312 4078679

6 0423639 -3551513 5498091

1 0646891 -1805618 4257375

6 -1542382 -4894560 5090563

1 -2843560 -4196793 3519710

6 -0364152 -4666712 5801082

1 1339602 -3365808 6052202

1 -2157754 -5760502 5317442

1 -0059679 -5351705 6587278

1 2594429 -0831164 1774560

45 -5888239 0279285 -0341060

8 -5200753 0554662 -2260703

6 -3944387 0560221 -2465527

8 -3040325 0425079 -1579722

45 -3584040 0235712 0392062

8 -4309940 0017425 2355321

6 -5549573 -0045653 2568245

8 -6454666 0002837 1655768

8 -5765164 -1776358 -0600601

6 -4680505 -2373609 -0317981

8 -3620559 -1828048 0133712

8 -5881411 2326207 -0032615

6 -4803106 2887264 0340247

8 -3699373 2298872 0580939

6 -6031373 -0173929 3994359

1 -6542192 0750071 4284061

1 -5191702 -0347471 4666748

1 -6754880 -0989922 4072934

6 -4821227 4392189 0487586

1 -4071650 4709920 1213464

1 -5815940 4731874 0780521

1 -4580426 4842162 -0481916

6 -4645201 -3874481 -0506762

1 -3662300 -4182889 -0868729

1 -5428463 -4190464 -1196449

1 -4814471 -4359930 0460649

6 -3470439 0764430 -3885510

1 -2972338 1735889 -3948542

1 -4308255 0731023 -4581754

S76

1 -2731098 0000594 -4139143

6 8262715 1498026 -2628494

6 8076242 0139735 -2270985

6 7195533 -0236984 -1277936

6 6486555 0790705 -0594878

6 6661947 2141052 -0853237

6 7539689 2519583 -1928862

1 8642851 -0622467 -2798835

6 5662222 5171511 1327301

6 4252076 5051738 1241703

6 3646558 4001983 0580867

6 4498796 3048093 -0046414

6 5879233 3149474 -0077566

6 6498492 4209402 0670729

1 3635323 5810340 1715607

6 8456420 5348038 1568942

6 7906627 4323186 0830327

1 9534629 5409485 1683437

1 8551879 3583332 0371607

6 7630539 6317245 2185354

6 6263207 6226210 2066939

1 8077824 7123012 2759533

1 5617243 6954562 2549886

6 8538565 4180553 -3407383

6 7691764 3863975 -2367990

1 8632216 5214258 -3726842

1 7124182 4647576 -1881487

6 9281375 3174035 -4068006

6 9139906 1860512 -3686581

1 9949514 3439726 -4881579

1 9688712 1073985 -4197650

8 3898088 1953889 -0674797

8 5581166 0396179 0389074

15 3980908 0523921 0096462

8 3249754 0479371 1404657

8 3559299 -0510530 -0975393

1 2654038 -1157576 -0685911

6 2169592 3856488 0522291

6 1382714 4024120 1671697

6 1530859 3543628 -0683612

6 -0000473 3856408 1613082

6 0148847 3361894 -0729092

6 -0630721 3503884 0416933

6 6994603 -1672478 -0943488

6 6675329 -2591706 -1953906

6 7154792 -2142390 0365819

6 6528981 -3946810 -1659236

6 7017593 -3502557 0651931

6 6704293 -4413157 -0355067

1 6528056 -2242406 -2969566

1 7402712 -1448478 1161064

1 6609697 -5468759 -0131170

1 1854375 4256507 2619459

1 2111573 3431521 -1590742

1 -1699024 3318577 0388505

6 -0463908 2920527 -2029773

6 -0846004 4011733 2850927

S77

9 -0135780 4494794 3894963

9 -1785825 3178543 -2096983

9 0118745 3524366 -3090834

9 -0302310 1583693 -2217749

9 -1874169 4872479 2638271

9 -1391833 2843824 3242495

6 6112226 -4918737 -2731555

6 7192804 -3965399 2073865

9 6723712 -6113555 -2585211

9 4777072 -5158656 -2683007

9 6388806 -4462972 -3969054

9 8291666 -3427709 2641608

9 6139142 -3593109 2847472

9 7295494 -5306691 2166175

6 -10676490 0178981 -2205664

1 -10449727 1243417 -2363805

8 -9848099 -0648476 -2998348

1 -8931043 -0494642 -2719172

6 -10566601 -0102991 -0702730

1 -11211938 0619540 -0183793

8 -10974525 -1440262 -0459036

1 -11072328 -1551314 0495856

6 -9130645 0065347 -0202164

8 -8182654 0267505 -0962276

8 -9034897 -0078673 1105243

1 -8082504 -0045589 1409845

6 -12134336 -0036683 -2643877

8 -13047251 0577180 -2144770

8 -12295091 -0938226 -3619059

1 -11409355 -1295977 -3823865

-----------------------------------------------------------------------------

Type-I Transition State

re-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-269413 cm-1)

Electronic energy=-73638370971

Zero-point correction= 0972849 (HartreeParticle)

Thermal correction to Energy= 1050579

Thermal correction to Enthalpy= 1051523

Thermal correction to Gibbs Free Energy= 0843051

Sum of electronic and zero-point Energies= -7362864248

Sum of electronic and thermal Energies= -7362786518

Sum of electronic and thermal Enthalpies= -7362785574

Sum of electronic and thermal Free Energies= -7362994046

Cartesian Coordinates

1 -0209116 -0295448 -1365802

6 3753898 5443156 0923844

6 2377440 5494650 1247633

6 1462915 4592914 0736926

6 1948897 3593848 -0156355

6 3261655 3559671 -0596825

6 4215574 4463964 -0012671

1 2029875 6283635 1908363

S78

6 4744055 1915941 -3750429

6 4667212 0559985 -3346419

6 4065849 0180397 -2162463

6 3514589 1207920 -1344225

6 3683580 2554038 -1612484

6 4262521 2938460 -2870674

1 5117528 -0198239 -3980876

6 4878373 4609885 -4531331

6 4338093 4289894 -3304984

1 4916694 5648282 -4846912

1 3950576 5073771 -2665043

6 5377959 3599852 -5386813

6 5310283 2281023 -5001610

1 5805254 3868079 -6348247

1 5680758 1494758 -5653887

6 6486368 5287653 0308006

6 5609967 4407358 -0287824

1 7547641 5219060 0088078

1 5987283 3652239 -0966438

6 6020999 6275606 1207582

6 4681232 6347543 1508944

1 6723543 6965933 1664486

1 4310351 7091414 2209003

8 2794168 0834928 -0206871

8 1047698 2650122 -0645127

15 1174464 1073055 -0225056

8 0619413 0347234 -1482610

8 0601479 0727885 1106024

1 -0581682 -0659961 1780335

6 4115790 -1238768 -1726238

6 3806423 -2279657 -2613631

6 4593220 -1565399 -0448369

6 3984227 -3610779 -2232903

6 4783551 -2896629 -0080859

6 4480629 -3929105 -0968162

6 0026202 4757067 1080182

6 -0350132 5007003 2405971

6 -0961028 4799075 0081758

6 -1671920 5324046 2726204

6 -2275080 5128525 0406634

6 -2639601 5400454 1728627

1 0393763 4959253 3193526

1 -0698141 4598018 -0949470

1 -3661758 5663160 1975234

1 3425417 -2049771 -3602264

1 4836597 -0777802 0254507

1 4628564 -4963176 -0678482

6 5410860 -3220516 1250496

6 3603601 -4733388 -3162967

9 3425906 -4308925 -4429886

9 4965012 -4392543 1743171

9 6755144 -3314738 1150730

9 5152539 -2261940 2173131

9 4544325 -5701016 -3180668

9 2447122 -5324153 -2771912

6 -2054930 5533209 4168781

6 -3322227 5257979 -0669169

S79

9 -3152848 6309749 4288581

9 -2326328 4361164 4782903

9 -1058287 6122158 4866064

9 -3616963 6553613 -0916323

9 -2934121 4702892 -1832268

9 -4481740 4661506 -0296112

6 -5547159 0230935 2199615

6 -4611542 -0797286 2213758

6 -3265751 -0555145 1861845

6 -2886286 0749979 1481274

6 -3836147 1767731 1454452

6 -5163200 1517195 1814644

1 -6576318 0026984 2478642

1 -4912507 -1801464 2495217

1 -1859997 0969734 1204481

1 -3545463 2762065 1140556

1 -5892742 2320743 1786202

6 -2357394 -1682590 1880588

1 -2770540 -2632340 2192507

7 -1025542 -1559478 1991892

6 -0135984 -2577074 2402112

6 -0530712 -3915084 2554158

6 1183600 -2208126 2707009

6 0369877 -4855207 3044258

1 -1518452 -4248434 2258972

6 2087693 -3154012 3187004

1 1494571 -1176464 2573305

6 1670691 -4471215 3369454

1 0060676 -5887164 3163584

1 3105263 -2863613 3415001

35 2885198 -5771288 4060184

6 -3070230 -2496926 -0476144

6 -1726181 -2195102 -0865685

8 -1400593 -1055312 -1288663

8 -0809232 -3168459 -0683172

6 0527888 -2937150 -1144572

1 0972020 -3922584 -1275504

1 0524784 -2401174 -2095184

1 1100355 -2371468 -0404615

7 -3997851 -1481404 -0850949

6 -4725703 -1559410 -2016796

8 -4867877 -2547722 -2711832

8 -5305514 -0348379 -2254015

1 -3778680 -0534409 -0567372

6 -3639809 -3802575 -0104186

6 -2919255 -5019543 -0082972

6 -4997263 -3857685 0292803

6 -3523137 -6207926 0324515

1 -1886763 -5035889 -0400609

6 -5591025 -5048205 0703039

1 -5587919 -2950089 0267323

6 -4859878 -6236824 0726040

1 -2938885 -7124594 0316692

1 -6637134 -5045619 0998088

1 -5323683 -7167200 1040241

6 -6162022 -0273541 -3418613

1 -6027884 0742856 -3796209

S80

1 -5801175 -0990356 -4159187

6 -7609896 -0528970 -3072459

6 -8497207 0539538 -2898328

6 -8084088 -1840054 -2914980

6 -9835675 0309462 -2574875

1 -8137307 1558591 -3019934

6 -9420378 -2070689 -2588702

1 -7394022 -2668524 -3043292

6 -10299398 -0997672 -2419188

1 -10514198 1148324 -2446622

1 -9778255 -3089929 -2471720

1 -11341102 -1180251 -2169965

-----------------------------------------------------------------------------

Type-II Transition State

re-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4790537 cm-1)

Electronic energy=-84970027578

Zero-point correction= 1183553 (HartreeParticle)

Thermal correction to Energy= 1284210

Thermal correction to Enthalpy= 1285154

Thermal correction to Gibbs Free Energy= 1030534

Sum of electronic and zero-point Energies= -8495819205

Sum of electronic and thermal Energies= -8495718548

Sum of electronic and thermal Enthalpies= -8495717604

Sum of electronic and thermal Free Energies= -8495972224

Cartesian Coordinates

1 -0254694 0574314 0508007

6 -6913090 0267896 -3002602

6 -6754077 -0784977 -2069443

6 -5533256 -1080705 -1492760

6 -4410067 -0286701 -1876027

6 -4476375 0658775 -2886624

6 -5760943 1002246 -3431181

1 -7620882 -1391336 -1822767

6 -1603171 1852086 -5158018

6 -0881408 2628365 -4217675

6 -1260775 2711539 -2893361

6 -2415690 1988052 -2484075

6 -3223249 1301877 -3374547

6 -2798437 1180372 -4743132

1 -0012835 3186108 -4557135

6 -3023847 0276030 -6995138

6 -3482308 0380586 -5700173

1 -3559114 -0347641 -7705141

1 -4369538 -0163209 -5399231

6 -1860282 0966181 -7408789

6 -1165650 1735861 -6505018

1 -1514029 0878125 -8434164

1 -0262523 2260997 -6804667

6 -7202879 2372260 -4838020

6 -5949500 2067568 -4353872

1 -7323638 3196949 -5534305

S81

1 -5093511 2653562 -4666836

6 -8335267 1626144 -4434073

6 -8189773 0596300 -3533961

1 -9315859 1874444 -4828783

1 -9052470 0022281 -3206155

8 -2752767 1986993 -1134966

8 -3192740 -0533807 -1259521

15 -2493073 0595442 -0289346

8 -1015829 0205732 -0349791

8 -3168366 0757150 1039306

1 -2330361 0905010 2628184

6 -0519465 3620361 -1977435

6 0862056 3486789 -1794783

6 -1178792 4706427 -1384431

6 1571050 4447969 -1068103

6 -0463942 5659659 -0660530

6 0918031 5542123 -0503375

6 -5407475 -2255518 -0593187

6 -6420731 -2562909 0326981

6 -4328413 -3145548 -0716379

6 -6374388 -3742669 1070696

6 -4286506 -4319305 0033551

6 -5312672 -4635335 0923596

1 -7252165 -1880531 0462962

1 -3529953 -2930798 -1414372

1 1378735 2623590 -2200439

1 -2250345 4817189 -1507610

1 1471290 6284887 0058526

6 -1174788 6875559 -0128592

6 3068108 4334710 -0959757

9 3472074 3048463 -0868417

9 -0558009 7388878 0955480

9 -1240041 7857954 -1053537

9 -2453837 6592332 0227430

9 3687748 4860667 -2043877

9 3551949 4983261 0126208

6 -7430878 -4020961 2106060

6 -3090299 -5227526 -0078603

9 -7659718 -5343959 2247305

9 -7053351 -3555876 3322687

9 -8605910 -3430245 1805751

9 -3408777 -6514429 0177065

9 -2548283 -5183590 -1321761

9 -2118062 -4876803 0788077

6 -1756166 -3397065 5307695

6 -1174363 -2150613 5100470

6 -1711004 -1257431 4146403

6 -2839498 -1654076 3396135

6 -3421365 -2897829 3624632

6 -2885622 -3770578 4576354

1 -1334472 -4070113 6047627

1 -0310356 -1852258 5684080

1 -3270980 -0991033 2652540

1 -4314095 -3177393 3077699

1 -3351678 -4735859 4750443

6 -1112977 0064697 4050138

1 -0379377 0312855 4805632

S82

7 -1695916 1090600 3424257

6 -1447557 2458038 3677805

6 -0762155 2903057 4818389

6 -1973620 3399591 2779771

6 -0591682 4266185 5046358

1 -0372718 2204371 5549617

6 -1810940 4762301 3012435

1 -2511999 3055518 1902517

6 -1117589 5190020 4144718

1 -0064889 4606418 5930518

1 -2220476 5481925 2315761

35 -0889194 7055416 4470157

6 0955201 -0692057 2743375

6 1093515 0635892 2256363

8 0471637 1140052 1267797

8 1899432 1455014 2943581

6 2125595 2764389 2392110

1 2816199 3246535 3084076

1 2575084 2672422 1404687

1 1193068 3328565 2329941

7 0334448 -1591265 1828924

6 0924591 -2003613 0663277

8 1857876 -1423442 0122781

8 0306806 -3109331 0211716

1 -0409982 -2191315 2165172

6 1764938 -1290578 3822289

6 2280556 -0554465 4916360

6 1975997 -2687622 3836702

6 2972862 -1183153 5948106

1 2149386 0518827 4949170

6 2673433 -3310030 4871344

1 1598013 -3294977 3022812

6 3176696 -2565737 5937782

1 3357331 -0584060 6769531

1 2820669 -4386128 4838016

1 3717871 -3050199 6745125

6 0776473 -3724586 -1021785

1 -0113303 -3828129 -1646080

1 1492467 -3056723 -1501020

6 1389996 -5073193 -0730015

6 0681772 -6250938 -0996241

6 2679406 -5161905 -0182609

6 1248193 -7498793 -0726766

1 -0319144 -6190123 -1411784

6 3240331 -6409239 0093628

1 3245257 -4258030 0021197

6 2528553 -7580563 -0178815

1 0687443 -8404320 -0941555

1 4239337 -6467619 0517601

1 2970942 -8550172 0032917

45 6184133 -0762660 -1734650

8 6481070 0760521 -0377452

6 5554735 1040125 0448276

8 4413391 0479951 0515110

45 3975947 -1049872 -0815776

8 3693478 -2570156 -2199203

6 4643120 -2875510 -2993097

S83

8 5782413 -2316488 -3041842

8 5389941 0563045 -3098049

6 4142643 0806721 -3059252

8 3305842 0323493 -2231101

8 6876832 -2113537 -0331748

6 6047255 -2642462 0471920

8 4793690 -2417695 0511871

6 4371702 -3999963 -3967136

1 5287276 -4290154 -4482585

1 3946569 -4852374 -3431285

1 3630668 -3667527 -4701127

6 6593152 -3654331 1455322

1 5933956 -3739006 2320083

1 6655856 -4630396 0961643

1 7600742 -3369556 1763490

6 3617270 1785515 -4087484

1 4197905 1706153 -5008129

1 2560142 1598827 -4284735

1 3733446 2802213 -3698858

6 5825476 2159149 1429559

1 5390066 1914225 2400539

1 6898087 2332728 1521530

1 5347958 3072460 1061693

1 -5288179 -5560565 1486977

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-re-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4782998 cm-1)

Electronic energy=-91044204645

Zero-point correction= 1300690 (HartreeParticle)

Thermal correction to Energy= 1413158

Thermal correction to Enthalpy= 1414102

Thermal correction to Gibbs Free Energy= 1129388

Sum of electronic and zero-point Energies= -9103119775

Sum of electronic and thermal Energies= -9103007307

Sum of electronic and thermal Enthalpies= -9103006363

Sum of electronic and thermal Free Energies= -9103291077

Cartesian Coordinates

1 1263169 0572277 -0581172

6 6997593 0087762 4299933

6 7008564 -0965318 3353971

6 5931879 -1225970 2527209

6 4778616 -0394746 2660815

6 4658171 0556991 3660809

6 5805759 0862875 4469760

1 7888000 -1600428 3299501

6 1409282 1876231 5256264

6 0933950 2663409 4178243

6 1590246 2714431 2965184

6 2781006 1949568 2817667

6 3352700 1246855 3864532

6 2639391 1156684 5109908

S84

1 0034326 3256136 4320634

6 2342593 0272488 7361846

6 3070523 0343388 6194374

1 2688999 -0362025 8172359

1 3978721 -0238092 6092337

6 1145920 1011456 7514628

6 0690797 1794479 6479588

1 0586432 0950268 8443210

1 -0233492 2357879 6577346

6 6956307 2194176 6154860

6 5827383 1928458 5411082

1 6952265 3019399 6860893

1 4945165 2545923 5531668

6 8123075 1407854 6004817

6 8140207 0377155 5094215

1 9003227 1626102 6602059

1 9033174 -0227676 4960063

8 3401824 1924893 1574590

8 3714002 -0607293 1797972

15 3280674 0534220 0694781

8 1812241 0201025 0435313

8 4234775 0658688 -0454552

1 3768598 0818767 -2188965

6 1089764 3628271 1902705

6 -0222884 3524729 1427698

6 1889960 4688690 1453835

6 -0734041 4489605 0554694

6 1372589 5645906 0582309

6 0054294 5558318 0131997

6 5970871 -2399482 1617661

6 7153824 -2738711 0944148

6 4867013 -3258885 1496656

6 7241935 -3920658 0207767

6 4961303 -4435305 0755121

6 6150174 -4783567 0114738

1 8012833 -2079398 0997792

1 3939314 -3019895 1999933

1 -0836165 2680187 1722416

1 2912615 4775939 1803386

1 -0344438 6304824 -0544262

6 2211074 6837765 0202682

6 -2175961 4412365 0132279

9 -2588671 3135770 -0032443

9 1856138 7343708 -0995939

9 2095563 7834423 1107180

9 3529357 6522709 0138048

9 -2997113 4966189 1059704

9 -2403976 5060187 -1033772

6 8495353 -4230281 -0565906

6 3747886 -5314001 0600953

9 8699004 -5559425 -0682689

9 8424907 -3731648 -1825813

9 9592315 -3694321 0007974

9 4083786 -6606483 0401548

9 2956293 -5267035 1702455

9 2988448 -4932627 -0446081

6 3732137 -3487764 -4920346

S85

6 3124558 -2239024 -4839186

6 3464588 -1341521 -3802603

6 4421669 -1735589 -2842256

6 5035709 -2980581 -2945822

6 4695357 -3858033 -3979689

1 3463450 -4164210 -5725661

1 2395451 -1942364 -5585039

1 4699932 -1068150 -2032722

1 5805571 -3256528 -2235082

1 5185909 -4823984 -4054842

6 2872907 -0012119 -3837434

1 2327290 0243695 -4735986

7 3331082 1009401 -3106956

6 3179286 2378280 -3418495

6 2759053 2825641 -4680331

6 3534285 3318948 -2438910

6 2678787 4189461 -4950049

1 2511227 2127853 -5471653

6 3462935 4681968 -2711745

1 3870591 2973354 -1466587

6 3032144 5112143 -3966868

1 2357303 4530627 -5927419

1 3740899 5400227 -1951557

35 2931302 6977793 -4349573

6 0576009 -0714017 -3008855

6 0344175 0620867 -2578475

8 0731925 1133386 -1479937

8 -0275648 1438972 -3437336

6 -0590386 2763331 -2971529

1 -1083824 3248329 -3813875

1 -1264148 2701457 -2118096

1 0316233 3305952 -2697325

7 0963185 -1605818 -1967525

6 0111643 -1996691 -0965944

8 -0924392 -1415661 -0675189

8 0603235 -3092103 -0356778

1 1759677 -2214450 -2117277

6 0006797 -1319376 -4230311

6 -0248301 -0595681 -5419966

6 -0218348 -2713467 -4269850

6 -0706930 -1234183 -6569492

1 -0098941 0475553 -5438362

6 -0682591 -3345418 -5422771

1 -0036615 -3310524 -3384089

6 -0928088 -2613931 -6584255

1 -0893690 -0644851 -7463502

1 -0851226 -4418719 -5406825

1 -1286348 -3106032 -7483623

6 -0171222 -3693708 0719139

1 0545334 -3849075 1528009

1 -0943931 -2991821 1033817

6 -0768489 -5005966 0269683

6 -0159736 -6219457 0612054

6 -1940634 -5024625 -0502159

6 -0710037 -7433828 0196885

1 0749297 -6212318 1205206

6 -2486350 -6239119 -0920270

S86

1 -2426800 -4091705 -0769440

6 -1874838 -7446130 -0571297

1 -0228380 -8367877 0472723

1 -3396540 -6243948 -1514293

1 -2305626 -8389917 -0894385

45 -5601033 -0545224 0169026

8 -5536168 0974149 -1229746

6 -4434455 1224042 -1817144

8 -3326377 0633429 -1618153

45 -3242551 -0904091 -0223838

8 -3324401 -2419087 1192822

6 -4435803 -2694710 1748586

8 -5540072 -2097385 1545660

8 -5081366 0804415 1673515

6 -3839553 1007493 1939781

8 -2876849 0479316 1325416

8 -5994740 -1901977 -1325588

6 -5018288 -2450462 -1928378

8 -3783994 -2257045 -1686513

6 -4430926 -3836469 2740460

1 -5439477 -4040925 3099578

1 -4010247 -4725466 2262557

1 -3782677 -3580477 3584118

6 -5357946 -3396625 -3057659

1 -4544307 -4104906 -3219364

1 -6292906 -3918090 -2845713

1 -5493253 -2812850 -3974481

6 -3539575 1978127 3058768

1 -4297868 1906455 3841205

1 -2550577 1777913 3473172

1 -3557847 2996341 2657148

6 -4441954 2347054 -2831322

1 -3824860 2073973 -3689946

1 -5461666 2569374 -3146962

1 -4008040 3240236 -2371325

1 6225838 -5710247 -0441361

6 -10655545 -0230703 0990154

1 -10607168 0309344 0033336

8 -10282434 -1586122 0837343

1 -9360148 -1601985 0534421

6 -9791804 0532745 2000608

1 -10136066 1576591 2006271

8 -9938232 -0074553 3274763

1 -9524086 0504282 3928373

6 -8311993 0501772 1613665

8 -7886809 -0169066 0671803

8 -7566743 1226975 2423940

1 -6593205 1137337 2205870

6 -12120207 -0183718 1455236

8 -12700290 0861182 1631254

8 -12687600 -1382731 1629119

1 -12001001 -2051535 1439869

-----------------------------------------------------------------------------

Type-I Transition State

si-si-(7-10)Dagger

S87

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2713016 cm-1)

Electronic energy=-73638391856

Zero-point correction= 0970854 (HartreeParticle)

Thermal correction to Energy= 1048577

Thermal correction to Enthalpy= 1049521

Thermal correction to Gibbs Free Energy= 0845156

Sum of electronic and zero-point Energies= -7362868332

Sum of electronic and thermal Energies= -7362790609

Sum of electronic and thermal Enthalpies= -7362789665

Sum of electronic and thermal Free Energies= -7362994029

Cartesian Coordinates

6 2092686 -3312979 -1003153

6 1294533 -2303007 -1615749

8 1387710 -1079026 -1300106

8 0403059 -2719669 -2535310

6 -0285954 -1738500 -3325551

1 -0687792 -2287419 -4177328

1 0404824 -0964378 -3666472

1 -1099951 -1279241 -2760856

7 3224247 -2804728 -0311007

6 4317097 -2302698 -0966359

8 4393831 -2036169 -2148923

8 5339494 -2152297 -0068893

1 3356954 -3029252 0667395

6 2113719 -4750542 -1337973

6 1059347 -5439821 -1986209

6 3218594 -5532759 -0925314

6 1121420 -6812608 -2211958

1 0192700 -4891609 -2326778

6 3271262 -6907274 -1150489

1 4056137 -5050786 -0435148

6 2223892 -7563204 -1796166

1 0295069 -7300471 -2722984

1 4145128 -7464523 -0823195

1 2265036 -8633545 -1974865

6 6579634 -1685668 -0624185

1 6363850 -0917503 -1371904

1 7078105 -2513033 -1143202

6 7450041 -1143584 0482491

6 6895874 -0467525 1576901

6 8841900 -1259614 0392760

6 7720091 0094176 2553266

1 5818115 -0393224 1666805

6 9667362 -0697995 1368479

1 9283481 -1791943 -0446537

6 9108575 -0017185 2451354

1 7272256 0626071 3387280

1 10746015 -0797287 1284281

1 9749666 0420108 3211550

1 0497043 -0185300 -1343936

6 -4246405 4890799 1515565

6 -4735479 3566783 1629078

6 -4079472 2495945 1059078

6 -2921626 2755103 0272950

S88

6 -2433102 4036291 0064145

6 -3059359 5134819 0752624

1 -5627459 3387139 2222896

6 -0050053 5435943 -2618272

6 1146943 4809984 -2193882

6 1170527 3873015 -1177793

6 -0065831 3579568 -0531743

6 -1243421 4256512 -0805949

6 -1270874 5162311 -1922119

1 2075694 5085364 -2684720

6 -2444810 6619498 -3481759

6 -2465301 5769078 -2398076

1 -3371587 7062676 -3834106

1 -3404645 5544587 -1907023

6 -1230605 6916937 -4144598

6 -0059345 6334491 -3719731

1 -1229158 7594722 -4992897

1 0878036 6541245 -4229213

6 -3174757 7480100 1410801

6 -2536674 6458630 0742557

1 -2749982 8479465 1392923

1 -1616303 6661746 0209603

6 -4371545 7241372 2126685

6 -4890502 5969297 2180542

1 -4866445 8058390 2642989

1 -5795486 5763761 2746073

8 -0082030 2574967 0438569

8 -2325630 1678557 -0374898

15 -0819004 1171244 0024310

8 -0264120 0667962 -1322205

8 -0817363 0242201 1196391

1 -0808181 -1658810 0953416

6 2460572 3268244 -0756812

6 3428005 2936759 -1714740

6 2784874 3106045 0600244

6 4692929 2489771 -1330047

6 4044902 2646012 0976856

6 5014875 2344081 0017525

6 -4598812 1117580 1300248

6 -3955442 0257659 2200507

6 -5795610 0701682 0707013

6 -4517941 -0981195 2513593

6 -6338792 -0550306 1006388

6 -5709596 -1395633 1918206

1 -3019281 0557337 2657882

1 -6306926 1359450 0011695

1 -6140813 -2358176 2162445

1 3192212 3016619 -2770033

1 2059484 3355714 1363394

1 5995719 1993032 0315840

6 4359393 2444967 2435576

6 5734136 2245986 -2391617

9 6700328 1398561 -1971155

9 5640910 2759840 2724031

9 3566653 3185422 3236620

9 4188468 1147511 2810607

9 5196699 1734896 -3515847

S89

9 6352745 3399912 -2739450

6 -3797174 -1883532 3480989

6 -7581200 -0992164 0280105

9 -2716944 -2467120 2905642

9 -3342997 -1200411 4552534

9 -4589206 -2877470 3933756

9 -8504293 -0006602 0227653

9 -7298714 -1326913 -1003434

9 -8158120 -2064485 0856479

6 0300386 -3373957 0927615

7 -0770688 -2635000 0629632

6 -1881818 -3059688 -0136828

6 -2842089 -2101662 -0494166

6 -2077393 -4397000 -0515164

6 -3971115 -2466655 -1224948

1 -2718784 -1071262 -0184353

6 -3201295 -4760940 -1249995

1 -1363839 -5168835 -0254951

6 -4143905 -3795740 -1604313

1 -4717155 -1724889 -1482133

1 -3345332 -5795284 -1540502

35 -5684511 -4304698 -2605940

1 0279412 -4404572 0600934

6 1255846 -3034549 1963504

6 2074207 -4076410 2456457

6 1419368 -1732949 2483923

6 3010588 -3828586 3456605

1 1966999 -5077763 2049202

6 2365915 -1495996 3476064

1 0820453 -0908534 2111810

6 3158463 -2537135 3969518

1 3626140 -4640480 3831492

1 2501026 -0487389 3851497

1 3894284 -2340769 4743372

-----------------------------------------------------------------------------

Type-II Transition State

si-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1880612 cm-1)

Electronic energy=-8496994535

Zero-point correction= 1183153 (HartreeParticle)

Thermal correction to Energy= 1284144

Thermal correction to Enthalpy= 1285088

Thermal correction to Gibbs Free Energy= 1028673

Sum of electronic and zero-point Energies= -8495811382

Sum of electronic and thermal Energies= -8495710391

Sum of electronic and thermal Enthalpies= -8495709447

Sum of electronic and thermal Free Energies= -8495965862

Cartesian Coordinates

6 1224898 -2196105 1303991

6 0505842 -1610543 0218464

8 0204019 -0382212 0190546

8 0134316 -2445818 -0768762

S90

6 -0197859 -1869157 -2044609

1 -0298421 -2719018 -2719877

1 0614237 -1217540 -2376970

1 -1136571 -1314189 -2005817

7 1944943 -1247605 2081668

6 2951017 -0488896 1574132

8 3250748 -0436008 0382689

8 3554028 0215630 2552121

1 1792310 -1181664 3081550

6 1657579 -3601524 1413595

6 0972783 -4682983 0808844

6 2759802 -3926207 2236671

6 1383303 -5998801 1005104

1 0118518 -4488437 0174502

6 3162046 -5246346 2433797

1 3320188 -3129868 2712107

6 2479607 -6296904 1819534

1 0835266 -6801165 0517652

1 4020253 -5450119 3068743

1 2791128 -7325878 1973531

6 4641413 1083735 2144652

1 4343049 1613423 1236072

1 5509732 0469075 1895924

6 4936417 2043261 3268331

6 3902003 2661208 3984018

6 6261183 2375522 3571588

6 4188918 3600865 4974443

1 2872017 2397412 3769885

6 6550202 3317657 4561154

1 7071337 1895453 3028093

6 5514616 3933762 5264765

1 3373761 4078882 5509364

1 7584218 3564967 4784853

1 5737917 4666177 6035361

1 -0803278 0193743 -0375645

6 -7499579 3556642 -0526772

6 -7568184 2173972 -0228876

6 -6456799 1358405 -0283707

6 -5229093 1927094 -0726125

6 -5116019 3253029 -1115961

6 -6253132 4120219 -0950072

1 -8516219 1755149 0097052

6 -2499547 5033820 -3309606

6 -1397229 4981350 -2422866

6 -1443400 4288497 -1227543

6 -2671453 3647896 -0892245

6 -3825608 3776454 -1647532

6 -3738011 4424713 -2928268

1 -0489757 5511706 -2695954

6 -4677727 5075153 -5079636

6 -4813743 4453847 -3857492

1 -5509865 5075151 -5777451

1 -5747157 3966478 -3602506

6 -3464059 5707999 -5438290

6 -2398377 5684783 -4569323

1 -3374353 6199715 -6402211

1 -1455056 6152741 -4837909

S91

6 -7309583 6317361 -0984542

6 -6193901 5527462 -1153397

1 -7234893 7389978 -1137462

1 -5252669 5984349 -1432640

6 -8548872 5749249 -0606105

6 -8636787 4396203 -0377676

1 -9420989 6384296 -0483253

1 -9575640 3947243 -0064660

8 -2714838 2879827 0273386

8 -4130261 1081719 -0854348

15 -2814624 1256989 0103989

8 -1682068 0744262 -0812633

8 -2976925 0631033 1451540

1 -2424609 -1135756 1754970

6 -0262737 4283731 -0326106

6 1027973 4197060 -0865281

6 -0393616 4457838 1060972

6 2153577 4308980 -0049492

6 0736021 4555813 1872438

6 2019704 4492476 1325946

6 -6591654 -0073960 0112930

6 -6038940 -0549139 1310949

6 -7360865 -0942313 -0668666

6 -6278116 -1861125 1720552

6 -7573541 -2262890 -0263732

6 -7043776 -2726963 0937407

1 -5418215 0101344 1916332

1 -7795282 -0587239 -1597261

1 -7213477 -3749388 1252170

1 1159178 4028000 -1927736

1 -1376750 4533171 1507088

1 2894532 4572459 1960618

6 0568380 4697829 3362274

6 3520456 4318060 -0682283

9 4467032 3823607 0145939

9 1545206 5449982 3912857

9 -0613636 5256739 3691650

9 0614227 3489022 3987412

9 3548607 3600469 -1824275

9 3903463 5578220 -1000207

6 -5754685 -2339659 3049513

6 -8316915 -3199086 -1179232

9 -4640502 -1672584 3423704

9 -6666605 -2168530 4032629

9 -5449032 -3656596 3022193

9 -9352022 -2581050 -1790896

9 -7507208 -3666429 -2158767

9 -8808944 -4268615 -0522437

6 -1030136 -2385849 2589872

7 -2068220 -2101606 1798593

6 -2708687 -3039732 0949566

6 -3378188 -2582537 -0194055

6 -2726587 -4409315 1251850

6 -4035793 -3478843 -1033481

1 -3388371 -1527622 -0437016

6 -3369076 -5308480 0405964

1 -2260949 -4783641 2156264

S92

6 -4018674 -4840458 -0735822

1 -4563004 -3118202 -1908636

1 -3379790 -6365616 0644680

35 -4907907 -6073838 -1885840

1 -0704184 -3417745 2588345

6 -0596125 -1555624 3697771

6 0234753 -2155508 4671148

6 -0940847 -0194926 3839010

6 0689040 -1421856 5763856

1 0517859 -3198683 4562012

6 -0472649 0530814 4930620

1 -1563483 0296928 3099537

6 0335998 -0076036 5896578

1 1319279 -1898537 6508342

1 -0725109 1582143 5017163

1 0695915 0498894 6744363

45 4947036 -0942412 -1105281

8 5429635 1055251 -1383802

6 6336076 1357762 -2225602

8 6992659 0541184 -2946938

45 6631368 -1483603 -2739821

8 6192832 -3481205 -2442308

6 5277772 -3787883 -1611194

8 4594054 -2973158 -0913533

8 3576050 -0851696 -2661577

6 3981515 -1079744 -3846512

8 5170145 -1366405 -4193774

8 6433001 -1082557 0346301

6 7621889 -1368982 -0014641

8 8015278 -1570571 -1204420

6 4955785 -5257974 -1459371

1 4319622 -5566451 -2296019

1 4421239 -5439061 -0526491

1 5874329 -5846873 -1505058

6 8652568 -1514857 1084018

1 8432496 -0833799 1908156

1 9653756 -1333959 0690898

1 8611458 -2538808 1470992

6 2939662 -1028933 -4943933

1 3417689 -0922379 -5918157

1 2246622 -0204247 -4764227

1 2365648 -1961705 -4933268

6 6644164 2829037 -2396547

1 7605040 2960799 -2894404

1 6638070 3325105 -1424281

1 5857287 3288616 -3001914

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-si-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1783170 cm-1)

Electronic energy=-91044118311

Zero-point correction= 1299863 (HartreeParticle)

Thermal correction to Energy= 1412880

Thermal correction to Enthalpy= 1413825

S93

Thermal correction to Gibbs Free Energy= 1125092

Sum of electronic and zero-point Energies= -9103111968

Sum of electronic and thermal Energies= -9102998951

Sum of electronic and thermal Enthalpies= -9102998007

Sum of electronic and thermal Free Energies= -9103286739

Cartesian Coordinates

6 0207408 -1471668 2401759

6 -0288414 -1225979 1085071

8 -0697107 -0086849 0718114

8 -0331735 -2287213 0259910

6 -0389391 -2036952 -1156413

1 -0228674 -3010255 -1620205

1 0408625 -1346898 -1442552

1 -1359554 -1638530 -1457396

7 0646489 -0296960 3071640

6 1649228 0490149 2599692

8 2171944 0373987 1495287

8 1977158 1436079 3506875

1 0301454 -0080440 4000008

6 0737452 -2752582 2906842

6 0286644 -4016389 2456550

6 1682611 -2750199 3957295

6 0771282 -5197201 3013264

1 -0441703 -4072604 1658631

6 2161462 -3935695 4512779

1 2061569 -1805385 4329177

6 1712618 -5171464 4046525

1 0403695 -6148554 2637059

1 2895506 -3888296 5312811

1 2083794 -6095528 4479897

6 3074619 2309401 3146805

1 2983378 2568780 2088912

1 4013298 1761459 3268582

6 3024236 3536192 4020117

6 1809798 4183987 4284022

6 4207003 4081781 4530198

6 1783156 5361810 5030924

1 0884489 3757203 3912493

6 4182468 5262046 5276711

1 5153291 3580567 4341268

6 2970490 5906231 5527560

1 0834082 5856672 5213553

1 5109600 5673333 5666122

1 2949651 6823907 6108511

1 -1570591 0200671 -0186332

6 -8287229 2446260 -2620932

6 -8303161 1166935 -2013584

6 -7143691 0528763 -1624716

6 -5901411 1158798 -1916452

6 -5814499 2369359 -2587385

6 -7030444 3077562 -2890547

1 -9260643 0696076 -1808842

6 -2903788 3957502 -4547219

6 -2041259 4249519 -3463127

6 -2315234 3841773 -2171086

S94

6 -3537015 3140786 -1953325

6 -4483882 2939062 -2944341

6 -4144808 3288193 -4297756

1 -1137363 4818065 -3661317

6 -4592125 3304093 -6692479

6 -4965461 2960421 -5411602

1 -5230192 3033332 -7528509

1 -5889336 2419028 -5247394

6 -3383902 4000507 -6931407

6 -2558158 4317617 -5878300

1 -3106934 4271580 -7945694

1 -1618929 4837139 -6048566

6 -8237878 5035575 -3698268

6 -7048920 4398367 -3419723

1 -8224138 6047042 -4093506

1 -6112230 4913186 -3594006

6 -9476339 4391415 -3467621

6 -9496476 3124244 -2934257

1 -10405029 4904468 -3698408

1 -10439466 2624154 -2730211

8 -3798864 2660448 -0668610

8 -4734790 0473566 -1589634

15 -3718456 1042825 -0440358

8 -2355702 0505792 -0931741

8 -4150297 0717963 0952847

1 -3503598 -0848457 1798485

6 -1380010 4187054 -1069617

6 0004096 4138423 -1284900

6 -1844502 4653818 0170918

6 0896454 4571273 -0303427

6 -0946528 5071296 1151703

6 0430751 5045202 0921557

6 -7239374 -0788653 -0929843

6 -6972695 -0905067 0441904

6 -7688732 -1912935 -1629843

6 -7182324 -2120084 1095247

6 -7868351 -3133428 -0973288

6 -7629160 -3241480 0394011

1 -6594251 -0052011 0993486

1 -7896900 -1836601 -2692033

1 -7774075 -4186831 0901892

1 0390747 3748328 -2219524

1 -2907605 4705904 0366526

1 1124485 5375821 1685449

6 -1464798 5522994 2491392

6 2369614 4604314 -0613984

9 3125940 4516535 0505813

9 -0707105 6507791 3021253

9 -2733495 5973374 2423948

9 -1459307 4505256 3395678

9 2737411 3605154 -1440068

9 2715737 5764263 -1223461

6 -6978799 -2211504 2584892

6 -8250528 -4345475 -1780504

9 -6016794 -1364555 3013860

9 -8107552 -1899877 3260363

9 -6622546 -3458123 2968017

S95

9 -9200896 -4054038 -2696816

9 -7185458 -4827291 -2464688

9 -8718250 -5346330 -1008527

6 -2247092 -1682234 3189599

7 -3092856 -1722919 2154797

6 -3446046 -2908265 1460987

6 -3820278 -2831808 0112152

6 -3469815 -4151674 2109395

6 -4189653 -3980665 -0583814

1 -3819267 -1878863 -0402159

6 -3821077 -5303516 1411603

1 -3239742 -4228520 3165890

6 -4176105 -5214094 0066112

1 -4493282 -3915700 -1621979

1 -3837368 -6261630 1918082

35 -4668934 -6791651 -0884213

1 -1855974 -2637245 3515740

6 -2159309 -0574816 4123528

6 -1541293 -0822150 5370157

6 -2638723 0722045 3844639

6 -1424802 0192258 6317017

1 -1157365 -1815078 5588093

6 -2507671 1730546 4795113

1 -3106203 0946055 2891855

6 -1908031 1472236 6031385

1 -0956021 -0015042 7274102

1 -2860038 2729452 4561625

1 -1811327 2265957 6765884

45 4168104 -0304032 0440620

8 4736092 1681357 0064352

6 5796275 1929035 -0566556

8 6609558 1036123 -1011255

45 6194746 -0990283 -0683995

8 5673388 -2941678 -0300292

6 4585926 -3172731 0323678

8 3765199 -2300358 0747663

8 3205737 -0416044 -1398088

6 3875940 -0755345 -2423187

8 5115739 -1041628 -2451805

8 5261726 -0246099 2210351

6 6495742 -0556739 2178585

8 7160928 -0884787 1146441

6 4230981 -4623931 0556970

1 3844719 -5047429 -0376396

1 3467477 -4711532 1330247

1 5127145 -5185580 0829607

6 7236566 -0568303 3498486

1 6771083 0119111 4206362

1 8286894 -0314760 3346017

1 7188451 -1579165 3917712

6 3128886 -0857939 -3736134

1 3768557 -0531580 -4558384

1 2212939 -0266631 -3703401

1 2866967 -1906656 -3913446

6 6155944 3370785 -0838366

1 7182133 3563841 -0513483

1 5464047 4037101 -0326790

S96

1 6110178 3555780 -1916413

6 10265433 -2694039 -3324282

1 10589997 -2968679 -2310160

8 9112928 -3417099 -3710472

1 8403016 -3183806 -3090512

6 10072941 -1173417 -3356176

1 11003466 -0715964 -2990296

8 9784150 -0778806 -4687968

1 9793517 0187108 -4717976

6 8918112 -0735256 -2453195

8 8195586 -1539314 -1863297

8 8774890 0575426 -2426740

1 7969756 0848571 -1895379

6 11412325 -3070122 -4276221

8 12525038 -2618611 -4144611

8 11075881 -3939091 -5236532

1 10123238 -4126459 -5127511

-----------------------------------------------------------------------------

Type-I Transition State

re-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2784146 cm-1)

Electronic energy=-73638429955

Zero-point correction= 0971560 (HartreeParticle)

Thermal correction to Energy= 1049070

Thermal correction to Enthalpy= 1050014

Thermal correction to Gibbs Free Energy= 0846849

Sum of electronic and zero-point Energies= -7362871435

Sum of electronic and thermal Energies= -7362793926

Sum of electronic and thermal Enthalpies= -7362792982

Sum of electronic and thermal Free Energies= -7362996147

Cartesian Coordinates

6 -1381699 -3597644 -0981376

6 -0087846 -3062377 -1185351

8 0059011 -1820680 -1465732

8 0967066 -3885002 -1036923

6 2278877 -3374187 -1315670

1 2304925 -2885990 -2293439

1 2597351 -2666572 -0548757

1 2935732 -4241490 -1314246

7 -2414625 -2639493 -1187106

6 -3392536 -2741879 -2155422

8 -3730788 -3749206 -2745748

8 -3963121 -1515209 -2309142

1 -2124099 -1683002 -1023515

6 -1747738 -4997276 -0744770

6 -3032768 -5303057 -0236257

6 -0869905 -6082276 -0966278

6 -3404683 -6608937 0064126

1 -3751735 -4504025 -0096733

6 -1253418 -7389742 -0671025

1 0112195 -5899212 -1377934

6 -2516094 -7666877 -0145868

S97

1 -4399569 -6802250 0456194

1 -0554202 -8199878 -0860880

1 -2808049 -8687241 0084317

6 -5149366 -1465834 -3139123

1 -5122559 -0472001 -3587216

1 -5066650 -2228261 -3915542

6 -6391156 -1658267 -2303168

6 -6959599 -0569655 -1629404

6 -6959701 -2929462 -2147279

6 -8078749 -0743638 -0814717

1 -6514946 0415464 -1744188

6 -8082389 -3104953 -1336337

1 -6506585 -3777001 -2653021

6 -8643070 -2013660 -0668502

1 -8505147 0107336 -0291783

1 -8519474 -4093565 -1225643

1 -9517589 -2150923 -0038438

1 1008407 -1055879 -1221384

1 -0552128 -0869725 1541452

6 1498373 -5380328 2517232

6 0319224 -4801105 2058745

6 0195773 -3396894 1976518

6 1284681 -2592169 2378341

6 2450553 -3182097 2849489

6 2567413 -4574694 2916111

1 1577568 -6461779 2572415

1 -0513319 -5428828 1761815

1 1217930 -1509772 2347324

1 3260417 -2550102 3191380

1 3485405 -5019394 3287824

6 -1080751 -2841241 1577302

1 -1932445 -3508014 1571906

7 -1340413 -1531231 1582589

6 -2608333 -0918371 1738792

6 -3817903 -1623368 1662893

6 -2620462 0449583 2047187

6 -5022198 -0969347 1901767

1 -3837515 -2670939 1390959

6 -3824984 1100515 2301928

1 -1682386 0994041 2098269

6 -5019213 0386253 2230205

1 -5957756 -1509895 1820832

1 -3831383 2151860 2558788

35 -6673087 1274263 2576337

6 5802023 2756655 -2142221

6 5985392 1461570 -1602126

6 5116792 0918764 -0674693

6 4021697 1722829 -0243202

6 3843635 3030828 -0660556

6 4712943 3561052 -1677319

1 6844441 0881358 -1927070

6 1888322 5924991 0934574

6 0574353 5485937 0649970

6 0302260 4243733 0102623

6 1422197 3414428 -0216624

6 2733257 3851092 -0097843

6 2995544 5100189 0560694

S98

1 -0244985 6166257 0859844

6 4504562 6750541 1525499

6 4305756 5546301 0886774

1 5513377 7065913 1775115

1 5154885 4919981 0640297

6 3408639 7579401 1864842

6 2127721 7172003 1574118

1 3582147 8529070 2361805

1 1275694 7791791 1840583

6 5372353 5293098 -3259970

6 4518715 4834370 -2280783

1 5197175 6265142 -3711480

1 3678216 5444417 -1973836

6 6470094 4510335 -3688812

6 6676014 3266171 -3140658

1 7137884 4888581 -4456886

1 7504287 2645508 -3472051

8 1188372 2151581 -0744097

8 3103504 1176557 0651410

15 1612737 0793668 0083148

8 0710996 0493434 1236716

8 1813125 -0256740 -1021880

6 -1109662 3877180 -0190995

6 -2135970 4354192 0640966

6 -1478506 3150443 -1335647

6 -3477622 4153970 0319170

6 -2824123 2934177 -1638403

6 -3834961 3443346 -0825040

6 5394681 -0441627 -0143897

6 5724767 -1477602 -1028369

6 5457996 -0693835 1235565

6 6126929 -2726535 -0549760

6 5874079 -1939343 1706027

6 6211759 -2964308 0819767

1 5671148 -1304486 -2097647

1 5201979 0089465 1939110

1 6536270 -3928785 1190948

1 -1887248 4881448 1555307

1 -0715483 2757320 -1995394

1 -4876594 3279976 -1068368

6 -3164670 2180082 -2898471

6 -4532600 4755775 1209691

9 -5762221 4278236 0944707

9 -4486919 1884389 -2969818

9 -2863088 2902247 -4000905

9 -2482557 1023029 -2987454

9 -4270133 4510060 2519994

9 -4582153 6100569 1077796

6 6431169 -3829186 -1529820

6 6054165 -2164720 3184172

9 7046520 -3356979 -2634430

9 7221715 -4779646 -0991771

9 5299443 -4448638 -1950954

9 7320234 -1915598 3578519

9 5245397 -1366947 3918937

9 5779450 -3445479 3531905

S99

-----------------------------------------------------------------------------

Type-II Transition State

re-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4400643 cm-1)

Electronic energy=-84969970739

Zero-point correction= 1184110 (HartreeParticle)

Thermal correction to Energy= 1284752

Thermal correction to Enthalpy= 1285696

Thermal correction to Gibbs Free Energy= 1031410

Sum of electronic and zero-point Energies= -8495812963

Sum of electronic and thermal Energies= -8495712322

Sum of electronic and thermal Enthalpies= -8495711378

Sum of electronic and thermal Free Energies= -8495965664

Cartesian Coordinates

6 -1756540 -1087735 2767448

6 -0650567 -1445928 1930180

8 -0266240 -0657159 1009507

8 -0028707 -2590692 2192290

6 0952095 -3087816 1259552

1 0539522 -3072891 0249385

1 1866130 -2496070 1306910

1 1147615 -4110304 1573098

7 -2527919 -0015434 2222982

6 -3234853 -0131419 1062038

8 -3275414 -1150662 0378637

8 -3895177 1014186 0815830

1 -2594261 0879919 2684090

6 -2462075 -1981640 3712667

6 -3700067 -1551728 4245830

6 -1969188 -3226252 4168859

6 -4401705 -2313557 5175547

1 -4126817 -0614356 3907898

6 -2681653 -3986826 5095903

1 -1032032 -3603738 3790122

6 -3898292 -3540462 5611530

1 -5352787 -1947581 5552617

1 -2275809 -4943884 5413204

1 -4447324 -4139257 6332230

6 -4872442 1019309 -0268285

1 -4850233 2048111 -0631811

1 -4532696 0355923 -1060664

6 -6242293 0647559 0241068

6 -7107422 1634564 0731260

6 -6662456 -0691223 0244019

6 -8370421 1297301 1218442

1 -6788361 2674319 0727799

6 -7925516 -1028040 0734412

1 -6000514 -1464220 -0136174

6 -8781075 -0037452 1221385

1 -9033100 2073271 1591636

1 -8242703 -2067301 0733559

1 -9765066 -0303250 1598046

1 0784817 -0629295 0509456

S100

45 -2574153 -3485802 -3726439

8 -1670066 -4992764 -2644744

6 -1527323 -4847309 -1389896

8 -1886610 -3835438 -0704666

45 -2853040 -2263872 -1669200

8 -3783436 -0782993 -2787123

6 -3899126 -0927685 -4048533

8 -3497772 -1926232 -4721114

8 -0762661 -2530137 -3982051

6 -0399891 -1669711 -3116594

8 -1020780 -1377235 -2043737

8 -4411801 -4371703 -3382643

6 -5053936 -4059145 -2330975

8 -4677887 -3231242 -1439210

6 -4592491 0189110 -4795926

1 -4217121 1152802 -4446637

1 -4438868 0082459 -5869922

1 -5665515 0149737 -4580836

6 -6396134 -4722859 -2112869

1 -7182272 -3961894 -2136170

1 -6585487 -5469903 -2883606

1 -6416840 -5186961 -1123142

6 0866690 -0894994 -3397278

1 1411291 -0713468 -2468752

1 1485792 -1423653 -4123211

1 0580877 0074855 -3819198

6 -0842186 -5974223 -0646529

1 -1183310 -6005702 0389500

1 -1039496 -6924421 -1145369

1 0240315 -5807431 -0650769

1 0710667 1441495 2816117

6 1444631 -2378264 6107080

6 0441606 -1560405 5592962

6 0739890 -0591044 4614371

6 2072717 -0448230 4178819

6 3068454 -1261338 4708299

6 2760851 -2233048 5665853

1 1198593 -3119128 6861850

1 -0575744 -1662814 5953226

1 2341460 0313277 3453969

1 4094045 -1117343 4391271

1 3549870 -2860129 6068088

6 -0332384 0289752 4163226

1 -1223786 0298323 4776815

7 -0091630 1411113 3460489

6 -0909124 2561696 3454210

6 -1882227 2796984 4440140

6 -0699350 3522330 2452330

6 -2656539 3954154 4400254

1 -2031181 2103960 5260626

6 -1463715 4684801 2423339

1 0066434 3349151 1702517

6 -2446747 4891312 3391478

1 -3407074 4130541 5162068

1 -1302702 5424028 1650056

35 -3508209 6475886 3348866

6 6303974 -0443783 -2983559

S101

6 6101033 -1359967 -1924673

6 5411901 -1017869 -0778264

6 4915333 0313300 -0666436

6 5147198 1277365 -1634694

6 5813664 0895126 -2853333

1 6504335 -2364281 -2020579

6 4917785 5109778 -1589509

6 3508996 5237433 -1580785

6 2658734 4157592 -1409632

6 3271557 2869863 -1282114

6 4631881 2666207 -1461349

6 5501678 3805168 -1533499

1 3094389 6228149 -1734903

6 7711144 4825862 -1590938

6 6919202 3700345 -1527797

1 8792249 4724256 -1572340

1 7376003 2719963 -1457075

6 7131063 6114271 -1675498

6 5762475 6250233 -1675404

1 7768498 6991494 -1731497

1 5304548 7234421 -1728455

6 6606227 1351499 -5114302

6 5970003 1768863 -3965851

1 6704784 2037141 -5950765

1 5571530 2774035 -3913747

6 7125281 0039908 -5220604

6 6970882 -0839072 -4174814

1 7629711 -0271817 -6130145

1 7345209 -1856804 -4246571

8 2467192 1762315 -1063594

8 4192232 0657122 0470294

15 2571137 0912355 0347093

8 2116206 1683075 1545349

8 1895623 -0420640 0005559

6 1184721 4364370 -1463371

6 0635976 5615712 -1123549

6 0304623 3380648 -1942637

6 -0718871 5883261 -1302904

6 -1060788 3641841 -2077140

6 -1585669 4894413 -1774972

6 5254984 -2046423 0285609

6 4699228 -3291188 -0031552

6 5770508 -1849872 1576307

6 4666472 -4320823 0913707

6 5755391 -2888503 2506359

6 5201025 -4130606 2184187

1 4288990 -3454636 -1022682

1 6204760 -0892893 1842085

1 5186285 -4932001 2912432

1 1270602 6398061 -0725878

1 0680906 2405206 -2216471

1 -2640843 5098577 -1908091

6 -1957752 2512580 -2518792

6 -1270749 7239424 -0947673

9 -2244301 7617383 -1801606

9 -3214242 2939411 -2797870

9 -1487317 1905098 -3633677

S102

9 -2052735 1571204 -1562877

9 -1816744 7251677 0294673

9 -0316197 8193653 -0963641

6 4037948 -5633551 0527848

6 6427956 -2716178 3842740

9 4583830 -6133603 -0599689

9 4159052 -6565064 1492653

9 2708528 -5485850 0277138

9 7701647 -3161594 3820612

9 6468292 -1419595 4227325

9 5789035 -3406806 4817901

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-si-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1768246 cm-1)

Electronic energy=-91044156706

Zero-point correction= 1302229 (HartreeParticle)

Thermal correction to Energy= 1414497

Thermal correction to Enthalpy= 1415441

Thermal correction to Gibbs Free Energy= 1132657

Sum of electronic and zero-point Energies= -9103113441

Sum of electronic and thermal Energies= -9103001174

Sum of electronic and thermal Enthalpies= -9103000229

Sum of electronic and thermal Free Energies= -9103283014

Cartesian Coordinates

6 -0729224 -2053327 3018850

6 -0477243 -0722265 2556942

8 -0682759 -0438769 1326286

8 -0110088 0187450 3443608

6 0353257 1481941 2998802

1 1120164 1350267 2234064

1 -0473817 2076971 2613789

1 0777580 1946772 3884949

7 -0858176 -2992462 1947467

6 0210273 -3329633 1163939

8 1345103 -2893095 1322925

8 -0163890 -4229511 0236704

1 -1758333 -3326450 1635090

6 -0276520 -2620607 4313959

6 -0487434 -3999642 4540873

6 0316426 -1881039 5360351

6 -0133519 -4605035 5743286

1 -0914956 -4605211 3749346

6 0676982 -2496155 6559583

1 0507177 -0826413 5234377

6 0452174 -3856745 6766265

1 -0308094 -5669234 5875426

1 1143426 -1898374 7338100

1 0735081 -4327922 7702914

6 0891892 -4830312 -0573990

1 0380926 -5095297 -1501254

1 1650507 -4079589 -0786862

S103

6 1469731 -6049515 0099885

6 0851945 -7298575 -0048577

6 2622765 -5948447 0892323

6 1370915 -8429821 0581190

1 -0040246 -7383891 -0664761

6 3141327 -7081479 1522529

1 3107440 -4984670 1018028

6 2518632 -8321844 1369692

1 0884300 -9392946 0454273

1 4034655 -6994011 2134874

1 2927132 -9201588 1859508

1 -0881942 0576466 0954511

45 5038687 -0232035 -0390517

8 5069962 0782397 1411330

6 4200485 0500804 2296429

8 3276753 -0368768 2193522

45 3155851 -1496595 0449234

8 3167478 -2514328 -1363140

6 4015881 -2203772 -2259305

8 4909978 -1305043 -2158362

8 3683599 1146058 -1181202

6 2420784 0926651 -1052921

8 1926238 -0022558 -0389093

8 6273391 -1672799 0406731

6 5754424 -2659115 1020376

8 4511114 -2861338 1201249

6 3957802 -2987895 -3551368

1 2919982 -3081981 -3877419

1 4561259 -2505716 -4320659

1 4344120 -3996856 -3372833

6 6699367 -3697497 1582783

1 6541887 -4646684 1061340

1 7735331 -3380995 1462396

1 6473649 -3860769 2639857

6 1472699 1850283 -1776375

1 0566198 1993268 -1184559

1 1948898 2805280 -2004839

1 1188008 1365842 -2717299

6 4258156 1301385 3580102

1 3772379 0755105 4389738

1 5296458 1521783 3834685

1 3738287 2254545 3435497

1 -3638762 -0748426 1593464

6 -2821207 0462823 6465105

6 -2733173 -0609943 5581232

6 -3062156 -0445222 4221467

6 -3499865 0816154 3772610

6 -3595668 1877907 4666003

6 -3250494 1710698 6010482

1 -2565624 0318956 7510587

1 -2415737 -1581926 5941834

1 -3793688 0967549 2738835

1 -3966240 2833596 4316085

1 -3328983 2549942 6694195

6 -3015074 -1620372 3349041

1 -2991583 -2573465 3861786

7 -3602861 -1623289 2135266

S104

6 -4162603 -2745393 1486685

6 -4286091 -4002938 2101415

6 -4664125 -2565514 0186970

6 -4883770 -5061841 1420983

1 -3937903 -4175870 3113471

6 -5273171 -3621101 -0484083

1 -4577606 -1591043 -0284324

6 -5376335 -4867844 0132809

1 -4973627 -6030054 1900030

1 -5665641 -3478290 -1482417

35 -6200950 -6317623 -0791658

6 -1874457 6384241 -2266979

6 -1617469 6308993 -0877349

6 -2097728 5275924 -0098172

6 -2897274 4275545 -0723336

6 -3234887 4326019 -2067386

6 -2679504 5373849 -2885417

1 -1021116 7090212 -0413942

6 -5887696 2474731 -4149089

6 -5289448 1191871 -4159515

6 -4181305 0881565 -3390892

6 -3625094 1934137 -2598265

6 -4063173 3247398 -2680659

6 -5270453 3529484 -3403798

1 -5718621 0436701 -4810715

6 -7065546 5023615 -4092574

6 -5899851 4803918 -3391867

1 -7536832 6001478 -4059156

1 -5459566 5604336 -2808392

6 -7658725 3986887 -4851886

6 -7079065 2739810 -4878243

1 -8574056 4176901 -5404178

1 -7530863 1932129 -5448107

6 -2288532 6452129 -5038452

6 -2846673 5433596 -4297700

1 -2427793 6468987 -6115419

1 -3412395 4659155 -4799481

6 -1530860 7471310 -4415292

6 -1326069 7431412 -3056345

1 -1103385 8271414 -5011960

1 -0729748 8194695 -2563458

8 -2549284 1648834 -1773510

8 -3367478 3228220 0057087

15 -2729348 1719637 -0132125

8 -3716716 0727471 0400468

8 -1293661 1712003 0389370

6 -3574040 -0474092 -3468782

6 -4375524 -1595151 -3745153

6 -2190145 -0677373 -3346281

6 -3813581 -2860376 -3907705

6 -1637628 -1951601 -3479121

6 -2438297 -3053938 -3767915

6 -1763805 5259992 1352242

6 -0422757 5286014 1751575

6 -2760176 5329432 2337420

6 -0081799 5383868 3103657

6 -2413145 5452280 3682569

S105

6 -1072744 5475339 4077153

1 0357861 5226787 1000651

1 -3804754 5309113 2048669

1 -0809327 5564496 5123968

1 -5451284 -1487249 -3818981

1 -1538265 0159605 -3139716

1 -2005616 -4041246 -3871345

6 -0160530 -2116125 -3227407

6 -4692284 -4023957 -4285992

9 -4756360 -4183332 -5626435

9 0301430 -3312858 -3665386

9 0566332 -1156445 -3850927

9 0122312 -2029944 -1914422

9 -4242612 -5184018 -3768624

9 -5966315 -3849230 -3852608

6 1373278 5351078 3488334

6 -3483840 5658436 4721423

9 2116027 6156720 2703339

9 1575398 5717444 4767942

9 1888738 4096845 3347596

9 -3695257 6968449 4965990

9 -4669312 5131218 4337536

9 -3151759 5087405 5904246

6 9192116 2082948 -2325915

1 9325259 2364769 -1271262

8 9299769 0684416 -2504464

1 8582150 0270046 -1998467

6 7852466 2660215 -2797103

1 7859429 3735891 -2570426

8 7717544 2418876 -4188837

1 6944677 2908229 -4500553

6 6671537 2010522 -2073480

8 6808157 1057953 -1303677

8 5519558 2556292 -2407419

1 4747159 2076786 -1983178

6 10325946 2758463 -3114415

8 10487789 3955556 -3099488

8 11110618 1914741 -3794219

1 10751646 1017188 -3652445

-----------------------------------------------------------------------------

Type-I Transition State

si-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2593188 cm-1)

Electronic energy=-73638427995

Zero-point correction= 0970946 (HartreeParticle)

Thermal correction to Energy= 1048517

Thermal correction to Enthalpy= 1049461

Thermal correction to Gibbs Free Energy= 0844975

Sum of electronic and zero-point Energies= -7362871854

Sum of electronic and thermal Energies= -7362794283

Sum of electronic and thermal Enthalpies= -7362793339

Sum of electronic and thermal Free Energies= -7362997825

Cartesian Coordinates

S106

6 -2800679 1705723 -1962406

6 -1635670 1013163 -2406652

8 -1095178 0072329 -1746774

8 -1103308 1436994 -3568467

6 -0083840 0642335 -4195919

1 -0006892 1031312 -5211625

1 -0381730 -0407247 -4218971

1 0873406 0749539 -3683483

7 -3500751 1058881 -0896436

6 -4365457 0012957 -1124538

8 -4359017 -0736959 -2082540

8 -5258369 -0050101 -0098697

1 -3739834 1597780 -0075950

6 -3539355 2749118 -2696161

6 -3024062 3483046 -3794226

6 -4839641 3106478 -2256865

6 -3767288 4491801 -4405421

1 -2042547 3252379 -4176840

6 -5571937 4118622 -2870243

1 -5295757 2569035 -1433674

6 -5043878 4824646 -3952646

1 -3336100 5021674 -5251132

1 -6568223 4348806 -2501847

1 -5617432 5610470 -4435348

6 -6246319 -1100909 -0187429

1 -5734933 -2066949 -0183813

1 -6786783 -1008833 -1133773

6 -7168671 -0971395 0996508

6 -6658270 -1061205 2299211

6 -8541318 -0775384 0816471

6 -7506690 -0950917 3398902

1 -5592512 -1210379 2443006

6 -9395618 -0676919 1917558

1 -8944508 -0699268 -0190429

6 -8879011 -0761728 3210459

1 -7094115 -1008778 4401731

1 -10460690 -0527668 1763679

1 -9540588 -0679610 4068348

1 0149169 -0257244 -1757814

6 5781532 -1735881 2801043

6 5693144 -0372019 2431344

6 4922529 0051826 1366037

6 4225630 -0938707 0616046

6 4338855 -2297003 0873935

6 5090368 -2720353 2023300

1 6252657 0360740 3006106

6 3572880 -5198099 -1554244

6 2169689 -5031500 -1663931

6 1503082 -4009403 -1019472

6 2270028 -3132620 -0201857

6 3634447 -3267896 -0012079

6 4329721 -4299156 -0733161

1 1607670 -5725624 -2282817

6 6367397 -5444541 -1423449

6 5744340 -4445039 -0708885

1 7449525 -5531722 -1392872

S107

1 6338305 -3751783 -0125628

6 5613730 -6354178 -2202086

6 4245782 -6227729 -2266810

1 6118163 -7140667 -2755305

1 3655729 -6907742 -2875494

6 5867510 -4433693 3571972

6 5143612 -4074114 2456585

1 5886937 -5472755 3887282

1 4595388 -4828098 1904813

6 6580522 -3463447 4315468

6 6533552 -2142263 3936869

1 7151827 -3763245 5188828

1 7061415 -1383640 4508625

8 1609176 -2080514 0433410

8 3408632 -0512957 -0431903

15 1786628 -0584145 -0204974

8 1236336 -0565015 -1648573

8 1258550 0422160 0764011

1 -0103457 1578848 0547931

6 0044885 -3799810 -1206577

6 -0489148 -3711893 -2496531

6 -0820008 -3680480 -0109578

6 -1853973 -3486033 -2685856

6 -2182304 -3469731 -0307105

6 -2710486 -3359490 -1595975

6 4867747 1498314 1026415

6 4632365 2444792 2032250

6 5130851 1953579 -0274448

6 4669706 3811379 1748968

6 5179651 3320398 -0547459

6 4948394 4259210 0459587

1 4412209 2111642 3040507

1 5308140 1239924 -1070207

1 4983063 5319761 0242261

1 0168014 -3795292 -3355499

1 -0427972 -3756838 0897174

1 -3759276 -3146078 -1755025

6 -3090774 -3304359 0880208

6 -2379871 -3304551 -4085316

9 -1752687 -4131603 -4957282

9 -4290137 -3898265 0682502

9 -2561901 -3823715 2009156

9 -3347485 -1995064 1138517

9 -3699478 -3549418 -4170227

9 -2173405 -2044066 -4536838

6 4350976 4802988 2837900

6 5562548 3792531 -1925102

9 4814044 4388722 4037875

9 4892426 6014265 2587065

9 3018256 4983236 2971434

9 4999887 4985380 -2223307

9 6898271 3942603 -2052106

9 5172582 2914787 -2881041

6 0073264 5431945 -2803951

6 -0785814 4791739 -1914477

6 -0362984 3645025 -1210498

6 0942847 3155153 -1424855

S108

6 1785170 3788971 -2329848

6 1357119 4929463 -3019266

1 -0263548 6319426 -3330821

1 -1786447 5178924 -1755554

1 1302409 2293492 -0874232

1 2778220 3393368 -2504625

1 2029871 5424784 -3712952

6 -1297173 3036097 -0284559

1 -2246186 3540984 -0146680

7 -0967141 2138217 0641448

6 -1764628 1781156 1756197

6 -2647223 2690896 2357074

6 -1622740 0493201 2290798

6 -3402487 2304850 3462915

1 -2727461 3709875 1992619

6 -2369305 0111313 3400490

1 -0931536 -0200779 1827957

6 -3258750 1017337 3977783

1 -4082032 3007695 3930621

1 -2269411 -0890319 3801390

35 -4275008 0496219 5507689

-----------------------------------------------------------------------------

Type-II Transition State

si-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2314139 cm-1)

Electronic energy=-84969971643

Zero-point correction= 1183515 (HartreeParticle)

Thermal correction to Energy= 1284306

Thermal correction to Enthalpy= 1285250

Thermal correction to Gibbs Free Energy= 1029013

Sum of electronic and zero-point Energies= -8495813649

Sum of electronic and thermal Energies= -8495712858

Sum of electronic and thermal Enthalpies= -8495711914

Sum of electronic and thermal Free Energies= -8495968151

Cartesian Coordinates

6 1095266 -2358465 -0721659

6 0299557 -1370893 -1372039

8 -0249292 -0406338 -0753931

8 0115413 -1535097 -2696879

6 -0480282 -0469384 -3450551

1 -0283649 -0713728 -4494834

1 -0017460 0487087 -3195893

1 -1556488 -0414307 -3279339

7 1490052 -2014819 0610284

6 2588996 -1250962 0878380

8 3140807 -0522273 0059104

8 2958230 -1409143 2162841

1 1142652 -2530517 1405677

6 1820282 -3476935 -1347037

6 1715700 -3856473 -2708085

6 2648739 -4289063 -0530694

6 2401867 -4963454 -3207302

S109

1 1104688 -3273792 -3378846

6 3322383 -5396949 -1034606

1 2777511 -4037754 0515829

6 3207332 -5748402 -2381830

1 2299445 -5211771 -4260818

1 3948114 -5985024 -0368337

1 3735020 -6611455 -2777253

6 4084779 -0609746 2629663

1 3822520 0445659 2545636

1 4942151 -0806845 1986071

6 4362173 -1002862 4055656

6 3882561 -0231966 5120991

6 5109750 -2155112 4334810

6 4145763 -0603644 6440613

1 3308542 0665685 4911689

6 5371554 -2530721 5651962

1 5488107 -2756390 3511675

6 4889694 -1753794 6708396

1 3770248 0004797 7258393

1 5954739 -3424655 5855246

1 5096177 -2042667 7735170

1 -1310889 0261094 -1092916

45 6966838 1036413 -2244830

8 7025137 -0783908 -3219639

6 6160276 -1667735 -2916446

8 5233822 -1546458 -2053488

45 5068111 0223114 -1003695

8 5045516 2053039 0003225

6 5916660 2931252 -0306198

8 6818311 2811886 -1193023

8 5657530 1744703 -3671276

6 4410417 1558117 -3502420

8 3865493 0974851 -2512251

8 8199835 0279023 -0763843

6 7670754 -0327269 0217263

8 6422578 -0508855 0401150

6 5855071 4249263 0435285

1 5092712 4881063 -0030914

1 6816583 4760713 0378741

1 5570739 4083261 1476614

6 8606824 -0918663 1248886

1 8125431 -0952209 2227673

1 9532072 -0342383 1293141

1 8854706 -1943753 0952368

6 3480458 2097140 -4567353

1 2971654 2982324 -4175138

1 2718870 1350413 -4804358

1 4040202 2367899 -5462922

6 6256499 -2993567 -3638371

1 6391778 -2819619 -4708695

1 5366653 -3595957 -3454845

1 7140171 -3530435 -3277892

6 -7899219 1717215 1767059

6 -7832018 0540202 0982277

6 -6812090 0319178 0077916

6 -5817069 1327895 -0060198

6 -5885079 2545260 0598312

S110

6 -6916785 2742393 1579281

1 -8613971 -0205914 1092993

6 -4217581 5857161 -0442681

6 -2865343 5509055 -0210355

6 -2489331 4246958 0208219

6 -3524761 3296115 0444319

6 -4869280 3593233 0296982

6 -5243846 4886443 -0206003

1 -2100954 6264155 -0370296

6 -6894117 6495063 -0998018

6 -6585553 5241586 -0517036

1 -7925451 6740438 -1233865

1 -7372876 4510170 -0381091

6 -5881967 7464261 -1194135

6 -4571379 7147112 -0924349

1 -6141602 8450120 -1567830

1 -3781072 7875108 -1087014

6 -7975230 4030289 3356046

6 -6980112 3892576 2413521

1 -7997993 4913478 3987592

1 -6225034 4662897 2312023

6 -8964327 3030946 3514905

6 -8922851 1897915 2736456

1 -9745986 3156612 4258015

1 -9666937 1115308 2858459

8 -3168558 2019148 0874371

8 -4728555 1072781 -0900117

15 -3315176 0740469 -0139097

8 -2262704 0846231 -1265250

8 -3351300 -0510090 0676537

1 -2271150 -1908866 0741172

6 -1053884 3913978 0384104

6 -0119458 4325218 -0575980

6 -0589531 3225870 1512106

6 1236372 4039026 -0421064

6 0767023 2938437 1656936

6 1694979 3325073 0687905

6 -6820748 -0913044 -0753489

6 -6980763 -2170801 -0156327

6 -6783743 -0833710 -2152392

6 -7118670 -3317340 -0939708

6 -6940414 -1981875 -2930323

6 -7108275 -3230683 -2331691

1 -7000621 -2252264 0924753

1 -6668902 0130590 -2634360

1 -7242702 -4118108 -2937663

1 -0455766 4848146 -1463790

1 -1286521 2918936 2281351

1 2743489 3060440 0779904

6 1210031 2148754 2857893

6 2221272 4562636 -1432915

9 2760306 5741371 -1028067

9 2479467 2448270 3223545

9 0419687 2374146 3934209

9 1171049 0815861 2628903

9 3248639 3716286 -1632015

9 1643452 4790031 -2636160

S111

6 -7230039 -4665492 -0275548

6 -6906023 -1857322 -4430842

9 -7847247 -4582574 0923099

9 -7924623 -5540854 -1033765

9 -6012675 -5210089 -0055780

9 -7452784 -2926811 -5043043

9 -7562210 -0758159 -4856103

9 -5631689 -1747456 -4890744

6 -1758688 -5228767 -3131508

6 -1226794 -4899478 -1888076

6 -1727848 -3796627 -1164769

6 -2777356 -3032648 -1718802

6 -3287939 -3358319 -2969471

6 -2782962 -4455319 -3678142

1 -1366355 -6083118 -3674169

1 -0422309 -5493707 -1468529

1 -3196467 -2196940 -1168959

1 -4079861 -2757739 -3400567

1 -3193514 -4704469 -4652304

6 -1128850 -3510000 0121807

1 -0384243 -4211468 0481963

7 -1616628 -2660062 1020544

6 -1201550 -2593853 2376165

6 -0854485 -3748024 3092652

6 -1167159 -1343373 3007674

6 -0450249 -3647030 4422734

1 -0927969 -4727350 2630655

6 -0764722 -1242726 4335331

1 -1436172 -0457260 2446715

6 -0407517 -2395335 5035586

1 -0186451 -4537266 4981700

1 -0708113 -0270568 4810368

35 0135718 -2262361 6858031

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-re-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2105552 cm-1)

Electronic energy=-91044139456

Zero-point correction= 1300067 (HartreeParticle)

Thermal correction to Energy= 1412923

Thermal correction to Enthalpy= 1413867

Thermal correction to Gibbs Free Energy= 1125800

Sum of electronic and zero-point Energies= -9103113879

Sum of electronic and thermal Energies= -9103001023

Sum of electronic and thermal Enthalpies= -9103000078

Sum of electronic and thermal Free Energies= -9103288146

Cartesian Coordinates

6 -0036755 -2199445 -1379707

6 -0650497 -0948254 -1674418

8 -1193964 -0216686 -0788737

8 -0669550 -0586313 -2973536

6 -1068726 0748205 -3316519

S112

1 -0752490 0884082 -4351161

1 -0570052 1477730 -2673709

1 -2150108 0872376 -3240377

7 0185772 -2436942 0013325

6 1316791 -2027375 0659496

8 2102328 -1193589 0224157

8 1433958 -2677811 1835031

1 -0366192 -3107609 0527654

6 0678770 -3084156 -2313580

6 0746805 -2904496 -3717867

6 1317593 -4241225 -1797758

6 1421136 -3812379 -4533882

1 0280299 -2043061 -4168489

6 1981198 -5146115 -2619877

1 1302199 -4425967 -0729822

6 2043506 -4941407 -4000728

1 1455973 -3628405 -5604916

1 2457685 -6015730 -2174746

1 2562240 -5646695 -4643641

6 2559103 -2303895 2679993

1 2448812 -1257110 2968039

1 3479688 -2407400 2104941

6 2550989 -3213695 3879238

6 2047257 -2777488 5110042

6 3050917 -4519024 3775249

6 2043106 -3628502 6216841

1 1664522 -1765186 5199216

6 3044361 -5372540 4877703

1 3446906 -4862880 2822783

6 2540092 -4927436 6102419

1 1651507 -3277031 7167184

1 3436188 -6381690 4784761

1 2537813 -5589976 6963442

1 -2130196 0673180 -0946024

45 6435347 0672450 -0647385

8 6585781 -0662682 -2253660

6 5631180 -1501573 -2464629

8 4586546 -1586111 -1770881

45 4287284 -0319574 -0136089

8 4163979 0985038 1476163

6 5119346 1803651 1675910

8 6170034 1916782 0969410

8 5447896 2005908 -1879419

6 4183903 1910088 -2000917

8 3435383 1067709 -1414549

8 7322292 -0725631 0602277

6 6582429 -1581106 1182199

8 5317789 -1669687 1076511

6 4983441 2750139 2848319

1 4414027 3628125 2527450

1 5967346 3078612 3185452

1 4440966 2266890 3663356

6 7272287 -2610134 2051630

1 8207559 -2209202 2444689

1 7504298 -3489804 1441198

1 6614300 -2923644 2863873

6 3503102 2903375 -2917395

S113

1 2945549 3619776 -2307662

1 2788015 2382331 -3558676

1 4238293 3436232 -3520890

6 5796799 -2446646 -3631302

1 5979959 -1873629 -4545018

1 4905243 -3062495 -3747702

1 6670240 -3084315 -3461610

6 -8874290 1976578 1626432

6 -8813817 1128894 0493176

6 -7703953 1082256 -0326299

6 -6606215 1930244 -0010007

6 -6640777 2849994 1025914

6 -7776709 2853299 1906684

1 -9670331 0501079 0263436

6 -4492892 6022808 1422164

6 -3235760 5413521 1649663

6 -3062427 4042922 1615624

6 -4216667 3239142 1384102

6 -5485263 3770735 1220667

6 -5640109 5199029 1184023

1 -2380508 6051217 1854245

6 -6971534 7213864 0859224

6 -6873964 5839973 0884457

1 -7923140 7680066 0621430

1 -7745507 5235696 0663771

6 -5844630 8024501 1133726

6 -4631162 7437655 1405781

1 -5938790 9106073 1116603

1 -3752873 8047397 1600325

6 -8942449 3610457 3907879

6 -7841934 3653903 3080594

1 -8965738 4225105 4802910

1 -7006278 4296385 3330519

6 -10040007 2769086 3608376

6 -10002118 1967809 2491315

1 -10902998 2750480 4267065

1 -10830939 1305013 2257397

8 -4064938 1853758 1352864

8 -5446328 1822689 -0783350

15 -4189412 1051336 -0069982

8 -2986661 1407766 -0972386

8 -4450970 -0391186 0216061

1 -3532208 -1846666 -0185528

6 -1711674 3456209 1799050

6 -0609132 4033295 1154851

6 -1491384 2353076 2634528

6 0672749 3512085 1328206

6 -0208130 1833039 2795884

6 0887218 2394588 2136398

6 -7705502 0198072 -1522250

6 -7970623 -1170935 -1391121

6 -7544165 0731992 -2807747

6 -8083522 -1983837 -2520435

6 -7678431 -0082139 -3933288

6 -7946346 -1444879 -3798939

1 -8089348 -1601109 -0402714

1 -7348218 1791541 -2930279

S114

1 -8058320 -2072633 -4674034

1 -0755695 4877764 0491125

1 -2321289 1902278 3163404

1 1878095 1962453 2230354

6 -0024282 0610158 3652217

6 1842009 4207870 0683739

9 2387313 5128454 1519288

9 1192834 0585412 4246929

9 -0952442 0531669 4634854

9 -0131966 -0529913 2932220

9 2828090 3352493 0354129

9 1483223 4867942 -0442904

6 -8303489 -3464025 -2344293

6 -7508090 0529880 -5298627

9 -9113868 -3724779 -1295119

9 -8858118 -4025016 -3439531

9 -7138985 -4110611 -2111720

9 -8004034 -0255396 -6275549

9 -8115468 1731221 -5386080

9 -6196400 0740038 -5586996

6 -2757703 -3530273 -4967567

6 -2388092 -3764086 -3646462

6 -2906982 -2964694 -2606038

6 -3808946 -1926101 -2922760

6 -4155987 -1688661 -4247428

6 -3634807 -2488583 -5271649

1 -2353736 -4156004 -5757220

1 -1694713 -4564185 -3411068

1 -4243608 -1317372 -2136986

1 -4833679 -0878919 -4489979

1 -3918290 -2298335 -6302688

6 -2478784 -3261254 -1255644

1 -1859106 -4140793 -1117988

7 -3001477 -2734924 -0153547

6 -2781648 -3231803 1158640

6 -2686053 -4607363 1411510

6 -2684915 -2317591 2216017

6 -2467478 -5062604 2710548

1 -2813015 -5325407 0607619

6 -2467925 -2772023 3512613

1 -2756819 -1257256 2009762

6 -2359002 -4142186 3752598

1 -2398516 -6125334 2911664

1 -2361224 -2061040 4323127

35 -2069010 -4768060 5529140

6 11129765 2652925 -1327485

1 10522311 3530025 -1593021

8 10960222 2300667 0031974

1 10023049 2082696 0160859

6 10769361 1524313 -2300075

1 10882088 1919784 -3320154

8 11636929 0427184 -2065052

1 11471998 -0231520 -2752770

6 9323545 1061536 -2108726

8 8590842 1520158 -1231551

8 8989882 0106370 -2954055

1 8068184 -0244335 -2769066

S115

6 12599877 3046109 -1544192

8 13007587 3426671 -2615738

8 13369320 2945694 -0453877

1 12800883 2602793 0262869

Optimized Cartesian Coordinates of Different Stationary Points obtained at

SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory --------------------------------------------------------------------------

1 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-6076894789

Zero-point correction= 0158461 (HartreeParticle)

Thermal correction to Energy= 0170114

Thermal correction to Enthalpy= 0171058

Thermal correction to Gibbs Free Energy= 0119751

Sum of electronic and zero-point Energies= -607531018

Sum of electronic and thermal Energies= -607519365

Sum of electronic and thermal Enthalpies= -607518421

Sum of electronic and thermal Free Energies= -607569728

Cartesian Coordinates

6 -0500481 0398522 -0025634

6 -1622374 -0552430 0019874

8 -1514461 -1764901 0055753

8 -2812317 0091897 0018189

7 -0849351 1667855 -0069895

7 -1125795 2770759 -0110500

6 0943497 0078310 -0007941

6 1393033 -1251534 -0103374

6 1901021 1105374 0101099

6 2758849 -1533107 -0089560

1 0670901 -2052761 -0182244

6 3261995 0811779 0111077

1 1588291 2142655 0181230

6 3701576 -0510159 0016462

1 3083605 -2567337 -0164227

1 3980199 1622493 0195908

1 4763375 -0737980 0025134

6 -3975008 -0754376 0051024

1 -3989576 -1358859 0961544

1 -4828109 -0075627 0036327

1 -4001095 -1413122 -0820615

--------------------------------------------------------------------------

2 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-515509185

Zero-point correction= 0161127 (HartreeParticle)

Thermal correction to Energy= 0171089

Thermal correction to Enthalpy= 0172034

S116

Thermal correction to Gibbs Free Energy= 0124321

Sum of electronic and zero-point Energies= -515348058

Sum of electronic and thermal Energies= -515338096

Sum of electronic and thermal Enthalpies= -515337151

Sum of electronic and thermal Free Energies= -515384864

Cartesian Coordinates

6 2785718 0020362 -0044737

8 3258884 -0839799 0677405

7 3499042 0987140 -0690328

1 4497887 0860220 -0738267

1 3055598 1533548 -1413053

8 1458533 0172522 -0294713

6 0593441 -0761946 0389081

1 0764554 -1769637 -0002165

1 0860158 -0771794 1451271

6 -0835670 -0332239 0180060

6 -1247569 0964941 0518520

6 -1780313 -1233180 -0322944

6 -2576630 1351021 0353243

1 -0519834 1672882 0905450

6 -3114998 -0850996 -0480703

1 -1470298 -2239269 -0594570

6 -3515445 0442310 -0144634

1 -2882587 2359700 0617059

1 -3837344 -1561827 -0872226

1 -4551970 0742775 -0270052

--------------------------------------------------------------------------

3 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-31275766493

Zero-point correction= 0193118 (HartreeParticle)

Thermal correction to Energy= 0205585

Thermal correction to Enthalpy= 0206529

Thermal correction to Gibbs Free Energy= 0151399

Sum of electronic and zero-point Energies= -3127383531

Sum of electronic and thermal Energies= -3127371065

Sum of electronic and thermal Enthalpies= -3127370121

Sum of electronic and thermal Free Energies= -3127425251

Cartesian Coordinates

6 -5765885 -1147995 -0366222

6 -4379032 -1273975 -0438014

6 -3546659 -0198467 -0088088

6 -4128210 1010309 0336068

6 -5511505 1133599 0406004

6 -6333749 0055526 0055948

1 -6401443 -1985572 -0638591

1 -3933287 -2209559 -0767060

1 -3477293 1836085 0604456

S117

1 -5955052 2069137 0734683

1 -7413938 0155869 0113050

6 -2091197 -0363344 -0171164

1 -1743722 -1353081 -0501418

7 -1270844 0582556 0106922

6 0113666 0351828 0077351

6 0712170 -0840064 0524730

6 0941398 1395452 -0371475

6 2096977 -0994831 0496328

1 0096270 -1637088 0929691

6 2323760 1242629 -0419694

1 0479824 2323253 -0694530

6 2891220 0044202 0014955

1 2551139 -1912219 0853966

1 2952177 2048711 -0781751

35 4794386 -0168647 -0026894

--------------------------------------------------------------------------

[Rh2(OAc)4] --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-11353681402

Zero-point correction= 0211337 (HartreeParticle)

Thermal correction to Energy= 0232395

Thermal correction to Enthalpy= 0233339

Thermal correction to Gibbs Free Energy= 0161258

Sum of electronic and zero-point Energies= -1135156804

Sum of electronic and thermal Energies= -1135135746

Sum of electronic and thermal Enthalpies= -1135134801

Sum of electronic and thermal Free Energies= -1135206882

Cartesian Coordinates

45 0002362 -0003583 1190141

45 0003548 -0002368 -1189636

8 -1437572 1460666 -1131699

6 -1856357 1867612 0000996

8 -1445566 1452189 1133307

6 -2951169 2903960 -0001737

1 -3916528 2397556 -0114752

1 -2959531 3458206 0937942

1 -2828253 3584797 -0846379

8 1444014 -1464964 -1131677

6 1861832 -1872893 0001047

8 1449980 -1458595 1133416

6 2956681 -2909054 -0001801

1 2966656 -3461817 0938710

1 2832121 -3591343 -0845047

1 3921698 -2402625 -0117531

8 1466213 1438510 -1130263

6 1872898 1856428 0002841

8 1457917 1444099 1134792

6 2908598 2951782 0000963

1 3461707 2960974 0941291

S118

1 3590532 2828769 -0842801

1 2401586 3916669 -0113250

8 -1450958 -1453947 1130448

6 -1868060 -1861342 -0002727

8 -1456360 -1445583 -1134589

6 -2961662 -2898952 -0000750

1 -2972135 -3449551 -0942519

1 -2834194 -3583144 0840551

1 -3927513 -2394927 0118155

--------------------------------------------------------------------------

(R)-PPA --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-32225798445

Zero-point correction= 0463833 (HartreeParticle)

Thermal correction to Energy= 0506646

Thermal correction to Enthalpy= 0507591

Thermal correction to Gibbs Free Energy= 0383915

Sum of electronic and zero-point Energies= -3222116012

Sum of electronic and thermal Energies= -3222073198

Sum of electronic and thermal Enthalpies= -3222072254

Sum of electronic and thermal Free Energies= -3222195929

Cartesian Coordinates

6 2198627 3452680 -1404470

6 3141225 2432234 -1129279

6 2808094 1298450 -0413653

6 1473954 1206591 0076958

6 0523969 2201190 -0083122

6 0863290 3340794 -0895534

1 4156053 2551781 -1497019

6 -2714863 2921395 1879895

6 -3488930 1814636 1452463

6 -2957378 0803537 0675990

6 -1599156 0937281 0267495

6 -0825497 2054515 0541008

6 -1359538 3049655 1433142

1 -4521556 1743731 1781817

6 -1144415 5064018 2787068

6 -0592188 4141123 1925859

1 -0535220 5883268 3157699

1 0445536 4238672 1630624

6 -2493097 4952402 3199967

6 -3259079 3899593 2756680

1 -2914817 5691398 3874684

1 -4291178 3791062 3078648

6 0299242 5418563 -2037908

6 -0074365 4347776 -1255223

1 -0438014 6169849 -2305335

1 -1100631 4264902 -0919451

6 1629101 5547139 -2502843

6 2556474 4579835 -2194226

S119

1 1909019 6401120 -3112351

1 3576950 4654048 -2560221

8 -1057617 -0079177 -0528304

8 1122691 0050236 0780165

15 0102714 -1016516 0106324

8 -0282808 -2065371 1070660

8 0770495 -1514820 -1262203

1 1049141 -2441922 -1192998

6 -3820463 -0330839 0238935

6 -3475038 -1670154 0468429

6 -5040752 -0050940 -0392383

6 -4332212 -2696163 0065659

6 -5891726 -1084146 -0788584

6 -5542752 -2415387 -0567256

6 3819396 0231735 -0183330

6 4649457 -0175663 -1238261

6 4007394 -0352528 1079392

6 5647845 -1128748 -1032615

6 5006436 -1305895 1275543

6 5833806 -1703105 0224185

1 4511304 0250815 -2225392

1 3388160 -0051126 1914888

1 6615898 -2436285 0384758

1 -2547928 -1917546 0974454

1 -5322725 0979093 -0583813

1 -6204510 -3216234 -0872750

6 -7166996 -0741775 -1510889

6 -3906823 -4123908 0289858

9 -3390397 -4306299 1523888

9 -8053951 -1759312 -1493248

9 -7776434 0336281 -0965204

9 -6939285 -0438276 -2810702

9 -4935178 -4989454 0149606

9 -2951193 -4500957 -0592285

6 6496235 -1586099 -2189609

6 5170863 -1952319 2626533

9 6607450 -0634596 -3142370

9 7746257 -1914904 -1796905

9 5974857 -2682193 -2789745

9 6464900 -2245513 2885584

9 4727142 -1160811 3625776

9 4483709 -3115152 2707724

-----------------------------------------------------------------------------

N2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-1095151359

Zero-point correction= 0005606(HartreeParticle)

Thermal correction to Energy= 0007967

Thermal correction to Enthalpy= 0008911

Thermal correction to Gibbs Free Energy= -0012843

Sum of electronic and zero-point Energies= -109509530

Sum of electronic and thermal Energies= -109507169

S120

Sum of electronic and thermal Enthalpies= -109506225

Sum of electronic and thermal Free Energies= -109527978

Cartesian Coordinates

7 0000000 0000000 0552487

7 0000000 0000000 -0552487

-----------------------------------------------------------------------------

4 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-17430592784

Zero-point correction= 0370258 (HartreeParticle)

Thermal correction to Energy= 0405169

Thermal correction to Enthalpy= 0406113

Thermal correction to Gibbs Free Energy= 0300726

Sum of electronic and zero-point Energies= -1742689020

Sum of electronic and thermal Energies= -1742654109

Sum of electronic and thermal Enthalpies= -1742653165

Sum of electronic and thermal Free Energies= -1742758552

Cartesian Coordinates

6 2289891 0934775 1934022

8 1023181 0962573 1788063

45 0184925 0075983 0135811

8 0475267 1803255 -0950769

6 1578004 1973318 -1566966

8 2555011 1159095 -1580770

45 2396905 -0591548 -0521354

8 2138191 -2310964 0571720

6 1043775 -2492455 1190352

8 0052326 -1688512 1193496

8 -0511883 -0855536 -1559365

6 0312910 -1441445 -2333258

8 1572829 -1513698 -2160628

8 3112986 0364008 1149641

6 -2227126 0722575 0944410

6 -2106115 2189631 0686688

8 -1711790 2988314 1514854

8 -2474221 2509151 -0562506

6 -2313485 3897568 -0909977

1 -2635117 3973939 -1948722

1 -2936700 4530021 -0272483

1 -1268338 4194254 -0810112

7 -1907773 0462422 2227506

7 -1603049 0213816 3283215

6 -3227005 -0231185 0359366

6 -4297986 0216634 -0430994

6 -3133524 -1601912 0656525

6 -5239736 -0690278 -0917595

S121

1 -4394673 1267076 -0670489

6 -4087939 -2497672 0179569

1 -2297953 -1969110 1242164

6 -5145809 -2048370 -0612748

1 -6058558 -0324106 -1530594

1 -3996669 -3552539 0422924

1 -5886636 -2748188 -0988324

6 2853621 1667250 3125672

1 2233967 1487184 4007132

1 3883702 1363133 3315305

1 2833301 2743467 2921037

6 -0251457 -2075884 -3580523

1 -0269229 -1325747 -4379545

1 0376363 -2907202 -3905997

1 -1275157 -2412539 -3407719

6 1735281 3262749 -2335882

1 0866547 3419591 -2980796

1 1781126 4099087 -1630470

1 2646601 3248312 -2934439

6 0920376 -3750631 2013063

1 1423867 -4579131 1510508

1 1415782 -3592683 2977735

1 -0126061 -3997566 2197049

--------------------------------------------------------------------------

(4-5)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4091764 cm-1)

Hartree-Fock electronic energy HF=-17430425486

Zero-point correction= 0368013 (HartreeParticle)

Thermal correction to Energy= 0402712

Thermal correction to Enthalpy= 0403656

Thermal correction to Gibbs Free Energy= 0300358

Sum of electronic and zero-point Energies= -1742674536

Sum of electronic and thermal Energies= -1742639837

Sum of electronic and thermal Enthalpies= -1742638893

Sum of electronic and thermal Free Energies= -1742742191

Cartesian Coordinates

6 2096912 0963890 2061139

8 0838648 0915312 1842981

45 0134545 0051480 0112362

8 0421159 1831548 -0899106

6 1547973 2072772 -1448418

8 2561945 1310289 -1440948

45 2456593 -0472496 -0427186

8 2223782 -2228064 0628765

6 1108210 -2487857 1168279

8 0059727 -1755106 1112869

8 -0364652 -0869065 -1671191

6 0549651 -1383090 -2398569

8 1791482 -1399297 -2137502

S122

8 3000691 0491492 1307301

6 -1948686 0521912 0558808

6 -2147212 2012879 0491607

8 -1977081 2802790 1399393

8 -2476916 2354460 -0763765

6 -2479703 3767339 -1040001

1 -2700606 3855852 -2103758

1 -3248199 4273988 -0450246

1 -1503317 4200654 -0815912

7 -1901164 0353117 2314163

7 -1608185 -0095737 3285395

6 -3093974 -0344948 0173832

6 -2885689 -1703065 -0131571

6 -4409623 0164420 0128710

6 -3957565 -2517776 -0491077

1 -1883238 -2105186 -0084978

6 -5476037 -0651155 -0233987

1 -4597641 1203641 0379377

6 -5251009 -1995329 -0546409

1 -3782378 -3562702 -0729527

1 -6481706 -0243025 -0267797

1 -6084067 -2632931 -0828860

6 2527851 1662445 3328147

1 1944470 1291529 4175206

1 3592221 1511001 3510428

1 2324689 2734584 3235384

6 0106375 -1998671 -3704576

1 0080236 -1216139 -4471716

1 0811678 -2767637 -4024262

1 -0898763 -2414499 -3612255

6 1677279 3400974 -2156649

1 0829086 3550507 -2829968

1 1659092 4206363 -1414537

1 2611892 3451428 -2716152

6 0996438 -3758136 1976471

1 1817426 -4436654 1741734

1 1039894 -3505863 3041966

1 0036037 -4245347 1791218

--------------------------------------------------------------------------

5

--------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-16335570887

Zero-point correction= 0361019 (HartreeParticle)

Thermal correction to Energy= 0393502

Thermal correction to Enthalpy= 0394446

Thermal correction to Gibbs Free Energy= 0295607

Sum of electronic and zero-point Energies= -1633196070

Sum of electronic and thermal Energies= -1633163586

Sum of electronic and thermal Enthalpies= -1633162642

Sum of electronic and thermal Free Energies= -1633261481

S123

Cartesian Coordinates

6 1723786 0978877 2247477

8 0511296 0979907 1844001

45 0006499 0067010 0071676

8 0455255 1813438 -0931734

6 1657679 2046850 -1298869

8 2654180 1283776 -1127831

45 2388628 -0501147 -0142432

8 1985539 -2252318 0865465

6 0807175 -2475046 1271024

8 -0209260 -1717644 1089327

8 -0258326 -0922069 -1722958

6 0744212 -1438204 -2329793

8 1945271 -1420698 -1931835

8 2709313 0450183 1650432

6 -1945913 0556248 0199771

6 -2208605 2004741 0407810

8 -2241761 2516920 1511333

8 -2375761 2661804 -0749052

6 -2464544 4097180 -0647003

1 -2518733 4459515 -1673528

1 -3360346 4393685 -0094845

1 -1580593 4500083 -0147491

6 -3093770 -0300387 0130257

6 -2955430 -1671849 -0217970

6 -4404057 0196708 0389847

6 -4070897 -2493368 -0308637

1 -1968343 -2057633 -0427134

6 -5508673 -0636168 0316513

1 -4537557 1235652 0672441

6 -5344010 -1981708 -0037892

1 -3954350 -3536213 -0586978

1 -6499294 -0246091 0528432

1 -6212467 -2631149 -0103368

6 1981260 1673027 3563624

1 1424627 1165905 4357982

1 3045571 1668167 3800781

1 1614133 2702263 3515145

6 0441736 -2114177 -3645995

1 0101777 -1364927 -4368322

1 1328071 -2616600 -4034221

1 -0370404 -2835353 -3516912

6 1899110 3374236 -1977817

1 1093646 3591398 -2683370

1 1902504 4165485 -1219789

1 2861859 3373183 -2490356

6 0564576 -3731147 2073685

1 1370662 -4448886 1916328

1 0528862 -3469439 3137180

1 -0398108 -4174164 1808673

S124

--------------------------------------------------------------------------

(5-6)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1733880 cm-1)

Hartree-Fock electronic energy HF=-2149069992

Zero-point correction= 0523919 (HartreeParticle)

Thermal correction to Energy= 0566906

Thermal correction to Enthalpy= 0567850

Thermal correction to Gibbs Free Energy= 0443738

Sum of electronic and zero-point Energies= -2148546073

Sum of electronic and thermal Energies= -2148503086

Sum of electronic and thermal Enthalpies= -2148502142

Sum of electronic and thermal Free Energies= -2148626254

Cartesian Coordinates

6 -0698123 0266225 -0549321

6 -1338170 -1027025 -0958484

8 -1756253 -1905260 -0220649

45 1315177 -0035992 -0077914

8 1947862 1347353 -1470839

6 3197099 1571451 -1624279

8 4139311 1027423 -0974010

45 3686225 -0387383 0450657

8 3093640 -1793272 1835634

6 1859220 -2021153 2000720

8 0899275 -1444462 1381053

8 1525971 -1537396 -1478599

6 2657879 -2111767 -1628756

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8 1300206 1392891 1423755

6 2383707 1650441 2065749

8 3503783 1099642 1873216

8 -1288696 -1145739 -2297371

6 -1605974 -2447596 -2825807

1 -1426858 -2376536 -3898773

1 -2652147 -2698338 -2632232

1 -0960557 -3208108 -2382058

7 -1461563 0197488 1564897

6 -2655326 0867370 1769885

8 -2740996 2018783 2148023

8 -3693613 0077548 1429204

1 -1476538 -0819570 1524628

1 -0643514 0630561 1982094

6 -1303208 1511264 -1000079

6 -2558721 1535415 -1659393

6 -0648300 2744269 -0770659

6 -3111624 2732290 -2098060

1 -3091517 0608825 -1841559

6 -1210897 3939519 -1204255

1 0297643 2743764 -0247383

S125

6 -2438026 3937235 -1872355

1 -4068058 2729592 -2612237

1 -0693600 4876511 -1020916

1 -2872265 4872598 -2214284

6 -4998058 0680578 1493815

1 -5261723 0851685 2543881

1 -4960966 1660418 1005270

6 -6000727 -0230228 0823187

6 -5618477 -1361423 0094085

6 -7362126 0090591 0921222

6 -6585661 -2154905 -0529659

1 -4568746 -1624233 0022449

6 -8324322 -0700552 0295465

1 -7669857 0965255 1490289

6 -7938297 -1828362 -0434141

1 -6276575 -3033275 -1089829

1 -9375488 -0438986 0380037

1 -8687050 -2447628 -0919992

6 1464613 -3085787 2996520

1 0602174 -2758363 3582418

1 1169156 -3989313 2451698

1 2299770 -3326812 3655303

6 2709720 -3224929 -2648791

1 2191614 -4103232 -2248212

1 2193291 -2922285 -3563105

1 3742792 -3494698 -2871119

6 3577735 2552832 -2707381

1 4505234 3065745 -2445875

1 3744899 2000765 -3639381

1 2776341 3273755 -2877711

6 2278502 2692061 3153368

1 1716227 3557771 2794264

1 1727938 2271785 4002326

1 3269608 2997889 3489849

--------------------------------------------------------------------------

6

--------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-21490884312

Zero-point correction= 0526514 (HartreeParticle)

Thermal correction to Energy= 0569365

Thermal correction to Enthalpy= 0570310

Thermal correction to Gibbs Free Energy= 0446159

Sum of electronic and zero-point Energies= -2148561917

Sum of electronic and thermal Energies= -2148519066

Sum of electronic and thermal Enthalpies= -2148518122

Sum of electronic and thermal Free Energies= -2148642272

Cartesian Coordinates

6 -1016297 0292325 -0122605

S126

6 -1551843 -0942773 -0742823

8 -1824735 -1945414 -0080645

45 1245297 -0085833 -0068312

8 1732912 1440619 -1358475

6 2958260 1726967 -1560142

8 3960926 1150362 -1032157

45 3639478 -0417040 0261399

8 3159978 -1969979 1541790

6 1946381 -2235828 1781820

8 0935161 -1629444 1282219

8 1368243 -1415233 -1636668

6 2496955 -1938072 -1922475

8 3598558 -1717158 -1330800

8 1277617 1182934 1576652

6 2393686 1402598 2176921

8 3508439 0909027 1850417

8 -1655235 -0907599 -2077536

6 -2031282 -2142414 -2710280

1 -2006884 -1938366 -3781255

1 -3038894 -2440860 -2408851

1 -1324533 -2935374 -2458488

7 -1266744 0119475 1358956

6 -2579105 0471300 1981686

8 -2618924 0877633 3113514

8 -3560963 0216029 1150562

1 -1137491 -0906109 1483488

1 -0521174 0595631 1894670

6 -1311075 1670450 -0607612

6 -1427940 1971230 -1980876

6 -1426907 2747012 0296608

6 -1681033 3270057 -2413872

1 -1314571 1181775 -2709595

6 -1681281 4046954 -0143113

1 -1296639 2598893 1363035

6 -1817687 4319789 -1502416

1 -1770424 3461529 -3480062

1 -1767935 4845557 0588863

1 -2018025 5330350 -1846451

6 -4919168 0405836 1665213

1 -4946902 -0010869 2676793

1 -5108048 1480372 1728605

6 -5882677 -0281982 0737180

6 -5601108 -1549393 0208746

6 -7106146 0329621 0443779

6 -6536824 -2191402 -0602027

1 -4644195 -2020045 0413533

6 -8046543 -0321173 -0357198

1 -7325238 1317184 0841740

6 -7763078 -1582429 -0882268

1 -6309036 -3170807 -1013073

1 -8993594 0162802 -0577497

1 -8490900 -2086845 -1511356

S127

6 1644620 -3376849 2724004

1 0935838 -3052207 3491128

1 1170897 -4190134 2164238

1 2557787 -3744103 3193207

6 2504955 -2927392 -3064955

1 1965331 -3831220 -2762066

1 1983228 -2505673 -3928249

1 3525971 -3195129 -3338980

6 3242528 2843460 -2537428

1 3556125 2409278 -3493425

1 2350407 3449026 -2700983

1 4063157 3464651 -2170842

6 2347178 2355714 3345858

1 2178991 3371354 2971218

1 1511521 2105635 4005180

1 3284354 2330812 3902511

--------------------------------------------------------------------------

(6-7)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-11137489 cm-1)

Hartree-Fock electronic energy HF=-21490837804

Zero-point correction= 0522661 (HartreeParticle)

Thermal correction to Energy= 0565138

Thermal correction to Enthalpy= 0566082

Thermal correction to Gibbs Free Energy= 0441341

Sum of electronic and zero-point Energies= -2148561119

Sum of electronic and thermal Energies= -2148518643

Sum of electronic and thermal Enthalpies= -2148517698

Sum of electronic and thermal Free Energies= -2148642439

Cartesian Coordinates

6 -0343880 1619499 -0632070

6 0225825 2092355 -1884767

8 -0147280 1502515 -2943671

45 1223478 -0034128 -0084666

8 2893557 0851119 -0905709

6 4018798 0254637 -0819756

8 4232727 -0867308 -0264756

45 2654968 -1891194 0567394

8 0974935 -2801277 1359761

6 -0150797 -2232925 1267314

8 -0365661 -1087291 0730308

8 0855962 -1057894 -1842655

6 1444195 -2172219 -2054556

8 2249029 -2751755 -1264316

8 1690557 0825902 1729447

6 2454040 0208930 2541043

8 2982063 -0933227 2353189

8 1124366 3054009 -1899393

6 1770961 3323206 -3162699

S128

1 2468504 4134779 -2957955

1 1036212 3632110 -3909204

1 2307032 2437571 -3506980

7 -1463308 0744678 -1117419

6 -2792740 1315491 -1183792

8 -3011636 2443298 -1545911

8 -3684503 0384694 -0846350

1 -0993673 0779843 -2260913

1 -1462030 -0177118 -0668483

6 -0619047 2453853 0565089

6 0003618 3696168 0789305

6 -1511860 1982233 1547852

6 -0269269 4433743 1940321

1 0704604 4086821 0063648

6 -1786188 2727365 2693085

1 -1978237 1009382 1431811

6 -1167230 3961117 2898896

1 0224534 5391408 2083651

1 -2482020 2334939 3430112

1 -1378568 4542597 3791747

6 -1345614 -2932737 1867611

1 -1180781 -4010745 1900396

1 -2252264 -2702429 1304187

1 -1485011 -2573720 2893850

6 2788274 0915766 3833716

1 2024584 1655688 4077632

1 3747477 1432834 3715052

1 2895326 0192931 4645334

6 1137323 -2849423 -3369951

1 0068646 -3081551 -3420429

1 1714731 -3767970 -3478317

1 1362378 -2168648 -4196224

6 5196499 0942998 -1469389

1 6136002 0555351 -1072962

1 5137087 2022844 -1316383

1 5168750 0752643 -2548469

6 -5090243 0799721 -0943368

1 -5300671 1016366 -1993859

1 -5206044 1721343 -0368872

6 -5945257 -0313266 -0410694

6 -6416500 -1318797 -1264558

6 -6273967 -0362969 0950452

6 -7204544 -2356915 -0766920

1 -6167937 -1284634 -2322375

6 -7061742 -1400168 1449909

1 -5914509 0416621 1617421

6 -7528005 -2398426 0591228

1 -7568838 -3129439 -1437931

1 -7315488 -1426979 2505685

1 -8145540 -3203766 0978656

--------------------------------------------------------------------------

S129

(6-9)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1(-429039 cm-1)

Hartree-Fock electronic energy HF=-2149047189

Zero-point correction= 0525293 (HartreeParticle)

Thermal correction to Energy= 0567831

Thermal correction to Enthalpy= 0568775

Thermal correction to Gibbs Free Energy= 0444648

Sum of electronic and zero-point Energies= -2148521896

Sum of electronic and thermal Energies= -2148479358

Sum of electronic and thermal Enthalpies= -2148478414

Sum of electronic and thermal Free Energies= -2148602541

Cartesian Coordinates

7 2456318 0861501 1383715

6 2809063 -0105219 0279714

8 4126315 -0248443 0299216

6 1275865 1744518 1217362

6 0451288 1761860 2383970

8 0821948 0734661 3272761

6 0013563 0614097 4447356

8 1997102 -0625938 -0420598

8 -0458067 2530677 2670199

8 -2403611 1647114 -0219703

6 -3576532 1638950 -0710659

8 -4229486 0600333 -1060253

45 -3352285 -1234925 -0812955

8 -2395957 -3029741 -0531916

6 -1229806 -3024985 -0018213

8 -0578579 -1993750 0342611

45 -1423622 -0133256 0077606

8 -2276129 -0318772 1946765

6 -3417744 -0871734 2053005

8 -4106211 -1346715 1092598

8 -0708772 -0016723 -1846405

6 -1401860 -0490836 -2800050

8 -2527834 -1078380 -2681808

1 2219114 0307695 2231103

1 0443347 -0209728 5021111

1 -1019089 0387001 4176046

1 0042625 1534347 5037608

6 1419925 2825844 0257069

6 0410689 3810485 0103987

6 2567638 2953539 -0561023

6 0556096 4848204 -0808590

1 -0477486 3738112 0717177

6 2700278 3999300 -1476194

1 3386244 2241507 -0494292

6 1698491 4957833 -1610623

1 -0237972 5586032 -0896186

S130

1 3600168 4059361 -2083591

1 1801009 5770707 -2323606

1 3320166 1380358 1603182

6 4678505 -1177085 -0711156

1 4155471 -2129045 -0600388

1 4447468 -0756745 -1692721

6 6152712 -1301631 -0471028

6 6650877 -2315365 0357864

6 7046299 -0399766 -1063849

6 8021631 -2426408 0591115

1 5962987 -3021161 0816688

6 8417050 -0509185 -0830477

1 6666658 0386740 -1711038

6 8905739 -1522813 -0002721

1 8399318 -3218261 1231311

1 9103085 0191773 -1296820

1 9973561 -1610712 0175870

6 -3999703 -0977472 3442170

1 -3357530 -1614172 4059251

1 -4027188 0013010 3905213

1 -5005022 -1398755 3410761

6 -0546751 -4361823 0145847

1 0144632 -4511690 -0691080

1 0035351 -4380843 1069925

1 -1278204 -5171242 0142647

6 -4266201 2972258 -0859510

1 -4734092 3236001 0095827

1 -3538551 3748878 -1102736

1 -5043281 2922476 -1623962

6 -0861243 -0313668 -4197490

1 -1175258 0666516 -4573998

1 0230079 -0337040 -4189208

1 -1257000 -1081470 -4864389

--------------------------------------------------------------------------

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8506821 cm-1)

Hartree-Fock electronic energy HF=-53716994532

Zero-point correction= 0986962(HartreeParticle)

Thermal correction to Energy= 1073071

Thermal correction to Enthalpy= 1074016

Thermal correction to Gibbs Free Energy= 0853764

Sum of electronic and zero-point Energies= -5370712491

Sum of electronic and thermal Energies= -5370626382

Sum of electronic and thermal Enthalpies= -5370625438

Sum of electronic and thermal Free Energies= -5370845689

Cartesian Coordinates

6 0470461 -1977787 -0347376

6 0911142 -2508993 0903067

8 1105729 -1795553 1973424

S131

8 1204680 -3784427 0995406

6 1795512 -4280529 2223437

1 2086462 -5305666 1997914

1 1051583 -4264485 3021910

1 2662177 -3684696 2509527

7 -0507883 -0924903 -0187458

6 -1688949 -1021296 0487226

8 -2509211 -0094004 0507268

8 -1812103 -2174283 1149950

1 -0446644 -0103120 -0775892

6 0293193 -2892671 -1527575

6 1358256 -3695014 -1974501

6 -0905728 -2919574 -2256388

6 1220496 -4515533 -3091622

1 2305612 -3678330 -1445752

6 -1040529 -3737331 -3380317

1 -1740680 -2297825 -1952898

6 0017671 -4542256 -3801931

1 2062412 -5121923 -3411767

1 -1979798 -3740299 -3926994

1 -0088272 -5175311 -4678393

6 -2974676 -2345566 2021201

1 -3753511 -2818889 1422150

1 -3324864 -1360431 2328669

6 -2566467 -3195979 3192905

6 -1997051 -2607584 4330842

6 -2741691 -4585346 3162101

6 -1610940 -3393051 5417295

1 -1860283 -1529626 4363990

6 -2357354 -5373933 4248126

1 -3184321 -5048904 2283966

6 -1791111 -4778472 5377538

1 -1175499 -2925044 6295703

1 -2503410 -6449988 4214625

1 -1496699 -5390154 6225910

1 1280462 -0802823 1774385

45 -6871811 0151971 -1252402

8 -6007998 0627215 -3051757

6 -4736321 0652268 -3132440

8 -3927427 0419767 -2177877

45 -4672306 0016474 -0308374

8 -5553112 -0394018 1510021

6 -6823334 -0470620 1576904

8 -7628739 -0320033 0603634

8 -6719868 -1846683 -1718024

6 -5672703 -2483839 -1384224

8 -4662165 -1989687 -0781645

8 -6913891 2142435 -0753900

6 -5886723 2656311 -0208014

8 -4818040 2031995 0099807

6 -7428721 -0730128 2935118

1 -7732445 0227282 3373623

1 -6703266 -1200927 3600173

1 -8320973 -1352556 2839835

S132

6 -5917154 4138868 0073154

1 -5356709 4367659 0981502

1 -6945569 4493084 0159186

1 -5439437 4663991 -0762196

6 -5633350 -3960357 -1695348

1 -6140064 -4505302 -0890427

1 -4603355 -4315190 -1758646

1 -6165916 -4166992 -2625932

6 -4140919 0966910 -4483326

1 -4637549 1841138 -4912574

1 -4318238 0123635 -5159416

1 -3069284 1145999 -4400381

6 7313934 1699073 -2052524

6 7140116 0337989 -1700389

6 6178211 -0066624 -0796035

6 5370467 0942288 -0197181

6 5534656 2296850 -0441439

6 6497817 2700428 -1431213

1 7784782 -0404378 -2162255

6 4304179 5272685 1694951

6 2907541 5129193 1498843

6 2377662 4086288 0766357

6 3291900 3161510 0186331

6 4668465 3284315 0270221

6 5207131 4339303 1086285

1 2240296 5861689 1944232

6 7066073 5494450 2158114

6 6596249 4475408 1358526

1 8130753 5572595 2358138

1 7291653 3757597 0940377

6 6176007 6435142 2727807

6 4823922 6321670 2501816

1 6561750 7236199 3351334

1 4127276 7026753 2947330

6 7580189 4385622 -2820380

6 6650788 4047836 -1860978

1 7672561 5420767 -3135999

1 6017732 4816846 -1435354

6 8409735 3399251 -3404158

6 8273957 2083216 -3028534

1 9140996 3682630 -4155247

1 8890696 1311481 -3481261

8 2759249 2070205 -0509241

8 4374897 0531936 0691468

15 2811608 0626570 0236214

8 1950065 0526520 1460459

8 2526896 -0392865 -0894768

1 1688944 -1143110 -0661098

6 0910081 3917318 0601570

6 0059839 3978115 1716055

6 0346979 3696524 -0660736

6 -1314003 3795275 1566732

6 -1029817 3511531 -0799428

6 -1871295 3543442 0310082

S133

6 5999473 -1509138 -0480136

6 5903171 -2444096 -1524018

6 5944457 -1970974 0840904

6 5763224 -3802157 -1247278

6 5803487 -3335691 1108294

6 5713567 -4260494 0071406

1 5914606 -2102667 -2552566

1 6009129 -1267632 1663173

1 5598429 -5316851 0284938

1 0477903 4142162 2702496

1 0981631 3669630 -1538924

1 -2931454 3344306 0203099

6 -1574792 3233376 -2173971

6 -2225064 3831494 2764973

9 -1593210 4271123 3875926

9 -2915178 3359654 -2238798

9 -1047939 4073743 -3097531

9 -1264461 1977289 -2585729

9 -3281822 4658340 2558527

9 -2739343 2616764 3055756

6 5610231 -4808051 -2355846

6 5773681 -3796569 2540674

9 6507956 -5813005 -2242757

9 4382675 -5388733 -2323546

9 5762793 -4263592 -3578134

9 6993791 -3738262 3117625

9 4953734 -3020955 3292897

9 5334743 -5069092 2658719

--------------------------------------------------------------------------

re-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -6232212 cm(-1)

Hartree-Fock electronic energy HF=-53716892615

Zero-point correction= 0987885 (HartreeParticle)

Thermal correction to Energy= 1074095

Thermal correction to Enthalpy= 1075039

Thermal correction to Gibbs Free Energy= 0854031

Sum of electronic and zero-point Energies= -5370701377

Sum of electronic and thermal Energies= -5370615166

Sum of electronic and thermal Enthalpies= -5370614222

Sum of electronic and thermal Free Energies= -5370835231

Cartesian Coordinates

6 -0356089 0304030 1469178

6 -0823426 -0964886 1018445

8 -0575387 -1448047 -0169430

8 -1506080 -1734682 1827772

6 -2010692 -3000364 1343796

1 -2339373 -3532705 2234988

1 -2850159 -2809257 0674295

1 -1235088 -3559760 0823841

7 -0391562 1282225 0411835

6 -1528035 1615629 -0268014

S134

8 -2602920 1038980 -0124646

8 -1272625 2623089 -1118907

1 0379887 1927361 0310922

6 -0678106 0767322 2859397

6 -0401230 -0056690 3966688

6 -1178384 2055733 3103068

6 -0650398 0381673 5264824

1 0009278 -1049569 3809476

6 -1419068 2495730 4406212

1 -1372916 2726647 2273689

6 -1161638 1661990 5493976

1 -0432315 -0276078 6102084

1 -1809790 3497080 4565956

1 -1348695 2005344 6507559

6 -2393199 3302561 -1760232

1 -2046022 3487856 -2779293

1 -3251696 2632635 -1793884

6 -2697498 4594163 -1043418

6 -1947107 5745954 -1317793

6 -3711075 4653143 -0076828

6 -2202848 6937813 -0639953

1 -1158153 5705655 -2064892

6 -3967195 5847455 0600890

1 -4298184 3765091 0141490

6 -3216192 6990675 0320463

1 -1615680 7824587 -0862092

1 -4755782 5884588 1347672

1 -3418233 7919118 0847607

45 -6938655 -0757369 -0793619

8 -6713166 -1661274 1037000

6 -5628423 -1482074 1679753

8 -4635610 -0790418 1284053

45 -4746112 0170631 -0525449

8 -4991220 1083164 -2359655

6 -6078303 0901985 -3001122

8 -7058857 0192142 -2611062

8 -6085452 -2378774 -1715615

6 -4822230 -2400193 -1873241

8 -4007843 -1506447 -1469357

8 -7701332 0909635 0133749

6 -6898190 1813918 0526523

8 -5629926 1786982 0397258

6 -6213555 1611354 -4326426

1 -6413376 2673280 -4145246

1 -5278015 1540123 -4886372

1 -7035346 1191699 -4907707

6 -7490189 3037390 1182371

1 -6915081 3299522 2073955

1 -7428903 3881110 0486121

1 -8535341 2868524 1443984

6 -4240435 -3568485 -2631348

1 -4066660 -3261668 -3669179

1 -3278584 -3867067 -2209845

1 -4934041 -4410614 -2630344

S135

6 -5510090 -2163801 3021530

1 -4614390 -1833641 3548029

1 -6397689 -1948007 3622614

1 -5472931 -3248540 2874754

1 1182188 0138852 1480037

6 5833112 -3764341 -2349914

6 4673947 -4352507 -1785574

6 3932246 -3717469 -0808460

6 4393721 -2444796 -0364201

6 5575307 -1865860 -0787966

6 6301010 -2502622 -1855591

1 4370065 -5335292 -2134384

6 7834054 0715424 0954880

6 7028058 1868850 0799708

6 5746929 1806008 0287858

6 5259223 0531843 -0127307

6 6054636 -0604898 -0147509

6 7350168 -0545163 0478684

1 7421916 2827735 1124044

6 9387077 -1593793 1310563

6 8161891 -1694443 0688019

1 9981944 -2488386 1470169

1 7802861 -2665321 0368773

6 9873879 -0341255 1753161

6 9109165 0788650 1579391

1 10843301 -0278213 2238412

1 9461524 1755651 1928175

6 8090379 -2562328 -3507974

6 7439138 -1920134 -2477096

1 8951787 -2092395 -3973612

1 7788513 -0950085 -2144840

6 7645899 -3822940 -3971204

6 6538444 -4408277 -3402948

1 8173109 -4318822 -4780749

1 6175718 -5368927 -3758737

8 3959381 0480417 -0631883

8 3620615 -1752137 0569572

15 2801602 -0448605 0031597

8 2299435 0200651 1354479

8 1762966 -0727290 -1008403

1 0235894 -1019348 -0593645

6 4981727 3071065 0093902

6 3715233 3292772 0655986

6 5581429 4102358 -0641349

6 3079759 4522822 0481516

6 4933173 5326964 -0816249

6 3678715 5546513 -0255932

6 2727267 -4364876 -0227942

6 1808537 -5025505 -1058394

6 2500600 -4367199 1156837

6 0709548 -5687695 -0513094

6 1395755 -5027972 1692934

6 0498232 -5702935 0866576

1 1943850 -5005913 -2133443

S136

1 3190451 -3861798 1820619

1 -0353152 -6225487 1288790

1 3237025 2514681 1239876

1 6557205 3942938 -1087596

1 3174874 6496580 -0389068

6 5578902 6386087 -1669042

6 1759102 4803198 1146034

9 1911661 5511926 2286425

9 5068402 7612664 -1428829

9 6913245 6453945 -1459017

9 5407251 6137496 -2988360

9 0937044 5517884 0348416

9 1107655 3662121 1481061

6 -0319989 -6337118 -1397700

6 1111855 -4937506 3168235

9 0059186 -6384715 -2689432

9 -0590981 -7602007 -1005169

9 -1497849 -5661620 -1348499

9 0526276 -6058654 3641109

9 2225827 -4719607 3894608

9 0259235 -3912619 3438066

--------------------------------------------------------------------------

Type II TS re-re-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -2278406 cm(-1)

Hartree-Fock electronic energy HF=-84992912277

Zero-point correction= 1184293 (HartreeParticle)

Thermal correction to Energy= 1284429

Thermal correction to Enthalpy= 1285374

Thermal correction to Gibbs Free Energy= 1034362

Sum of electronic and zero-point Energies= -8498106934

Sum of electronic and thermal Energies= -8498006798

Sum of electronic and thermal Enthalpies= -8498005854

Sum of electronic and thermal Free Energies= -8498256866

Cartesian Coordinates

1 -0447164 0531769 0306269

6 -7180094 -0682673 -2554716

6 -6776499 -1713617 -1671282

6 -5466830 -1851978 -1252683

6 -4513587 -0912859 -1747906

6 -4817248 0021764 -2723380

6 -6192090 0196933 -3105588

1 -7522237 -2428107 -1335314

6 -2389129 1547718 -5295308

6 -1662799 2410685 -4438188

6 -1895534 2458618 -3078342

6 -2900841 1601394 -2545684

6 -3718401 0818450 -3343243

6 -3441839 0741163 -4753228

1 -0910723 3063870 -4871693

6 -3812448 -0195008 -6972918

6 -4130956 -0138691 -5633442

S137

1 -4347444 -0881294 -7623010

1 -4907022 -0784130 -5240596

6 -2791814 0624647 -7509508

6 -2094760 1476151 -6684165

1 -2555404 0571735 -8568109

1 -1299200 2102414 -7079012

6 -7959047 1373339 -4301033

6 -6626664 1231523 -3978666

1 -8269005 2177547 -4962028

1 -5898874 1925606 -4382008

6 -8928878 0486678 -3776056

6 -8544207 -0519573 -2920478

1 -9974266 0608165 -4043984

1 -9279626 -1201501 -2501702

8 -3084168 1572311 -1165110

8 -3209560 -0985278 -1268663

15 -2630874 0228334 -0332749

8 -1112197 0006865 -0451124

8 -3251712 0317928 1026915

1 -2411784 0630134 2626971

6 -1160381 3450584 -2246995

6 0237207 3507910 -2270207

6 -1866041 4422443 -1518737

6 0914195 4529189 -1594126

6 -1183805 5440905 -0858596

6 0212366 5505798 -0894140

6 -5076941 -3007011 -0403507

6 -5904555 -3437110 0644739

6 -3924870 -3754035 -0694485

6 -5602941 -4598115 1356689

6 -3628110 -4910061 0026010

6 -4466436 -5348581 1050530

1 -6786079 -2863227 0906464

1 -3269140 -3446402 -1498874

1 0797349 2744555 -2799954

1 -2949194 4395052 -1492633

1 0739627 6299327 -0377762

6 -1934957 6535023 -0150095

6 2417891 4574957 -1660495

9 2968488 3364084 -1431396

9 -1387871 6818527 1053032

9 -1927822 7686794 -0860031

9 -3233536 6213952 0062995

9 2854460 4974308 -2881887

9 2946034 5430472 -0754144

6 -6456671 -5021860 2521102

6 -2352061 -5656034 -0259322

9 -6638655 -6360900 2549181

9 -5878775 -4685740 3701812

9 -7676917 -4447038 2501941

9 -2473130 -6979521 -0017702

9 -1961331 -5516271 -1549744

9 -1334171 -5205326 0507229

6 -0736935 -3398293 5289547

S138

6 -0497397 -2045311 5073870

6 -1263309 -1319912 4132201

6 -2265920 -1995717 3400682

6 -2501966 -3346714 3633838

6 -1743909 -4050896 4575303

1 -0144001 -3938845 6020719

1 0270056 -1534233 5644679

1 -2868363 -1467238 2668304

1 -3297658 -3849830 3096914

1 -1942223 -5103710 4752851

6 -1015754 0102618 4030413

1 -0310845 0523134 4736000

7 -1809780 0962769 3397806

6 -1881709 2352898 3649246

6 -1331190 2938306 4799489

6 -2591842 3151179 2739948

6 -1478356 4303708 5027631

1 -0809831 2343845 5540937

6 -2747949 4514830 2973291

1 -3024638 2697247 1854640

6 -2188158 5084280 4116510

1 -1056433 4749233 5921288

1 -3295582 5123580 2265522

35 -2405911 6952517 4451126

6 1243621 -0255669 2561711

6 0980177 1036791 2039360

8 0205629 1310955 1073780

8 1569763 2073542 2665728

6 1391225 3376864 2089337

1 1897757 4062498 2770459

1 1851679 3421079 1101455

1 0334536 3638293 2012681

7 0774453 -1334988 1756085

6 1317766 -1716317 0564292

8 2056604 -1022115 -0129777

8 0881321 -2952087 0247702

1 0176476 -2032367 2186573

6 2188692 -0596780 3636234

6 2629868 0314536 4629508

6 2637207 -1933786 3762901

6 3469561 -0090426 5663680

1 2318688 1348642 4581357

6 3477562 -2331351 4802216

1 2335588 -2670748 3028415

6 3903117 -1415953 5764657

1 3788626 0642005 6401184

1 3800031 -3368164 4853502

1 4557162 -1724893 6574982

6 1316892 -3559863 -0998463

1 0409010 -3747041 -1576937

1 1950403 -2852050 -1534423

6 2051535 -4847812 -0712486

6 1489045 -6081937 -1056919

6 3313062 -4822570 -0096794

S139

6 2172789 -7273289 -0800298

1 0511458 -6111299 -1528178

6 3991141 -6012804 0167582

1 3767242 -3870730 0163135

6 3423951 -7241596 -0184276

1 1723964 -8223431 -1077012

1 4967985 -5982771 0643235

1 3956876 -8166552 0018888

45 6482580 -0132573 -1473623

8 6427488 1562787 -0319764

6 5360491 1824568 0326256

8 4299288 1123840 0325826

45 4212910 -0565816 -0840871

8 4263966 -2222580 -2067202

6 5348269 -2511319 -2672425

8 6432947 -1851007 -2603964

8 5775365 0931400 -3077533

6 4515959 1046180 -3231600

8 3623718 0554649 -2469144

8 7085102 -1217271 0165156

6 6200606 -1752157 0906297

8 4940385 -1688712 0723881

6 5332311 -3748371 -3537168

1 5105044 -4620972 -2917255

1 4537289 -3663499 -4284384

1 6292332 -3888781 -4034911

6 6678479 -2500182 2126740

1 6570728 -1850542 3002246

1 6061848 -3385376 2296765

1 7727612 -2780517 2022071

6 4040727 1860123 -4411610

1 4794913 1866927 -5200367

1 3097758 1461569 -4792008

1 3869836 2891339 -4085314

6 5341741 3092564 1145727

1 4774286 2934401 2065180

1 6357518 3417344 1376608

1 4843663 3878699 0568591

1 -4242589 -6258254 1596301

--------------------------------------------------------------------------

Type II TS si-si-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -241615 cm(-1)

Hartree-Fock electronic energy HF=-8499284276

Zero-point correction= 1185403 (HartreeParticle)

Thermal correction to Energy= 1285613

Thermal correction to Enthalpy= 1286557

Thermal correction to Gibbs Free Energy= 1035427

Sum of electronic and zero-point Energies= -8498098873

Sum of electronic and thermal Energies= -8497998663

Sum of electronic and thermal Enthalpies= -8497997719

Sum of electronic and thermal Free Energies= -8498248849

Cartesian Coordinates

S140

6 1205654 -2294634 1078943

6 0462168 -1692081 0008921

8 0094769 -0490915 0022157

8 0154042 -2511121 -1015967

6 -0409179 -1924924 -2198727

1 -0391732 -2716847 -2948649

1 0196490 -1080317 -2536552

1 -1439368 -1601053 -2036906

7 1914533 -1354480 1879852

6 2945665 -0593393 1435117

8 3279596 -0476439 0253675

8 3530814 0038427 2472406

1 1755350 -1327774 2881257

6 1680858 -3689801 1136738

6 1022256 -4771588 0501909

6 2802179 -4012644 1936740

6 1472401 -6081221 0648890

1 0154153 -4581693 -0114809

6 3245826 -5326837 2081684

1 3342847 -3219902 2440630

6 2588194 -6375315 1438559

1 0940649 -6882010 0140800

1 4118244 -5526153 2698773

1 2933437 -7399146 1549771

6 4624190 0941320 2177607

1 4368254 1531038 1294284

1 5512323 0352820 1937448

6 4851210 1820877 3380898

6 3773990 2429103 4040747

6 6152533 2088069 3819965

6 3996730 3294430 5111978

1 2759935 2216453 3719449

6 6377454 2957529 4890274

1 6994393 1614423 3320951

6 5300368 3563499 5538454

1 3150750 3764204 5605161

1 7393864 3155924 5219257

1 5474026 4238740 6371728

1 -1002664 0183153 -0547004

6 -7567109 3621901 -0395010

6 -7664062 2236555 -0118633

6 -6576170 1392715 -0216543

6 -5345894 1940889 -0679313

6 -5208831 3268280 -1055179

6 -6319409 4161263 -0846314

1 -8613759 1837422 0225966

6 -2594241 5032836 -3268854

6 -1482643 4961515 -2394477

6 -1523863 4259339 -1204522

6 -2753610 3621334 -0869507

6 -3917320 3773990 -1604981

6 -3837390 4437680 -2878817

1 -0573584 5486208 -2672625

S141

6 -4793620 5128062 -5010577

6 -4924570 4495189 -3793434

1 -5634182 5148500 -5698128

1 -5862497 4018403 -3535476

6 -3574690 5745769 -5377565

6 -2498294 5696425 -4522639

1 -3489872 6247187 -6337048

1 -1551562 6153907 -4797136

6 -7321135 6383874 -0817830

6 -6230898 5569378 -1032304

1 -7224262 7456518 -0958226

1 -5287950 6008998 -1332765

6 -8561951 5841253 -0408339

6 -8677650 4487258 -0197319

1 -9413209 6496172 -0248340

1 -9617457 4056926 0138236

8 -2788808 2823686 0280247

8 -4266681 1072251 -0844520

15 -2921942 1212704 0068098

8 -1832029 0724613 -0930553

8 -3010335 0533879 1393524

1 -2405291 -1292761 1658065

6 -0339097 4245130 -0306791

6 0952828 4165666 -0846200

6 -0472279 4408801 1081478

6 2076028 4273327 -0025591

6 0655560 4501500 1895669

6 1939862 4445772 1351140

6 -6746167 -0042063 0156775

6 -6115096 -0581191 1287552

6 -7631550 -0845428 -0570845

6 -6387842 -1890745 1684076

6 -7882798 -2162828 -0176985

6 -7269567 -2692128 0955945

1 -5414978 0019737 1856086

1 -8125395 -0440700 -1448121

1 -7469441 -3711792 1263425

1 1084749 4007650 -1910525

1 -1455892 4483482 1526799

1 2813257 4525932 1987812

6 0488493 4634267 3385465

6 3446767 4291448 -0648485

9 4389844 3796393 0186369

9 1457945 5395538 3938996

9 -0698212 5180714 3721727

9 0548243 3425676 4009176

9 3496759 3580792 -1793103

9 3832057 5554939 -0956032

6 -5771419 -2438887 2943689

6 -8767565 -3029648 -1032392

9 -4614965 -1815017 3258944

9 -6596252 -2295108 4007790

9 -5501761 -3759807 2838092

9 -9814599 -2336986 -1535869

S142

9 -8090256 -3533313 -2091104

9 -9268360 -4079324 -0347655

6 -0989491 -2548350 2438960

7 -2048454 -2255437 1675275

6 -2710625 -3174314 0824749

6 -3428183 -2686188 -0276421

6 -2704867 -4554299 1080030

6 -4104866 -3559399 -1125296

1 -3460560 -1623103 -0478613

6 -3369470 -5430211 0226579

1 -2204171 -4957070 1952759

6 -4062597 -4929074 -0874801

1 -4660450 -3170153 -1970651

1 -3360002 -6494423 0432443

35 -4979128 -6133143 -2041882

1 -0662478 -3579389 2421641

6 -0553871 -1737092 3561019

6 0294690 -2346787 4512682

6 -0914482 -0384232 3737572

6 0750549 -1631307 5617187

1 0584555 -3385307 4380975

6 -0447024 0322856 4841113

1 -1550193 0118401 3016898

6 0380565 -0294322 5784713

1 1394648 -2116042 6344506

1 -0717459 1367357 4956335

1 0740741 0266271 6642043

45 5121460 -0816461 -1094834

8 5951208 1039050 -0736379

6 7031229 1364102 -1326320

8 7687987 0630649 -2133607

45 6975210 -1247957 -2556586

8 6179740 -3106024 -2925017

6 5087099 -3426615 -2352236

8 4425124 -2694699 -1550632

8 4106657 -0059515 -2714221

6 4684112 -0041280 -3847921

8 5860879 -0461037 -4093958

8 6251352 -1599658 0446865

6 7423560 -2032272 0194437

8 7995395 -2012588 -0941150

6 4519125 -4787031 -2676922

1 4092379 -4762867 -3685830

1 3739297 -5060519 -1965961

1 5315883 -5535174 -2674235

6 8188246 -2655490 1337807

1 7986098 -3732729 1349321

1 7865588 -2237682 2293142

1 9261989 -2513484 1201818

6 3890382 0495468 -5015312

1 4554087 0966243 -5743195

1 3135924 1205535 -4672497

1 3380388 -0338327 -5511334

6 7598726 2729295 -1019198

S143

1 8398008 2625945 -0276284

1 6825215 3382671 -0614921

1 8036524 3166853 -1919239

--------------------------------------------------------------------------

Type II TS re-si-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1

The smallest frequency is -3683634 cm(-1)

Hartree-Fock electronic energy HF=-84992856403

Zero-point correction= 1183991 (HartreeParticle)

Thermal correction to Energy= 1284281

Thermal correction to Enthalpy= 1285225

Thermal correction to Gibbs Free Energy= 1033659

Sum of electronic and zero-point Energies= -8498101650

Sum of electronic and thermal Energies= -8498001359

Sum of electronic and thermal Enthalpies= -8498000415

Sum of electronic and thermal Free Energies= -8498251981

Cartesian Coordinates

6 -1812336 -1117548 2779621

6 -0669249 -1473324 2004839

8 -0214340 -0697987 1109603

8 -0096092 -2650850 2286176

6 0926687 -3152916 1410093

1 0569225 -3170167 0378911

1 1834805 -2554279 1485652

1 1122172 -4165585 1759525

7 -2528433 -0005596 2240579

6 -3214731 -0058493 1066345

8 -3285594 -1051580 0345681

8 -3827067 1121286 0843782

1 -2620441 0859910 2752502

6 -2541405 -1967321 3735253

6 -3822728 -1552063 4177268

6 -2038198 -3168399 4295531

6 -4549063 -2281145 5114123

1 -4261775 -0651853 3762267

6 -2775289 -3894320 5230433

1 -1072957 -3540104 3987156

6 -4032167 -3460715 5654369

1 -5531295 -1926801 5416198

1 -2356654 -4815666 5628057

1 -4600210 -4032899 6382198

6 -4805518 1195449 -0234092

1 -4724760 2222042 -0595515

1 -4514387 0516474 -1032846

6 -6195954 0908673 0277648

6 -7014779 1951381 0731687

6 -6684672 -0406307 0314657

6 -8298272 1691561 1214324

1 -6643752 2973309 0702457

6 -7967142 -0666550 0800770

1 -6059471 -1221648 -0038209

S144

6 -8776531 0379821 1249783

1 -8924381 2510429 1558188

1 -8336074 -1688316 0824900

1 -9776558 0174466 1622179

1 0896923 -0653886 0558282

45 -2752270 -3417760 -3723340

8 -1866122 -4925790 -2645262

6 -1699424 -4767024 -1392303

8 -2028868 -3736493 -0721892

45 -2956472 -2168950 -1686084

8 -3860910 -0680861 -2785410

6 -3996061 -0826022 -4044317

8 -3639632 -1847144 -4712265

8 -0928379 -2535612 -4028224

6 -0518168 -1681660 -3174453

8 -1123671 -1345824 -2107598

8 -4596306 -4242785 -3330938

6 -5209644 -3903007 -2269011

8 -4786319 -3076278 -1397423

6 -4660574 0304963 -4791156

1 -4298593 1263959 -4414810

1 -4475273 0222432 -5862977

1 -5741261 0262550 -4614259

6 -6564314 -4520559 -2015287

1 -7331043 -3739843 -2058377

1 -6787692 -5289023 -2755965

1 -6591222 -4950601 -1010140

6 0785821 -0982506 -3470123

1 1299238 -0726815 -2541525

1 1419954 -1604426 -4104817

1 0565500 -0055087 -4011174

6 -1030024 -5894558 -0641764

1 -1256432 -5832771 0423773

1 -1355814 -6857189 -1042371

1 0055402 -5828644 -0775137

1 0848461 1444542 2876082

6 1490767 -2379691 6157380

6 0514485 -1524777 5654397

6 0841267 -0558782 4678676

6 2177840 -0460660 4234740

6 3146464 -1311068 4753544

6 2809022 -2276417 5708757

1 1224022 -3117073 6908443

1 -0504260 -1592496 6019290

1 2469554 0292257 3509623

1 4174823 -1205567 4429037

1 3577008 -2933858 6103982

6 -0196940 0362344 4260226

1 -1106537 0365306 4844723

7 0035163 1438693 3506436

6 -0748210 2614810 3472703

6 -1838992 2829018 4331457

6 -0361754 3627447 2582765

6 -2548054 4026344 4275088

S145

1 -2141957 2089686 5064146

6 -1059286 4830901 2541123

1 0492894 3467159 1933674

6 -2155711 5020242 3380748

1 -3391584 4183318 4937455

1 -0748719 5614849 1862399

35 -3130068 6662665 3312981

6 6194517 -0734531 -3090087

6 5996134 -1615713 -2000339

6 5368064 -1214492 -0838936

6 4929059 0137354 -0746606

6 5163365 1069119 -1745221

6 5767174 0627892 -2977432

1 6346970 -2640229 -2087878

6 5079183 4913083 -1757535

6 3677039 5096658 -1699988

6 2795543 4049158 -1493672

6 3363128 2742170 -1364340

6 4706660 2481107 -1587502

6 5614958 3586793 -1710397

1 3292737 6101654 -1842346

6 7858271 4521664 -1862789

6 7026770 3427917 -1758252

1 8934581 4378180 -1884615

1 7450129 2432452 -1692946

6 7324925 5830613 -1936839

6 5963304 6019591 -1885607

1 7993042 6682052 -2025602

1 5541454 7020108 -1930463

6 6482669 0989660 -5281072

6 5916697 1465582 -4118376

1 6576188 1648803 -6139243

1 5565535 2488852 -4079241

6 6935356 -0347279 -5373616

6 6788631 -1191340 -4298114

1 7383142 -0705458 -6295786

1 7112772 -2226893 -4357294

8 2519964 1673290 -1086232

8 4256556 0536464 0406429

15 2648563 0853166 0334160

8 2256590 1644703 1540536

8 1915114 -0468477 0036266

6 1328694 4303549 -1501763

6 0824433 5543972 -1077095

6 0411230 3364021 -2002800

6 -0535133 5842209 -1180094

6 -0949998 3659411 -2073058

6 -1438810 4901851 -1672983

6 5189111 -2207649 0256381

6 4471959 -3385410 0008435

6 5801965 -2040883 1504976

6 4368102 -4373298 0989126

6 5712238 -3044241 2472213

6 4994216 -4215084 2225029

S146

1 3977024 -3517884 -0947027

1 6361971 -1136383 1715277

1 4912506 -4980879 2987448

1 1494844 6282877 -0652404

1 0756960 2397284 -2341272

1 -2495391 5128732 -1734936

6 -1891941 2574409 -2528822

6 -1005286 7209940 -0764066

9 -2347501 7297932 -0698966

9 -3131124 3053044 -2802210

9 -1449959 1958081 -3650788

9 -2029290 1624625 -1584144

9 -0517012 7552614 0457052

9 -0581278 8166996 -1621962

6 3598646 -5634120 0698432

6 6457543 -2896183 3771632

9 2986460 -6115223 1804679

9 2637382 -5430137 -0234245

9 4395915 -6620125 0231568

9 7711210 -3394886 3693171

9 6576553 -1599528 4143289

9 5841537 -3548736 4785866

Optimized Cartesian Coordinates of Different Transition States interacting with imine

obtained at B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory --------------------------------------------------------------------------

Type-I Transition State interacting with imine (3)

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8519704 cm(-1))

Hartree-Fock electronic energy HF=-7363834631

Zero-point correction= 0968931 (HartreeParticle)

Thermal correction to Energy= 1046887

Thermal correction to Enthalpy= 1047831

Thermal correction to Gibbs Free Energy= 0839821

Sum of electronic and zero-point Energies= -7362865700

Sum of electronic and thermal Energies= -7362787744

Sum of electronic and thermal Enthalpies= -7362786800

Sum of electronic and thermal Free Energies= -7362994810

Cartesian Coordinates

6 2467319 -2349464 1376689

6 2586972 -2949930 0090319

8 3056582 -2355190 -0966306

8 2140292 -4175468 -0093120

6 2094812 -4697039 -1440095

1 1669782 -5694479 -1336146

1 3101668 -4749581 -1857740

1 1466319 -4072721 -2076828

7 3558527 -1455422 1679826

6 4892619 -1781740 1720887

8 5757877 -1028445 2140422

S147

8 5120025 -3020065 1221999

1 3357190 -0590334 2164133

6 1879121 -3132038 2517453

6 0594438 -3693170 2413255

6 2556305 -3252887 3739597

6 0021337 -4377640 3482066

1 0032494 -3590028 1490566

6 1979448 -3933744 4813008

1 3536321 -2803450 3858815

6 0712640 -4503905 4689365

1 -0974535 -4795822 3371473

1 2525265 -4015074 5749037

1 0263272 -5030304 5526549

6 6512592 -3419275 1101441

1 6505705 -4493889 1295651

1 7081258 -2907178 1879590

6 7056525 -3117815 -0273221

6 7475240 -1820197 -0600704

6 7131633 -4122177 -1245437

6 7948418 -1532344 -1880343

1 7420370 -1038789 0149361

6 7614138 -3838172 -2524358

1 6814223 -5132708 -0997877

6 8019222 -2541174 -2844365

1 8256057 -0519176 -2119578

1 7672420 -4627235 -3269005

1 8391235 -2317768 -3840402

1 3028258 -1331911 -0908875

6 -3319138 2809114 -0166805

6 -3344486 1424469 -0467734

6 -2208355 0750891 -0871017

6 -1007798 1499759 -1020799

6 -0929182 2866732 -0806522

6 -2098623 3546531 -0316541

1 -4282722 0882691 -0379972

6 1786304 5326197 -2032264

6 2885436 4839726 -1281602

6 2780293 3732407 -0463798

6 1502429 3110436 -0365276

6 0371145 3569630 -1019858

6 0511354 4679701 -1922955

1 3839673 5352727 -1362939

6 -0366565 6207979 -3606150

6 -0547887 5143438 -2750787

1 -1189325 6539344 -4232845

1 -1507655 4642570 -2711294

6 0881569 6869905 -3681635

6 1934367 6432917 -2912192

1 1007985 7712044 -4355345

1 2903958 6919857 -2974240

6 -3233109 5522090 0549050

6 -2091713 4913955 0074469

1 -3199655 6565468 0848841

1 -1170242 5479417 0008149

S148

6 -4444984 4800660 0659656

6 -4483299 3470709 0311470

1 -5336557 5294779 1033869

1 -5400246 2897014 0414753

8 1390239 1978525 0444008

8 0137726 0805935 -1412357

15 1301543 0532170 -0301626

8 2558937 0125341 -1006288

8 0760251 -0421137 0790832

1 1436382 -1328469 1021293

6 3960308 3190814 0258835

6 5179027 3019665 -0412406

6 3887204 2827889 1610549

6 6286858 2488482 0249552

6 4993698 2281769 2259848

6 6201064 2105566 1587968

6 -2248561 -0715273 -1112760

6 -2828081 -1559872 -0151829

6 -1751853 -1285579 -2291089

6 -2919161 -2931824 -0373408

6 -1851415 -2663263 -2508381

6 -2435047 -3495430 -1556463

1 -3196854 -1138635 0775522

1 -1295808 -0654491 -3045278

1 -2517339 -4560952 -1734481

1 5250917 3262277 -1466862

1 2958279 2954402 2153916

1 7043324 1649199 2090517

6 4835819 1857738 3695162

6 7593908 2352550 -0484437

9 7411904 2080930 -1797594

9 5968343 1372996 4225735

9 4429103 2891298 4469545

9 3876961 0898697 3820847

9 8324218 3489340 -0418705

9 8362360 1363323 0027519

6 -3485898 -3845859 0679370

6 -1304200 -3231143 -3789302

9 -4143962 -3171268 1648510

9 -4342996 -4743983 0151629

9 -2505536 -4558720 1288832

9 -1794993 -2580988 -4872749

9 0045204 -3105006 -3851856

9 -1589823 -4539408 -3937959

6 -7539457 -1279400 -5429883

6 -7928067 -0908668 -4143579

6 -6993666 -0883821 -3095705

6 -5659033 -1241358 -3358291

6 -5273149 -1614246 -4641194

6 -6212170 -1632680 -5679629

1 -8269168 -1294544 -6233983

1 -8961662 -0635515 -3944588

1 -4944485 -1224492 -2542876

1 -4242367 -1893674 -4835276

S149

1 -5907207 -1924157 -6680593

6 -7439045 -0491141 -1755371

1 -8511064 -0260745 -1662956

7 -6656121 -0432367 -0740629

6 -7154762 0002665 0500430

6 -8033758 1092326 0635993

6 -6703851 -0652330 1659442

6 -8468479 1503032 1895737

1 -8354266 1638734 -0245952

6 -7148691 -0258206 2917758

1 -6014977 -1484026 1556249

6 -8029547 0819046 3027895

1 -9138339 2349669 1996377

1 -6809312 -0777061 3807034

35 -8623549 1379779 4754357

--------------------------------------------------------------------------

Type-I Transition State interacting with imine (3)

re-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1

The smallest frequency is -5450690 cm(-1)

Hartree-Fock electronic energy HF=-73638279606

Zero-point correction= 0969242 (HartreeParticle)

Thermal correction to Energy= 1047465

Thermal correction to Enthalpy= 1048409

Thermal correction to Gibbs Free Energy= 0837856

Sum of electronic and zero-point Energies= -7362858718

Sum of electronic and thermal Energies= -7362780495

Sum of electronic and thermal Enthalpies= -7362779551

Sum of electronic and thermal Free Energies= -7362990105

Cartesian Coordinates

6 -0746482 -2699969 -0507037

6 -1844670 -3376390 0089993

8 -2495834 -2956280 1142047

8 -2293496 -4486586 -0455148

6 -3436182 -5142519 0129260

1 -3715702 -5911146 -0589463

1 -3150590 -5592503 1082411

1 -4255701 -4441738 0285177

7 0112974 -2096437 0477209

6 0681189 -2817998 1498636

8 0372875 -3947923 1824978

8 1612280 -2045213 2125897

1 0567003 -1224754 0245228

6 -0104459 -3287003 -1731300

6 -0874992 -3550175 -2878204

6 1275963 -3527351 -1790644

6 -0287552 -4062304 -4032244

1 -1944098 -3359531 -2861879

6 1864641 -4031773 -2951336

1 1897996 -3317634 -0927356

S150

6 1087607 -4305480 -4076511

1 -0904839 -4261946 -4903968

1 2935700 -4213678 -2970796

1 1546927 -4697294 -4979527

6 2345620 -2678814 3190334

1 2581192 -1859713 3877608

1 1699749 -3400703 3695066

6 3613278 -3344034 2699433

6 4370956 -2772294 1668695

6 4071264 -4516462 3310165

6 5566254 -3365385 1258990

1 4015429 -1870892 1181782

6 5271877 -5104676 2907617

1 3481291 -4976818 4099014

6 6022624 -4530532 1880428

1 6140722 -2915563 0453833

1 5612921 -6017669 3387677

1 6952732 -4991577 1560459

1 -1359264 -1347698 -0985719

6 -6712152 2860299 1302334

6 -6915243 1483599 1039580

6 -6004076 0727579 0326930

6 -4857707 1403545 -0183477

6 -4651482 2765473 -0058041

6 -5561150 3520923 0762439

1 -7819721 1014368 1415605

6 -2591071 5206066 -2198661

6 -1287796 4792359 -1832565

6 -1065758 3679374 -1047023

6 -2200924 2969948 -0556308

6 -3501716 3410525 -0757464

6 -3720544 4504725 -1668516

1 -0436097 5347563 -2215353

6 -5179268 5952380 -2979830

6 -5015653 4904252 -2100862

1 -6178249 6229837 -3303045

1 -5884164 4364226 -1744291

6 -4061202 6665301 -3472746

6 -2793523 6293796 -3090716

1 -4206542 7493050 -4160204

1 -1923053 6818364 -3475471

6 -6251411 5564591 1894847

6 -5354193 4886482 1098931

1 -6065779 6604573 2146486

1 -4469809 5394074 0733758

6 -7408255 4920270 2392753

6 -7629536 3594410 2102585

1 -8110105 5470314 3012215

1 -8503870 3080835 2493382

8 -1949688 1864133 0251845

8 -3899792 0655424 -0866915

15 -2497165 0368998 -0080480

8 -1617476 -0275654 -1190865

8 -2633952 -0386856 1200162

S151

1 -2384217 -1962678 1290066

6 0333455 3316073 -0685876

6 0896170 2072671 -1011118

6 1139107 4275356 -0061344

6 2236708 1818159 -0723001

6 2477399 4003782 0236319

6 3039376 2774571 -0094540

6 -6243592 -0720396 0096714

6 -6794437 -1509235 1119328

6 -5975517 -1326808 -1140525

6 -7089960 -2853856 0903211

6 -6258748 -2677251 -1344592

6 -6828275 -3448302 -0331735

1 -6973202 -1078020 2097069

1 -5549668 -0746938 -1948732

1 -7057473 -4494497 -0499666

1 0293039 1314217 -1497713

1 0716335 5239876 0199838

1 4076850 2556989 0134929

6 3285905 5052718 0952668

6 2869482 0523454 -1153585

9 3548082 0661657 -2316449

9 2929458 5150027 2258172

9 4609224 4788604 0921359

9 3100373 6276520 0412070

9 3758266 0071173 -0240522

9 1951800 -0452596 -1346620

6 -7717813 -3686512 1990911

6 -5873427 -3333340 -2644453

9 -7123727 -4897642 2085585

9 -7634081 -3093684 3198796

9 -9027653 -3912913 1743410

9 -6713484 -4338607 -2968342

9 -5855987 -2461832 -3670897

9 -4629203 -3875796 -2563312

6 5213521 0070870 4397350

6 4358086 0477214 5421306

6 3752772 1734844 5365572

6 4010828 2588794 4287551

6 4865846 2186213 3266724

6 5468155 0917033 3305708

1 5680360 -0910176 4433155

1 4166545 -0183556 6261849

1 3544874 3567746 4238615

1 5090605 2847664 2438263

6 6357577 0453166 2234794

1 6908419 -0474987 2444303

7 6479813 1060021 1110823

6 7424102 0589067 0180197

6 7060084 0507058 -1174830

6 8737158 0247144 0549065

6 7969703 0060522 -2128950

1 6050726 0769210 -1469835

6 9658308 -0182888 -0404992

S152

1 9046878 0352550 1584315

6 9265117 -0280413 -1737670

1 7677305 -0017031 -3169923

1 10672425 -0433739 -0115039

35 10522093 -0872922 -3050986

1 3085689 2052024 6162059

--------------------------------------------------------------------------

Type-II Transition State interacting with imine (3)

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8094517 cm(-1))

Hartree-Fock electronic energy HF=-84969880791

Zero-point correction= 1180395 (HartreeParticle)

Thermal correction to Energy= 1281932

Thermal correction to Enthalpy= 1282876

Thermal correction to Gibbs Free Energy= 1018333

Sum of electronic and zero-point Energies= -8495807684

Sum of electronic and thermal Energies= -8495706147

Sum of electronic and thermal Enthalpies= -8495705203

Sum of electronic and thermal Free Energies= -8495969746

Cartesian Coordinates

6 -0257892 -0788931 -0404725

6 0374672 -0980575 0857974

8 0123264 -0274162 1923884

8 1327235 -1879011 0969813

6 2061619 -1967125 2213445

1 2923986 -2592076 1988002

1 1432026 -2436333 2972127

1 2375650 -0980298 2550932

7 -1656180 -0441447 -0282594

6 -2600859 -1159201 0391713

8 -3800525 -0861135 0358962

8 -2071902 -2152006 1115836

1 -2054734 0232296 -0924939

6 0122274 -1664833 -1566485

6 1453754 -1708262 -2014296

6 -0839985 -2404882 -2270311

6 1818025 -2485885 -3110756

1 2214001 -1127351 -1501146

6 -0474693 -3176731 -3375094

1 -1880060 -2383813 -1962266

6 0853254 -3225236 -3798928

1 2855002 -2498531 -3431744

1 -1237093 -3740619 -3905958

1 1133355 -3824574 -4660481

6 -2965804 -2917563 1973208

1 -3426036 -3695474 1363557

1 -3758172 -2253091 2323357

6 -2161602 -3495723 3107347

6 -1473566 -2659291 3998873

6 -2120816 -4879089 3309194

S153

6 -0759758 -3200350 5067722

1 -1490485 -1584371 3845724

6 -1413595 -5423029 4384375

1 -2646264 -5534801 2619471

6 -0730418 -4584701 5264868

1 -0235172 -2541908 5754698

1 -1393249 -6499430 4528878

1 -0179045 -5004419 6101464

1 -0269510 0654684 1714978

45 -7494099 -3353239 -1261752

8 -7141486 -2513920 -3114179

6 -6132814 -1751955 -3256044

8 -5313757 -1414224 -2340884

45 -5624339 -2092581 -0414519

8 -6057852 -2882427 1461963

6 -7019051 -3710958 1577504

8 -7765672 -4127054 0637597

8 -6165496 -4879544 -1710990

6 -4941680 -4745101 -1406114

8 -4415676 -3726384 -0844443

8 -8714130 -1761854 -0770099

6 -8186402 -0705202 -0301927

8 -6945601 -0531362 -0063034

6 -7311182 -4223135 2970707

1 -7880391 -5152107 2923912

1 -7905457 -3472798 3503096

1 -6381077 -4366484 3524323

6 -9107038 0461927 -0026052

1 -8662725 1132650 0709529

1 -10077765 0098229 0315694

1 -9264392 1014392 -0958933

6 -4022677 -5908818 -1706309

1 -4047270 -6606298 -0861744

1 -2996614 -5562208 -1838472

1 -4369636 -6441447 -2593193

6 -5870838 -1187726 -4633788

1 -5831245 -0097977 -4569482

1 -6647044 -1500555 -5331994

1 -4893498 -1531337 -4985460

6 3487314 6129561 -1924390

6 4083632 4889344 -1588895

6 3474886 3994264 -0732021

6 2228914 4373829 -0156317

6 1615212 5593268 -0397953

6 2226622 6488361 -1343842

1 5044948 4637625 -2028271

6 -1202137 7308107 1618147

6 -2252016 6390902 1359511

6 -2051185 5237973 0627809

6 -0744932 5017426 0104519

6 0308498 5903079 0256364

6 0103475 7066011 1076497

1 -3239973 6603219 1758688

6 0908743 9063430 2216398

S154

6 1149154 7967263 1417288

1 1725185 9733650 2468763

1 2150830 7778958 1049581

6 -0388959 9321484 2717189

6 -1419097 8458312 2424720

1 -0564947 10192999 3340479

1 -2416627 8634909 2818006

6 2233916 8523324 -2685143

6 1615062 7699299 -1770990

1 1742979 9439363 -3000086

1 0642889 7968340 -1376864

6 3497976 8186149 -3223840

6 4107054 7010752 -2851964

1 3976212 8848907 -3938642

1 5068457 6728603 -3272850

8 -0519725 3831679 -0602216

8 1612770 3461091 0699053

15 0283779 2661827 0189683

8 -0437123 2117152 1386204

8 0673173 1647396 -0913071

1 0337365 0570102 -0705504

6 -3134792 4245971 0407670

6 -3940170 3816593 1472757

6 -3363709 3704197 -0862471

6 -4926390 2851398 1270675

6 -4343661 2730189 -1052852

6 -5126601 2282454 0009992

6 4093668 2670929 -0454387

6 4537170 1874566 -1522099

6 4257719 2191410 0851445

6 5131571 0636479 -1286717

6 4859826 0951631 1079591

6 5301113 0165618 0017073

1 4387290 2211557 -2540963

1 3906518 2779515 1690857

1 5755176 -0800997 0202863

1 -3774381 4212256 2468003

1 -2770789 4033510 -1706664

1 -5858248 1493562 -0131256

6 -4471676 2110123 -2417322

6 -5775566 2371473 2419635

9 -5535467 3064311 3555451

9 -5692323 1580626 -2633118

9 -4243386 3010139 -3401431

9 -3561035 1116535 -2591285

9 -7097767 2511197 2144033

9 -5569755 1068629 2691368

6 5571533 -0238469 -2430669

6 5057450 0478331 2494852

9 6906527 -0475737 -2388004

9 4966224 -1449701 -2380377

9 5300231 0304269 -3631006

9 6162060 1021725 3060839

9 4011442 0815236 3285721

S155

9 5198011 -0863788 2564201

6 8386885 -3380577 6037945

6 8959268 -3665122 4798826

6 8827280 -2764872 3729566

6 8108827 -1571857 3922144

6 7534682 -1291994 5156863

6 7673866 -2193635 6218599

1 8495729 -4082212 6859780

1 9513451 -4589635 4654311

1 8009833 -0882965 3091907

1 6976267 -0370525 5289774

1 7226385 -1970758 7183125

6 9437320 -3087427 2435206

1 9975764 -4046261 2390059

7 9340856 -2316970 1414683

6 9993298 -2640304 0214105

6 11248636 -3272224 0148207

6 9369696 -2256732 -0984742

6 11845801 -3541275 -1081760

1 11777873 -3522971 1062400

6 9951180 -2535717 -2217299

1 8418803 -1739246 -0937151

6 11187743 -3180585 -2256893

1 12818283 -4018598 -1127278

1 9452975 -2244264 -3134856

35 12006571 -3547602 -3944722

--------------------------------------------------------------------------

Type-II Transition State interacting with imine (3) re-(7-11)

Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5609312 cm(-1))

Hartree-Fock electronic energy HF=-849698241

Zero-point correction= 1182123 (HartreeParticle)

Thermal correction to Energy= 1283319

Thermal correction to Enthalpy= 1284263

Thermal correction to Gibbs Free Energy= 1024430

Sum of electronic and zero-point Energies= -8495800287

Sum of electronic and thermal Energies= -8495699091

Sum of electronic and thermal Enthalpies= -8495698147

Sum of electronic and thermal Free Energies= -8495957980

Cartesian Coordinates

6 0505257 -0382766 2396407

6 1660624 -1190624 2213135

8 2340569 -1288942 1106983

8 2134876 -1861004 3238406

6 3283339 -2714194 3039326

1 3553816 -3051573 4038947

1 2992576 -3547980 2398765

1 4102050 -2161401 2581302

7 -0377094 -0379881 1254289

6 -0889011 -1506515 0673502

S156

8 -0396405 -2631323 0784957

8 -1984328 -1191529 -0038487

1 -0962799 0437402 1149932

6 -0149047 -0344259 3747684

6 0596064 0027864 4881750

6 -1516873 -0609552 3911906

6 -0000431 0099221 6137598

1 1653490 0253257 4777367

6 -2114990 -0528633 5170890

1 -2127154 -0877303 3056222

6 -1361623 -0178520 6290331

1 0597938 0383291 6998998

1 -3174765 -0746163 5270221

1 -1827985 -0115617 7269335

6 -2871055 -2275043 -0450349

1 -3456290 -1815992 -1249949

1 -2280519 -3088142 -0864144

6 -3749981 -2730349 0687467

6 -4806618 -1923503 1134510

6 -3515747 -3962400 1312530

6 -5622274 -2343708 2184648

1 -4984279 -0961154 0662823

6 -4335626 -4383296 2362256

1 -2687251 -4580676 0977718

6 -5388729 -3577577 2798444

1 -6442254 -1712987 2516319

1 -4148397 -5340041 2841879

1 -6026516 -3908289 3613576

45 1611644 -5599270 -2412457

8 2921184 -6210807 -0947924

6 2851484 -5675194 0202027

8 2013434 -4788283 0569121

45 0626194 -4078996 -0821412

8 -0659446 -3483662 -2338155

6 -0570350 -4027808 -3487297

8 0260634 -4924965 -3825136

8 2923492 -4097227 -2950860

6 2826554 -2967975 -2370755

8 1985221 -2659854 -1467206

8 0240537 -7022500 -1790875

6 -0599561 -6719032 -0887404

8 -0697233 -5591601 -0300681

6 -1567654 -3583478 -4534509

1 -1107996 -3614760 -5523965

1 -2413237 -4280182 -4532799

1 -1938372 -2582050 -4311431

6 -1562931 -7798534 -0445665

1 -1252604 -8170736 0536214

1 -2567316 -7382108 -0339487

1 -1564186 -8624640 -1156960

6 3815935 -1899042 -2777282

1 3519956 -0932035 -2368463

1 4805245 -2173300 -2397551

1 3881916 -1852928 -3867051

S157

6 3886663 -6111859 1215866

1 4262833 -7104616 0966099

1 4723830 -5406170 1184640

1 3462769 -6105452 2221854

1 1035352 1057560 2143952

6 6150496 3988103 -1971712

6 6412384 2863454 -1150121

6 5548986 2476172 -0144928

6 4387518 3272521 0064958

6 4115155 4430824 -0638805

6 4983273 4784942 -1731066

1 7320858 2293054 -1322599

6 1881178 7436301 0242436

6 0611463 6828027 0092354

6 0469655 5473518 -0133762

6 1654141 4688919 -0258249

6 2922941 5252027 -0276769

6 3059858 6644388 0061377

1 -0278133 7443631 0191573

6 4408357 8602979 0595715

6 4321764 7269215 0262116

1 5383431 9054032 0754443

1 5225770 6680227 0165173

6 3241393 9389355 0742621

6 2004285 8813316 0572034

1 3325741 10440523 1001169

1 1098297 9400080 0698010

6 5573186 6158839 -3655219

6 4716841 5864623 -2616841

1 5342914 6983714 -4322986

1 3819577 6454884 -2477664

6 6745089 5395047 -3865345

6 7022933 4330198 -3040581

1 7414097 5643578 -4683606

1 7909857 3722981 -3200848

8 1488431 3326797 -0489559

8 3478566 2864251 1039113

15 2096227 2179972 0496261

8 1233279 2104045 1789966

8 2280254 0920706 -0282947

1 2126728 -0569892 0441004

6 -0893858 4906772 -0335984

6 -1411694 3873384 0461898

6 -1707816 5459222 -1330754

6 -2714898 3424638 0257798

6 -3010174 4991913 -1534933

6 -3524888 3973376 -0741608

6 5832645 1278642 0686800

6 6234441 0079843 0079467

6 5731134 1321745 2084930

6 6545919 -1037493 0852723

6 6048265 0201348 2852626

6 6472216 -0979987 2245021

1 6281692 0014867 -1001135

S158

1 5409949 2231389 2576958

1 6734242 -1842854 2846856

1 -0800629 3433254 1241588

1 -1316434 6251462 -1960650

1 -4531408 3601318 -0897109

6 -3825427 5597999 -2645623

6 -3311840 2352319 1127083

9 -4317076 2835554 1895323

9 -3284799 5325222 -3860172

9 -5094351 5137422 -2661661

9 -3880949 6943301 -2544269

9 -3833689 1348251 0391007

9 -2400183 1807804 1969300

6 6881911 -2354373 0205013

6 5842231 0235704 4344323

9 5851664 -3230483 0330682

9 7133705 -2229131 -1115213

9 7956927 -2935493 0776365

9 6706473 -0574724 4990993

9 5983270 1476926 4848701

9 4592440 -0185554 4668428

6 -5098814 -0518641 -4237809

6 -4192204 -0354920 -5284900

6 -3651495 0905730 -5547169

6 -4026649 2004772 -4766054

6 -4932975 1843124 -3723836

6 -5471023 0575994 -3440587

1 -5522657 -1498890 -4032359

1 -3911971 -1206651 -5897764

1 -3614331 2988533 -4966863

1 -5249451 2690865 -3128267

6 -6415924 0370238 -2337544

1 -6887541 -0623212 -2297069

7 -6676178 1266417 -1456814

6 -7661558 1008214 -0486647

6 -7424144 1416441 0837043

6 -8893029 0404993 -0797982

6 -8371222 1188599 1831795

1 -6483058 1895614 1080900

6 -9852943 0191325 0189827

1 -9113508 0134019 -1825937

6 -9581154 0576412 1500917

1 -8176730 1493763 2853785

1 -10804994 -0263877 -0058910

35 -10893768 0285602 2859729

1 -2945002 1034330 -6362140

Page 4: Supporting Information for Asymmetric Cooperative ......S6 Table S1.The Relative Enthalpies with respect to the Separated Reactants for the Stereodetermining Transition States ∆H1

S4

The effect of a solvent continuum in toluene was evaluated using the CramerminusTruhlar

continuum solvation model designated as SMD5 The single-point energies of all the stationary

points were calculated at the SMD(Toluene)M06LanL2DZ(Rh)6-31G

(CHNOFPBr)B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) level of theory The Gibbs

free energies and enthalpies for all stationary points in the condensed phase were obtained by

adding the zero-point vibrational energy (ZPVE) thermal and entropic corrections obtained from

the gas phase computations at 29815 K Most of the key stationary points were re-optimized in

the solvent phase at the B3LYP level of theory by using def2-TVZP basis set for rhodium and 6-

31G for rest of atoms6 The single-point energies of the key stationary points were calculated

at the SMD(Toluene)M06def2-TZVP(Rh)6-31G(CHNOFPBr)SMD(Toluene)B3LYPdef2-

TZVP(Rh)6-31G(CHNOFPBr) level of theory The energetic quantity employed for the

discussions in the text therefore is Gibbs free energies in the solvent

(5) Marenich A V Cramer C J Truhlar D G J Phys Chem B 2009 113 6378 (6) (a) Weigend F Ahlrichs R Phys Chem Chem Phys 2005 7 3297 (b) Weigend F Phys Chem Chem Phys 2006 8 1057

S5

Ph

CbzHN

O

OMe

H

(6-7)

NHCbz

MeO Ph

HO

(c) Ylide generation

Ph

OMe

O(6-9)

Rh2(OAc)47 (E)-enol

NH2

OBn

O

Ph O

NH2 OMe

Rh2(TFA)49 Ylide

BnO

O

-143153

OOMe

NH2CbzPh

(6-8)

Ph

MeO NH2Cbz

O

8 (E)-enolate

109Ph

CbzHN

P

O

O

O

OH

O

OMe

H

δ

δ

(6-7)

Ph

MeO NHCbz

HO

Rh2(OAc)47 (Z)-enol

-62

O

OMe

PhCbzH2N

(6-8)

NH2Cbz

MeO Ph

O

8 (Z)-enolate

(b) Enolate generation

106

(a) Enol generation

(i)

(ii)

δ

δ δ[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

Scheme S1 Different transition states for enolization (77 or 88) and for the generation of an ylide (9) The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ(Rh)6-31G level of theory are with respect to the separated reactants

Ph

CbzHN

O

OMe

HO

O

H

HO

OH

CO2H

((6-7))

δ

δ[(OAc)4Rh2]

-123

Figure S1 Transition state for E-enol (7) generation The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ (Rh)6-31G level of theory are with respect to the separated reactants are provided in parenthesis

S6

Table S1 The Relative Enthalpies with respect to the Separated Reactants for the Stereodetermining Transition States ∆H1298(gas) (in kcalmol) in the gas phase at the B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory and in the condensed phase ∆H2298(toluene) at the SMD(toluene)B3LYPdef2-TZVP(Rh)6-31G Level of Theory

Transition States Type-I TSs Type-II TSs Predicted diastereomer

∆H1298(gas) ∆H2298(Toluene) re-re-(7-10)

Dagger -413 -636 -498 RS si-si-(7-10)

Dagger -439 -585 -447 SR re-si-(7-10)

Dagger -460 -597 -464 RR si-re-(7-10)

Dagger -462 -600 -a SS aThe transition states in toluene solvent could not be located even after repeated attempts

(2R3S)

Ph NHAr1

Ph

CO2MeHNBnO

O

10

Ph NHAr1

Ph

CO2MeHNBnO

O

(2R3R)

Ph NHAr1

Ph

CO2MeHNBnO

O

Ph NHAr1

Ph

CO2MeHNBnO

O

(2S3S)(2S3R)

10 10 10

Ar1 = p-BrPh

Figure S2 Different possible enantio- and diastero-meric products obtained via steroselective trapping of enol (7) by imine (3) Activation Strain Analysis

This analysis is employed toward understanding the origin of the energy difference between the stereodetermining transition states In activation strain analysis the activation barrier (∆EDagger) is considered as comprising of destabilizing distortion in the reacting partners (∆EDagger

d) upon going from their respective ground state geometries to that in the transition states and the stabilizing interaction energy between these distorted fragments (∆EDagger

i) in the transition state geometry The distortion energies and the interaction energies are then compared to the lowest energy transition state to find the relative distortion and interaction energy The fragments used in our analysis are provided in Figure S3

O

OP

OH

O

R

R

R = 35-(CF3)2Ph

NAr1

Ph

Ar1 = p-BrPh

OH

Ph OMe

CbzHN

RhRh

O

CH3

O O

CH3

O O

OO

H3C

CH3O

(R)-PPA

Fragment-1 (f1)

Imine (3) Fragment-2 (f2)

(E)-enol (7) Fragment-3 (f3)

[Rh2(OAc)4]

Fragment-4 (f4) Figure S3 Different fragments used in Distortion Analysis for stereocontrolling TS

S7

Table S2 Computed Relative Distortion Energies in each Fragment and Total Relative Distortion Energies (∆∆EDagger

d) in the Type-I Imine trapping Stereocontrolling TS at the SMD(Toluene)M06LanL2DZ(Rh)6-31G(HCNOFPBr) Level of Theory as compared to that of Type-II TSs All Energies are in kcalmolab

Type-II Transition

States ∆∆EDagger

d (f1) ∆∆EDaggerd (f2) ∆∆EDagger

d (f3) ∆∆EDagger

d [∆∆EDagger (f1)+ ∆∆EDagger (f2)+ ∆∆EDagger (f3)]

re-re-(7-10)Dagger 172 09 428 609

si-si-(7-10)Dagger 23 08 -55 -24 re-si-(7-10)Dagger -27 -11 106 68 si-re-(7-10)Dagger 11 07 -33 -15 a f1 f2 and f3 are respectively (R)-PPA Imine (3) and Enol (7) b10 10 10 and 10 are different diastereomeric αβ-diamio esters as shown in Figure S2

si-(7-11)Dagger re-(7-11)

Dagger

(a) N-H insertion Type-I

113

153 101

159

101 154

112160

(-162) (-134)

(b) N-H insertion Type-I with imine (3)

S8

102

149

115153

254

252

101 155

112159

264

250

260

(-86) (-69)

(c) N-H insertion Type-II

115151

103151

112 162

100155

(-186) (-116)

(d) N-H insertion Type-II with imine (3)

S9

114150

102151 265

244

112 166

100155

249

249

260

H C N O F P Br Rh

(-102) (-51)

Figure S4 Stereocontrolling transition states involving relay proton transfer by (R)-PPA in the N-H insertion (two-component) reaction The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ (Rh)6-31G level of theory are with respect to the separated reactants are provided in parentheses Only select hydrogen and carbon atoms are shown for improved clarity

re-re-(7-10)Dagger si-si-(7-10)Dagger

Transition

States a b c d e f g h i j k l

re-re-(7-10)Dagger 278 238 254 245 238 236 281 264 278 255 - -

si-si-(7-10)Dagger 300 290 220 - 255 240 - 272 - 250 279 261

Figure S5 Optimized geometries of the stereocontrolling C-C bond formation and relay proton transfer in the imine trapping (three-component) reaction Distances are in Aring Only select hydrogen and fluorine atoms are shown for improved clarity

S10

OBn

CF3

F3C

CF3

F3C

180121

103118

254

[(OAc)4Rh2]

OBn

CF3F3C

CF3

F3C

129189

112

103

258

[(OAc)4Rh2]

re-re-(7-10)Dagger si-si-(7-10)Dagger

F3C

CF3

OBn

109

189133

103

235

CF3F3C

[(OAc)4Rh2]

F3CCF3

OBn

130

176112

103

266

CF3F3C

[(OAc)4Rh2]

H C N O P Br

re-si-(7-10)Dagger si-re-(7-10)Dagger

Figure S6 Stereocontrolling transition states involving trapping of enol by activated imine (which also involves a relay proton transfer by (R)-PPA) Only select hydrogen and carbon atoms are shown for improved clarity

S11

Table S3 Computed Relative Distortion Energies in each Fragment Total Relative Distortion Energies (∆∆EDagger

d) and Relative Interaction Energies (∆∆EDaggeri) in the Stereocontrolling TS at the

SMD(Toluene)M06LanL2DZ(Rh)6-31G(HCNOFPBr) Level of Theory All Energies are in kcalmolab

Transition States ∆∆EDagger

d (f1)

∆∆EDaggerd

(f2) ∆∆EDagger

d (f3)

∆∆EDaggerd

(f4)

∆∆EDagger d

[∆∆EDagger (f1)+ ∆∆EDagger (f2)+ ∆∆EDagger (f3)+ ∆∆EDagger

(f4)]

∆∆EDagger i

∆∆EDagger [∆∆EDagger

d

+ ∆∆EDagger

i]

Type-II Transition states re-re-(7-10)

Dagger 00 00 00 00 00 00 00 si-si-(7-10)Dagger 71 -18 219 -04 268 -207 61 re-si-(7-10)Dagger 130 22 37 00 189 -127 62 si-re-(7-10)Dagger 00 -33 228 -08 187 -150 37

a f1 f2 f3 and f4 are respectively (R)-PPA Imine (3) Enol (7) and [Rh2(OAc)4] b10 10 10 and 10 are different diastereomeric αβ-diamio esters as shown in Figure S2

(a) Space-filling models

re-re-(7-10)Dagger si-si-(7-10)Dagger

(b) Overlaid Images

Figure S7 Optimized geometry of (a) Space-filling models of Type-II stereodetermining TSs The blue ellipsoid region shows the distortion in (R)-PPA catalysts in si-si-(7-10)

Dagger TS (b) Overlaid images of the optimized geometries of (R)-PPAs as seen in the stereocontrolling transition states si-si-(7-10)

Dagger in green and re-re-(7-10)Dagger in red respectively

S12

re-re-(7-10)

Dagger si-si-(7-10)Dagger

re-si-(7-10)Dagger si-re-(7-10)

Dagger Figure S8 Different modes of stereocontrolling C-C bond formation transition states for the imine trapping pathway wherein dirhodium-bound enol reacts with the imine (activated by the phosphoric acid (R)-PPA) The approach of imine to the si-face of the enol makes the enol more distorted as compared to the re-face approach This is evident from the dihedral angle ω3 in respective diastereomeric transition states

S13

Table S4 The Relative Gibbs Free Energies (in kcalmol) of the Transition States Obtained at the SMD(Toluene)M06B3LYP LANL2DZ (Rh)6-31G level of theory with Axial Ligands (Chiral Broslashnsted Acid (R)-PPA and Tartaric Acid (TA))

Transition States ∆Grel

TA(6-7)Dagger -169

(R)-PPA(6-7)Dagger -173

TA((6-7))Dagger -139

(6-7)DaggerTA -100

TA(6-8)Dagger 31

(R)-PPA(6-8)Dagger 16

(R)-PPA(6-8)Dagger 06

TA(6-9)Dagger 82

Type-II Transition States with axial ligand re-(7-11)

DaggerTA -186

si-(7-11)DaggerTA -238

re-re-(7-10)DaggerTA -279

si-si-(7-10)DaggerTA -244

re-si-(7-10)Dagger TA -208

si-re-(7-10)DaggerTA -254

Table S5 The Total Electronic Energy (E0(gas) in au) and Gibbs Free Energy (G298(gas) in au) of Different Stationary Points Obtained at the B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory The Gibbs Free Energy of Different Stationary Points in the Condensed Phase (G298(in solvent) in au) are Obtained at the SMD(Toluene)M06LanL2DZ(Rh)6-31GB3LYPLanL2DZ(Rh)6-31G Level of Theory by Including Thermal and Entropic Corrections as Obtained from the Gas Phase Geometries

Stationary Points E0(gas) H298(gas) G298(gas) G298(in solvent) 1 -6076821244 -607511097 -607563177 -6071734882 2 -5154969217 -51532498 -51537418 -5150469541 3 -3127559309 -312735274 -3127407455 -3126830863

(R)-PPA -3222550671 -3222042658 -3222169558 -3220717269 [Rh2(OAc)4] -1133129934 -113289662 -113297512 -1132440516

TA -6073874288 -607260454 -607308186 -6070359961 N2 -1095207184 -109511813 -109533567 -1094622564 4 -174081914 -1740413039 -1740521573 -1739611371

(4-5)Dagger -1740801225 -1740397663 -1740503767 -1739593947

5 -1631308393 -1630914213 -1631017171 -163016901 (5-6)

Dagger -2146816951 -2146249476 -2146377523 -2145209682

6 -2146836965 -2146266687 -214639297 -2145226085 (6-7)

Dagger -2146830426 -214626472 -2146391306 -214522163

7 -2146854637 -2146284629 -2146410986 -2145242451 TA(6-7)

Dagger -2754241369 -2753546728 -2753704493 -2752261766

(R)-PPA(6-7)Dagger -536941607 -5368340504 -5368566597 -5365943577

((6-7))Dagger -2754241549 -2753549302 -2753696531 -27522543

TA((6-7))Dagger -3361654355 -3360832184 -3361010043 -3359292936

(6-7)Dagger -5369394529 -5368319532 -5368542021 -5365925856

(6-7)DaggerTA -5976811387 -5975607291 -5975859487 -5972968032

S14

7 -1013692892 -1013358545 -1013432926 -1012782428 7 -101370318 -1013368868 -1013442633 -1012789439

(6-8)Dagger -2146797391 -2146228739 -2146354732 -2145181305

TA(6-8)Dagger -275421771 -275352021 -2753675945 -2752229646

(R)-PPA(6-8)Dagger -5369389727 -5368311445 -5368538195 -5365913392

TA(6-8)Dagger -2754220266 -2753522515 -2753678193 -2752230746

(6-8)Dagger -2146800589 -214623158 -2146357533 -2145181785

(R)-PPA(6-8)Dagger -5369394648 -5368316109 -536854272 -5365914856

(6-9)Dagger -214678881 -2146220341 -2146349162 -2145174259

TA(6-9)Dagger -2754207853 -2753510541 -2753668363 -275222159

Type-I Transition States re-(7-11)

Dagger -4236260556 -4235421074 -4235595474 -4233496921

si-(7-11)Dagger -4236268311 -4235429131 -4235599926 -4233501417

re-re-(7-10)Dagger -7363837097 -7362785574 -7362994046 -7360328895

si-si-(7-10)Dagger -7363839186 -7362789665 -7362994029 -7360331463

re-si-(7-10)Dagger -7363842996 -7362792982 -7362996147 -7360331564

si-re-(7-10)Dagger -73638428 -7362793339 -7362997825 -7360336523

Type-II Transition States re-(7-11)

Dagger -536941297 -5368337704 -5368563558 -5365934489

si-(7-11)Dagger -5369423978 -536834982 -5368575349 -5365945761

re-re-(7-10)Dagger -8497002758 -8495717604 -8495972224 -8492781316

si-si-(7-10)Dagger -8496994535 -8495709447 -8495965862 -8492773514

re-si-(7-10)Dagger -8496997074 -8495711378 -8495965664 -849277028

si-re-(7-10)Dagger -8496997164 -8495711914 -8495968151 -8492776736

Type-II Transition States with Axial Ligand of Tartaric acid (TA) re-(7-11)

DaggerTA -5976830013 -5975626034 -5975883839 -5972981759

si-(7-11)DaggerTA -59768408 -5975637823 -5975892906 -5972990004

re-re-(7-10)DaggerTA -9104424645 -9103006363 -9103291077 -9099827333

si-si-(7-10)DaggerTA -9104411831 -9102998007 -9103286739 -9099821861

re-si-(7-10)DaggerTA -9104415671 -9103000229 -9103283014 -9099815978

si-re-(7-10)DaggerTA -9104413946 -9103000078 -9103288146 -9099823445

N-H Insertion Transition States interacting with imine (3) Type-I Transition States

re-(7-11)Dagger -7363827961

-7362779551

-7362990105 -7360317418

si-(7-11)Dagger -7363834631 -73627868 -736299481 -7360320086

Type-II Transition States

re-(7-11)Dagger -849698241 -8495698147 -849595798 -8492755027

si-(7-11)Dagger -8496988079 -8495705203 -8495969746 -8492763081

S15

Table S6 The Total Electronic Energy (E0(Toluene)) and Gibbs Free Energy (G298(in Toluene)) of Different Stationary Points Obtained at the SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory The Gibbs Free Energies in the Condensed Phase (G298(in solvent) in au) at the SMD(Toluene)M06def2-TZVP(Rh)6-31Glevel indicated as G(in

Toluene) is obtained by incorporating thermal and entropic corrections from the SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory

Stationary Points E0(Toluene) H298(Toluene) B3LYP

G298(Toluene)

M06 G298(in Toluene)

a

1 -6076894789 -607518421 -607569728 -607172706 2 -515509185 -515337151 -515384864 -5150454434 3 -3127576649 -3127370121 -3127425251 -3126831236

(R)-PPA -3222579845 -3222072254 -3222195929 -322071412

[Rh2(OAc)4] -113536814 -1135134801 -1135206882 -1134624351 N2 -1095151359 -109506225 -109527978 -109462251 4 -1743059278 -1742653165 -1742758552 -1741796807

(4-5)Dagger -1743042549 -1742638893 -1742742191 -1741782383

5 -1633557089 -1633162642 -1633261481 -1632357539 (5-6)

Dagger -2149069992 -2148502142 -2148626254 -2147395728

6 -2149088431 -2148518122 -2148642272 -2147412941 (6-7)

Dagger -214908378 -2148517698 -2148642439 -2147410052

(6-9)Dagger -2149047189 -2148478414 -2148602541 -2147357632

Type-II Transition States

re-(7-11)Dagger -5371689262 -5370614222 -5370835231 -5368119545

si-(7-11)Dagger -5371699453 -5370625438 -5370845689 -5368131177

re-re-(7-10)Dagger -8499291228 -8498005854 -8498256866 -8494966678

si-si-(7-10)Dagger -8499284276 -8497997719 -8498248849 -8494956077

re-si-(7-10)Dagger -849928564 -8498000415 -8498251981 -8494957268

S16

Optimized Cartesian Coordinates of Different Stationary Points obtained at B3LYP

LanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory -----------------------------------------------------------------------------

1 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-6076821244

Zero-point correction= 0158314 (HartreeParticle)

Thermal correction to Energy= 0170083

Thermal correction to Enthalpy= 0171028

Thermal correction to Gibbs Free Energy= 0118948

Sum of electronic and zero-point Energies= -607523810

Sum of electronic and thermal Energies= -607512041

Sum of electronic and thermal Enthalpies= -607511097

Sum of electronic and thermal Free Energies= -607563177

Cartesian Coordinates

6 -0500399 0402304 -0000062

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-----------------------------------------------------------------------------

2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-5154969217

Zero-point correction= 0160906 (HartreeParticle)

Thermal correction to Energy= 0170997

Thermal correction to Enthalpy= 0171941

Thermal correction to Gibbs Free Energy= 0122742

Sum of electronic and zero-point Energies= -515336016

Sum of electronic and thermal Energies= -515325925

Sum of electronic and thermal Enthalpies= -515324980

Sum of electronic and thermal Free Energies= -515374180

Cartesian Coordinates

S17

6 2779046 0017639 -0018352

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-----------------------------------------------------------------------------

3 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-31275593085

Zero-point correction= 0193215 (HartreeParticle)

Thermal correction to Energy= 0205624

Thermal correction to Enthalpy= 0206568

Thermal correction to Gibbs Free Energy= 0151854

Sum of electronic and zero-point Energies= -3127366094

Sum of electronic and thermal Energies= -3127353685

Sum of electronic and thermal Enthalpies= -3127352740

Sum of electronic and thermal Free Energies= -3127407455

Cartesian Coordinates

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6 -3544434 -0200861 -0083420

6 -4127819 1013170 0321350

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S18

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-----------------------------------------------------------------------------

(R)-PPA -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-3222550671

Zero-point correction= 0463984 (HartreeParticle)

Thermal correction to Energy= 0507069

Thermal correction to Enthalpy= 0508013

Thermal correction to Gibbs Free Energy= 0381113

Sum of electronic and zero-point Energies= -3222086687

Sum of electronic and thermal Energies= -3222043602

Sum of electronic and thermal Enthalpies= -3222042658

Sum of electronic and thermal Free Energies= -3222169558

Cartesian Coordinates

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S19

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-----------------------------------------------------------------------------

TA (Tartaric Acid) -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-6073874288

Zero-point correction= 0115860 (HartreeParticle)

Thermal correction to Energy= 0126031

Thermal correction to Enthalpy= 0126975

Thermal correction to Gibbs Free Energy= 0079243

Sum of electronic and zero-point Energies= -607271569

Sum of electronic and thermal Energies= -607261398

Sum of electronic and thermal Enthalpies= -607260454

Sum of electronic and thermal Free Energies= -607308186

Cartesian Coordinates

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S20

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-----------------------------------------------------------------------------

[Rh2(OAc)4] -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-11331299337

Zero-point correction= 0210586 (HartreeParticle)

Thermal correction to Energy= 0232369

Thermal correction to Enthalpy= 0233313

Thermal correction to Gibbs Free Energy= 0154814

Sum of electronic and zero-point Energies= -1132919348

Sum of electronic and thermal Energies= -1132897564

Sum of electronic and thermal Enthalpies= -1132896620

Sum of electronic and thermal Free Energies= -1132975120

Cartesian Coordinates

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S21

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-----------------------------------------------------------------------------

N2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-1095207184

Zero-point correction= 0005600 (HartreeParticle)

Thermal correction to Energy= 0007961

Thermal correction to Enthalpy= 0008905

Thermal correction to Gibbs Free Energy= -0012849

Sum of electronic and zero-point Energies= -109515118

Sum of electronic and thermal Energies= -109512758

Sum of electronic and thermal Enthalpies= -109511813

Sum of electronic and thermal Free Energies= -109533567

Cartesian Coordinates

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-----------------------------------------------------------------------------

4 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-17408191398

Zero-point correction= 0369815 (HartreeParticle)

Thermal correction to Energy= 0405156

Thermal correction to Enthalpy= 0406101

Thermal correction to Gibbs Free Energy= 0297567

Sum of electronic and zero-point Energies= -1740449324

Sum of electronic and thermal Energies= -1740413983

Sum of electronic and thermal Enthalpies= -1740413039

Sum of electronic and thermal Free Energies= -1740521573

Cartesian Coordinates

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S22

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1 0275987 -3849339 2646796

1 -0615284 -4330927 1201961

-----------------------------------------------------------------------------

(4-5)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-3985785 cm-1)

Electronic energy=-1740801225

Zero-point correction= 0367371 (HartreeParticle)

Thermal correction to Energy= 0402618

Thermal correction to Enthalpy= 0403562

Thermal correction to Gibbs Free Energy= 0297458

Sum of electronic and zero-point Energies= -1740433854

Sum of electronic and thermal Energies= -1740398607

Sum of electronic and thermal Enthalpies= -1740397663

Sum of electronic and thermal Free Energies= -1740503767

Cartesian Coordinates

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S23

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-----------------------------------------------------------------------------

5 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-16313083925

Zero-point correction= 0360004 (HartreeParticle)

S24

Thermal correction to Energy= 0393235

Thermal correction to Enthalpy= 0394180

Thermal correction to Gibbs Free Energy= 0291221

Sum of electronic and zero-point Energies= -1630948388

Sum of electronic and thermal Energies= -1630915157

Sum of electronic and thermal Enthalpies= -1630914213

Sum of electronic and thermal Free Energies= -1631017171

Cartesian Coordinates

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S25

1 0198943 -3531453 3063438

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-----------------------------------------------------------------------------

(5-6)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1480310 cm-1)

Electronic energy=-21468169509

Zero-point correction= 0522932 (HartreeParticle)

Thermal correction to Energy= 0566531

Thermal correction to Enthalpy= 0567475

Thermal correction to Gibbs Free Energy= 0439427

Sum of electronic and zero-point Energies= -2146294019

Sum of electronic and thermal Energies= -2146250420

Sum of electronic and thermal Enthalpies= -2146249476

Sum of electronic and thermal Free Energies= -2146377523

Cartesian Coordinates

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S26

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-----------------------------------------------------------------------------

6 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-21468369648

Zero-point correction= 0526055 (HartreeParticle)

Thermal correction to Energy= 0569334

Thermal correction to Enthalpy= 0570278

Thermal correction to Gibbs Free Energy= 0443995

Sum of electronic and zero-point Energies= -2146310910

Sum of electronic and thermal Energies= -2146267631

Sum of electronic and thermal Enthalpies= -2146266687

Sum of electronic and thermal Free Energies= -2146392970

Cartesian Coordinates

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S27

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S28

1 4168420 3387175 -2167255

6 2342667 2322598 3390585

1 2139062 3336337 3031161

1 1529640 2044082 4066513

1 3294703 2309539 3920719

-----------------------------------------------------------------------------

(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-9958299 cm-1)

Electronic energy=-21468304255

Zero-point correction= 0521830 (HartreeParticle)

Thermal correction to Energy= 0564762

Thermal correction to Enthalpy= 0565706

Thermal correction to Gibbs Free Energy= 0439119

Sum of electronic and zero-point Energies= -2146308596

Sum of electronic and thermal Energies= -2146265664

Sum of electronic and thermal Enthalpies= -2146264720

Sum of electronic and thermal Free Energies= -2146391306

Cartesian Coordinates

6 -0378530 1615399 -0595021

6 0253096 2199167 -1775320

8 -0120783 1766560 -2904508

45 1185938 -0049740 -0089065

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6 -0245997 4147612 2246566

1 0840557 3867368 0421796

6 -1973089 2545791 2720490

S29

1 -2226386 0975182 1293394

6 -1259422 3686475 3088061

1 0325155 5031593 2517502

1 -2758648 2161211 3365752

1 -1485603 4204262 4015594

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1 -7806667 -2924754 -1553609

1 -7042527 -1633317 2478203

1 -8111858 -3222475 0894442

-----------------------------------------------------------------------------

TA(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8724055 cm-1)

Electronic energy=-27542413691

Zero-point correction= 0638723 (HartreeParticle)

Thermal correction to Energy= 0693697

Thermal correction to Enthalpy= 0694641

Thermal correction to Gibbs Free Energy= 0536876

Sum of electronic and zero-point Energies= -2753602646

Sum of electronic and thermal Energies= -2753547672

Sum of electronic and thermal Enthalpies= -2753546728

Sum of electronic and thermal Free Energies= -2753704493

Cartesian Coordinates

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45 0344510 -1075666 -0209277

S30

8 -0282265 -2830496 0657549

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S31

6 6310082 5437643 -1202229

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6 -8246782 1951351 0576773

8 -8900317 2564828 -0232961

8 -8606715 1802617 1857165

1 -7902706 1282548 2291008

-----------------------------------------------------------------------------

(R)-PPA(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-9881507 cm-1)

Electronic energy=-53694160703

Zero-point correction= 0987729 (HartreeParticle)

Thermal correction to Energy= 1074622

Thermal correction to Enthalpy= 1075566

Thermal correction to Gibbs Free Energy= 0849473

Sum of electronic and zero-point Energies= -5368428341

Sum of electronic and thermal Energies= -5368341448

Sum of electronic and thermal Enthalpies= -5368340504

Sum of electronic and thermal Free Energies= -5368566597

Cartesian Coordinates

7 -5437876 0221282 1404694

6 -6837565 0600838 1396054

8 -6955342 1768972 0756348

6 -5097648 -1236043 1301056

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S32

8 -1065885 -1892083 -1868601

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S33

6 4441371 2468525 -0106498

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S34

9 0494942 -4803809 -0649273

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6 -0049511 6124609 2034168

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9 0806988 5872477 -3525464

9 0621106 3710603 -3454684

-----------------------------------------------------------------------------

((6-7))Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6660393 cm-1)

Electronic energy=-27542415494

Zero-point correction= 0637863 (HartreeParticle)

Thermal correction to Energy= 0691303

Thermal correction to Enthalpy= 0692247

Thermal correction to Gibbs Free Energy= 0545018

Sum of electronic and zero-point Energies= -2753603686

Sum of electronic and thermal Energies= -2753550247

Sum of electronic and thermal Enthalpies= -2753549302

Sum of electronic and thermal Free Energies= -2753696531

Cartesian Coordinates

6 -0708104 1712637 0949264

6 -0803071 1331284 2330904

8 -0047715 0541744 2997768

45 -1828649 -0145870 -0064221

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6 -2104093 1305021 4313704

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S35

6 -2760601 3204335 0767310

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6 -1441839 4952908 -0946466

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1 5626990 -2454454 -1213608

S36

-----------------------------------------------------------------------------

TA((6-7))Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2129487 cm-1)

Electronic energy=-33616543545

Zero-point correction= 0755814 (HartreeParticle)

Thermal correction to Energy= 0821226

Thermal correction to Enthalpy= 0822171

Thermal correction to Gibbs Free Energy= 0644312

Sum of electronic and zero-point Energies= -3360898540

Sum of electronic and thermal Energies= -3360833128

Sum of electronic and thermal Enthalpies= -3360832184

Sum of electronic and thermal Free Energies= -3361010043

Cartesian Coordinates

6 -1875958 -2419691 0366205

6 -1974412 -2594388 1771453

8 -2346464 -1750836 2671701

45 0413421 -1371276 0304592

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S37

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S38

6 8527503 2749879 -0491443

8 8681918 3937462 -0333674

8 9491815 1929187 -0922660

1 9099955 1036196 -0980541

-----------------------------------------------------------------------------

(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6222485 cm-1)

Electronic energy=-53693945293

Zero-point correction= 0987340 (HartreeParticle)

Thermal correction to Energy= 1074053

Thermal correction to Enthalpy= 1074998

Thermal correction to Gibbs Free Energy= 0852508

Sum of electronic and zero-point Energies= -5368407189

Sum of electronic and thermal Energies= -5368320476

Sum of electronic and thermal Enthalpies= -5368319532

Sum of electronic and thermal Free Energies= -5368542021

Cartesian Coordinates

7 1018033 0172791 0998849

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8 1097402 -0276740 3198041

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1 -0612769 2082703 1771292

S39

6 -0181742 5177152 0455708

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1 -0521633 6199808 0589662

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1 -3425154 -5766557 1182464

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1 -6614504 -3235218 -1943865

6 -8525193 -0962312 -3615373

6 -8032614 0201111 -3071491

1 -9306722 -0927402 -4368446

1 -8415569 1166513 -3391652

S40

6 -7904390 -3960079 1575301

6 -7128569 -3041665 0903292

1 -8942659 -3727703 1793456

1 -7558619 -2094175 0602199

6 -7362484 -5199041 1991785

6 -6039779 -5482047 1743990

1 -7988067 -5915460 2515712

1 -5603731 -6421541 2073509

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8 -2706059 -1755934 -0795241

15 -2365367 -0281549 -0124107

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6 -4924187 2636807 -0074341

6 -4591516 3709646 -0910604

6 -4844760 2816248 1314660

6 -4208373 4938573 -0370231

6 -4474689 4049773 1847465

6 -4159145 5120685 1010063

6 -1554083 -4201573 0070775

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6 -1097438 -4815420 -1103086

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1 -1794299 -5022979 -1907577

1 2188451 -5227539 -0302694

1 -4610613 3577440 -1986614

1 -5091842 1997100 1979304

1 -3872088 6078299 1427428

6 -4362241 4219456 3338745

6 -3896494 6093904 -1284520

9 -5010258 6807433 -1575773

9 -4652841 5480722 3723933

9 -5185412 3386328 4008455

9 -3103338 3959095 3776961

9 -3016942 6954156 -0723564

9 -3376512 5681529 -2458393

6 1667161 -3977947 2056819

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9 1715328 -6683163 -2314626

9 -0229532 -6349637 -3240595

9 1298810 -4804036 -3321785

-----------------------------------------------------------------------------

(6-7)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-3995958 cm-1)

Electronic energy=-59768113872

Zero-point correction= 1104522 (HartreeParticle)

Thermal correction to Energy= 1203152

Thermal correction to Enthalpy= 1204096

S41

Thermal correction to Gibbs Free Energy= 0951900

Sum of electronic and zero-point Energies= -5975706865

Sum of electronic and thermal Energies= -5975608235

Sum of electronic and thermal Enthalpies= -5975607291

Sum of electronic and thermal Free Energies= -5975859487

Cartesian Coordinates

7 -0145821 0099970 1177967

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8 -0148818 -0228360 3401206

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S42

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6 -5828242 2880719 -0282403

S43

6 -5452172 3982214 -1064662

6 -5758482 2995551 1113761

6 -5037662 5171616 -0466261

6 -5346830 4189430 1705244

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6 -0983074 -5358372 -0814185

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1 -6036718 2157027 1739846

1 -4671499 6212901 1386625

6 -5221564 4280550 3202089

6 -4671569 6364541 -1309475

9 -5684429 7261769 -1361120

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9 -6058393 3434530 3837123

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6 0128917 -3708793 2390897

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9 -0584868 -3339092 3473028

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-----------------------------------------------------------------------------

7 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-10137031797

Zero-point correction= 0313425 (HartreeParticle)

S44

Thermal correction to Energy= 0333368

Thermal correction to Enthalpy= 0334312

Thermal correction to Gibbs Free Energy= 0260547

Sum of electronic and zero-point Energies= -1013389755

Sum of electronic and thermal Energies= -1013369812

Sum of electronic and thermal Enthalpies= -1013368868

Sum of electronic and thermal Free Energies= -1013442633

Cartesian Coordinates

6 1958158 -0328915 0244868

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8 1824584 -2724352 0230438

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1 -2783425 -2081877 -0192600

1 -2634105 -1111602 -1663803

6 -4032711 -0315388 -0217138

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6 -4498897 0727034 -1027777

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1 -4388461 -1450858 1578830

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1 -3954214 0985991 -1932248

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1 -6442743 -0206175 2192123

1 -6007122 2235003 -1322999

1 -7256569 1641131 0742103

1 0978214 -2581442 -0284143

-----------------------------------------------------------------------------

7 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-10136928918

Zero-point correction= 0313090 (HartreeParticle)

S45

Thermal correction to Energy= 0333403

Thermal correction to Enthalpy= 0334347

Thermal correction to Gibbs Free Energy= 0259966

Sum of electronic and zero-point Energies= -1013379802

Sum of electronic and thermal Energies= -1013359489

Sum of electronic and thermal Enthalpies= -1013358545

Sum of electronic and thermal Free Energies= -1013432926

Cartesian Coordinates

6 -1966382 0359828 0287872

6 -2163797 1705424 0240034

8 -3347655 2306607 -0039702

8 -1169845 2571603 0470570

6 -1039012 3675264 -0446918

1 -0198898 4261822 -0074145

1 -1944046 4286354 -0459392

1 -0813218 3295358 -1446381

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1 5399870 0485228 2597580

1 6980365 -1792395 -0690554

1 7273167 -0781155 1562850

1 -3963764 1636324 -0372913

-----------------------------------------------------------------------------

(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1104784 cm-1)

Electronic energy=-21467973913

Zero-point correction= 0524914 (HartreeParticle)

S46

Thermal correction to Energy= 0567708

Thermal correction to Enthalpy= 0568653

Thermal correction to Gibbs Free Energy= 0442659

Sum of electronic and zero-point Energies= -2146272477

Sum of electronic and thermal Energies= -2146229683

Sum of electronic and thermal Enthalpies= -2146228739

Sum of electronic and thermal Free Energies= -2146354732

Cartesian Coordinates

6 3403513 -2201751 -0845733

8 2581541 -2019079 0109807

45 1738919 -0129892 0362952

8 3359321 0443495 1472143

6 4365782 0957928 0888259

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6 -1355011 -0706690 1816458

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1 -1359571 3532100 3670573

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1 -5247040 -2852618 -1566290

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6 -6239311 -0517931 -2309260

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6 -6906596 0678073 -2575514

1 -5939364 -1165403 -3129673

S47

6 -7011567 1141531 -0203627

1 -6131819 -0342518 1088095

6 -7291398 1509547 -1522253

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6 -0805370 -0972447 -3115014

1 -1767300 -0975363 -2598910

1 -0850811 -0325740 -3992535

1 -0590030 -1990499 -3457769

-----------------------------------------------------------------------------

TA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-751127 cm-1)

Electronic energy=-27542177098

Zero-point correction= 0641985 (HartreeParticle)

Thermal correction to Energy= 0696556

Thermal correction to Enthalpy= 0697500

Thermal correction to Gibbs Free Energy= 0541765

Sum of electronic and zero-point Energies= -2753575724

Sum of electronic and thermal Energies= -2753521154

Sum of electronic and thermal Enthalpies= -2753520210

Sum of electronic and thermal Free Energies= -2753675945

Cartesian Coordinates

6 1707046 -2129316 -2338884

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45 0119256 -1704749 0062256

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8 -2225753 -3493408 0388906

S48

8 -2902856 -2982112 -1745042

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1 2341725 -5071411 2124254

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6 6574889 2059373 -0534220

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6 5774816 2420883 0721956

S49

1 6434165 2268646 1587753

8 5347640 3769828 0617345

1 5027916 4049277 1485329

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8 8600123 3087707 0253618

8 7865304 3687903 -1779851

1 7079712 3450462 -2309469

-----------------------------------------------------------------------------

(R)-PPA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-650225 cm-1)

Electronic energy=-53693897274

Zero-point correction= 0990405 (HartreeParticle)

Thermal correction to Energy= 1077338

Thermal correction to Enthalpy= 1078282

Thermal correction to Gibbs Free Energy= 0851532

Sum of electronic and zero-point Energies= -5368399323

Sum of electronic and thermal Energies= -5368312390

Sum of electronic and thermal Enthalpies= -5368311445

Sum of electronic and thermal Free Energies= -5368538195

Cartesian Coordinates

6 2392666 0360472 0901233

8 3070084 -0686140 0625161

45 2230135 -2124565 -0704336

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1 5025233 -0785721 1326354

1 5311218 -2294997 1965952

S50

6 6131831 -1493253 -1120279

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6 6570790 -0152712 -1020152

6 6591236 -1366231 -3515115

1 5798995 -3099376 -2521328

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1 6567187 0366692 -0065387

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6 7940161 0640227 3255534

1 7519551 1056359 4171789

1 8646130 -0156003 3495793

6 8552901 1703904 2388251

6 8211523 3049431 2573217

6 9461253 1357799 1376939

6 8769217 4037990 1761996

1 7510007 3323696 3357374

6 10013502 2345673 0562484

1 9725496 0315268 1226658

6 9669634 3686124 0754795

1 8501588 5079204 1915643

1 10713399 2068992 -0220082

1 10104049 4454538 0121962

6 3065103 1425858 1741127

1 2334147 1932943 2371764

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6 -0511582 -4060647 -3404557

1 0254363 -4673655 -3880543

1 -1203481 -4712110 -2863735

1 -1088714 -3510371 -4149858

6 -0366070 -3376660 2599931

1 -1384190 -3723346 2406427

1 0260720 -4214970 2902716

1 -0418794 -2649320 3416992

6 2888213 0622102 -3958097

1 3967916 0469046 -3980362

1 2452330 0227213 -4882241

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6 -7733423 0809067 1557182

6 -7218928 -0499457 1383488

6 -6041013 -0737954 0703994

6 -5365050 0382337 0143449

6 -5840917 1681436 0226176

6 -7033563 1924816 0991382

1 -7768971 -1336280 1804989

6 -4809863 4702255 -1953367

6 -3467041 4842398 -1519808

6 -2904780 3978026 -0603607

6 -3729406 2944029 -0083214

6 -5064500 2784008 -0413805

6 -5626040 3656316 -1409155

1 -2865677 5649245 -1929570

6 -7435933 4349366 -2886221

6 -6943260 3498447 -1921481

S51

1 -8442776 4204424 -3266530

1 -7560620 2688356 -1552363

6 -6641607 5404828 -3392714

6 -5354963 5571958 -2936540

1 -7045275 6070851 -4149298

1 -4727424 6366395 -3331483

6 -8675677 3416825 1999656

6 -7531678 3230668 1255229

1 -9032559 4424259 2192288

1 -6994608 4089594 0871564

6 -9386856 2310703 2521749

6 -8920151 1035209 2306364

1 -10290732 2472859 3101102

1 -9445410 0177385 2717752

8 -3140915 2028866 0798244

8 -4169063 0139616 -0531610

15 -2757530 0590351 0145822

8 -1689067 0603123 -0888186

8 -2524340 -0281241 1432583

1 -1753046 -0924784 1320409

6 -1486149 4118131 -0174936

6 -0451521 4065543 -1118902

6 -1166093 4320656 1172835

6 0873470 4231707 -0718447

6 0161077 4499197 1563793

6 1185955 4466341 0620384

6 -5495968 -2116869 0590376

6 -5378411 -2913045 1737471

6 -5112874 -2657974 -0645921

6 -4891228 -4218097 1650179

6 -4639302 -3967101 -0726901

6 -4523171 -4756179 0418069

1 -5650062 -2505036 2704695

1 -5180207 -2056971 -1544650

1 -4147893 -5770271 0350743

1 -0679830 3867832 -2159398

1 -1953254 4353093 1917149

1 2214829 4618627 0926059

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9 1575204 3942511 -2969895

9 1581099 5453166 3200311

9 -0519897 5197227 3723285

9 0791247 3469174 3599368

9 2751208 5270612 -1705811

9 2848090 3125041 -1402160

6 -4682050 -5021497 2905527

6 -4312045 -4560214 -2072748

9 -5565131 -4689587 3870269

9 -4794583 -6346592 2681604

9 -3442621 -4814703 3422069

9 -3358265 -5518518 -1974035

9 -5395104 -5144944 -2632086

9 -3869179 -3630271 -2940916

-----------------------------------------------------------------------------

S52

TA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-499597 cm-1)

Electronic energy=-27542202655

Zero-point correction= 0642154 (HartreeParticle)

Thermal correction to Energy= 0696806

Thermal correction to Enthalpy= 0697750

Thermal correction to Gibbs Free Energy= 0542073

Sum of electronic and zero-point Energies= -2753578111

Sum of electronic and thermal Energies= -2753523460

Sum of electronic and thermal Enthalpies= -2753522515

Sum of electronic and thermal Free Energies= -2753678193

Cartesian Coordinates

6 -1177050 -0444000 3064220

8 -0012192 -0415422 2553494

45 0186497 -0147397 0525506

8 0119762 -2223081 0252643

6 -0979913 -2819136 0137293

8 -2134258 -2242053 0170098

45 -2223528 -0164266 0372217

8 -2190939 1881065 0561765

6 -1065946 2458580 0736642

8 0065743 1884069 0786640

8 0227278 0122627 -1550239

6 -0873680 0125956 -2203511

8 -2025861 0019707 -1691176

8 -2276806 -0361548 2426788

6 3231328 1131361 -0373879

6 3391874 0156577 0628621

8 3340844 -1076586 0398175

8 3620983 0632614 1888645

7 3002920 0498672 -1701710

1 3262707 1199261 -2407062

6 3768024 -0756581 -2041273

8 3211553 -1658216 -2605844

8 5051985 -0562831 -1816877

6 3227674 2579029 -0360112

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6 2692580 3328161 -1439215

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6 2725250 4723585 -1455973

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6 3269396 5433592 -0388086

1 4211761 5246400 1543434

1 2304667 5252990 -2307467

1 3292526 6519042 -0396761

1 2002162 0253963 -1861303

6 3592629 -0343510 2935269

1 3856687 0200765 3843587

1 2592886 -0774824 3036340

1 4313598 -1144615 2754372

6 -7233058 0273774 -0184299

1 -7141337 0505492 0886940

8 -6594102 1252868 -0979999

S53

1 -5659746 1278551 -0720502

6 -6691336 -1143156 -0404161

1 -7233008 -1812065 0279027

8 -6891662 -1502458 -1761242

1 -6750543 -2454835 -1842701

6 -5195611 -1228325 -0095662

8 -4522973 -0230629 0181926

8 -4724848 -2451708 -0204666

1 -3732335 -2483281 -0070562

6 -8734631 0286439 -0515057

8 -9510838 -0465549 0024360

8 -9098632 1200529 -1421018

1 -8284768 1656550 -1710231

6 -1264575 -0556528 4568597

1 -1229839 0450638 4997771

1 -2206011 -1023044 4861570

1 -0414664 -1121033 4955150

6 -1077325 3957024 0923702

1 -1032364 4177630 1995555

1 -0194080 4394129 0453986

1 -1992837 4387105 0515912

6 -0976989 -4316658 -0051076

1 -1536698 -4788867 0761906

1 -1480467 -4569671 -0989058

1 0045526 -4691989 -0066232

6 -0779461 0284646 -3703255

1 -0464055 1307027 -3936757

1 -0025147 -0399575 -4100635

1 -1745936 0095269 -4169657

6 5918524 -1725505 -2031469

1 6292956 -1667222 -3057229

1 5295919 -2617395 -1934471

6 7034402 -1693805 -1025828

6 6743408 -1793282 0342449

6 8365054 -1595669 -1443136

6 7778275 -1792524 1275405

1 5705250 -1853524 0659813

6 9401384 -1604896 -0506803

1 8593227 -1513166 -2503125

6 9108306 -1702105 0853393

1 7549168 -1865388 2334760

1 10432522 -1530939 -0839939

1 9912298 -1705649 1583936

-----------------------------------------------------------------------------

(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-708180 cm-1)

Electronic energy=-21468005889

Zero-point correction= 0525340 (HartreeParticle)

Thermal correction to Energy= 0568064

Thermal correction to Enthalpy= 0569008

Thermal correction to Gibbs Free Energy= 0443056

Sum of electronic and zero-point Energies= -2146275249

Sum of electronic and thermal Energies= -2146232525

Sum of electronic and thermal Enthalpies= -2146231580

S54

Sum of electronic and thermal Free Energies= -2146357533

Cartesian Coordinates

6 -2970566 -0846682 2527990

8 -1747172 -0691502 2207390

45 -1283975 -0327310 0236679

8 -1132842 -2363227 -0094819

6 -2177843 -3019834 -0397925

8 -3349643 -2536850 -0545963

45 -3619239 -0513581 -0275622

8 -3788570 1525670 0011297

6 -2749401 2177944 0358358

8 -1588913 1688223 0538703

8 -0961719 0041666 -1789280

6 -1949763 -0006505 -2606938

8 -3152438 -0209691 -2278405

8 -3960458 -0825743 1727895

6 1756087 1251776 -0167331

6 1828398 0196044 0762432

8 1836370 -1012412 0422056

8 1904531 0565531 2074661

7 1714184 0730437 -1559317

1 1989557 1508576 -2170590

6 2600723 -0434583 -1924451

8 2183537 -1286626 -2660432

8 3824622 -0219274 -1488095

6 1717498 2692706 -0031883

6 2128276 3351642 1155396

6 1281576 3523804 -1095659

6 2116750 4737183 1251059

1 2464126 2755362 1993034

6 1291043 4915776 -0995187

1 0866185 3090979 -2004538

6 1709576 5539342 0178160

1 2446551 5201766 2177072

1 0950441 5510209 -1839434

1 1713675 6621917 0260575

1 0756181 0428219 -1847512

6 1794824 -0496979 3028290

1 1956997 -0028496 4000466

1 0799662 -0949068 2993703

1 2547145 -1269649 2852652

6 -3274638 -1042012 3994602

1 -3379278 -0058545 4465398

1 -4211653 -1586311 4118199

1 -2453002 -1567491 4483870

6 -2904587 3660559 0602363

1 -3062453 3825965 1673557

1 -1990362 4181857 0312856

1 -3767677 4048147 0059617

6 -2025239 -4513130 -0570831

1 -2189242 -4997652 0397806

1 -2769311 -4891513 -1273365

1 -1014952 -4750851 -0906467

6 -1636030 0215876 -4067329

1 -1439463 1280397 -4235183

S55

1 -0738271 -0343585 -4341776

1 -2479388 -0088330 -4686950

6 4786516 -1300099 -1725548

1 5320588 -1058798 -2648702

1 4214218 -2217293 -1879817

6 5718355 -1397947 -0550788

6 5212092 -1708081 0719790

6 7094374 -1218684 -0720816

6 6080761 -1835468 1801808

1 4139055 -1827279 0848827

6 7963963 -1356270 0363425

1 7488991 -0972903 -1703837

6 7457339 -1664056 1625940

1 5685059 -2072209 2785399

1 9031888 -1218039 0221536

1 8131123 -1768453 2471650

-----------------------------------------------------------------------------

(R)-PPA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-414624 cm-1)

Electronic energy=-53693946481

Zero-point correction= 0990776 (HartreeParticle)

Thermal correction to Energy= 1077595

Thermal correction to Enthalpy= 1078539

Thermal correction to Gibbs Free Energy= 0851928

Sum of electronic and zero-point Energies= -5368403872

Sum of electronic and thermal Energies= -5368317053

Sum of electronic and thermal Enthalpies= -5368316109

Sum of electronic and thermal Free Energies= -5368542720

Cartesian Coordinates

6 -1184741 -2415891 1866165

8 -2361106 -1963161 1692463

45 -2686130 -0604460 0187532

8 -2348374 0956315 1544484

6 -1182318 1342232 1803585

8 -0117327 0881935 1233529

45 -0307979 -0607450 -0235223

8 -0626912 -2070431 -1634805

6 -1804934 -2539905 -1776593

8 -2842914 -2147531 -1156502

8 -2876856 0746410 -1384708

6 -1824966 1207530 -1955601

8 -0640633 0868158 -1674968

8 -0140342 -2051132 1233743

6 -6003579 -0571268 -0966090

6 -5960637 -0480573 0436701

8 -5666706 0578926 1042551

8 -6268642 -1625910 1117916

7 -5644755 0732575 -1583899

1 -5970135 0696521 -2557273

6 -6213895 1993856 -0987310

8 -5534727 2983365 -0932048

8 -7504875 1845197 -0769367

S56

6 -6307928 -1648862 -1883623

6 -7012915 -2810046 -1474334

6 -5933020 -1589274 -3250243

6 -7325799 -3818964 -2375999

1 -7315344 -2897810 -0439432

6 -6269389 -2599877 -4152019

1 -5312575 -0774855 -3621863

6 -6970028 -3726410 -3727027

1 -7871991 -4689275 -2020238

1 -5960755 -2506909 -5190485

1 -7227781 -4516752 -4425476

1 -4611902 0898459 -1601761

6 -6006979 -1598999 2524186

1 -6395559 -2543372 2909279

1 -4931839 -1534240 2717432

1 -6509058 -0758208 3008914

6 -1016114 -3512286 2891084

1 -1007404 -4469451 2358963

1 -0065181 -3404481 3414442

1 -1850071 -3508433 3593577

6 -1970703 -3677276 -2755475

1 -1560232 -4584737 -2303173

1 -3025257 -3826552 -2987889

1 -1398223 -3470903 -3662752

6 -0985744 2406878 2854842

1 -0432939 1980690 3698619

1 -0391960 3234308 2457811

1 -1951997 2772444 3200859

6 -2040557 2214876 -3059837

1 -2354296 1682794 -3965006

1 -2837163 2907344 -2776980

1 -1120629 2755708 -3272842

6 -8180324 2976345 -0130404

1 -8620876 3582596 -0926926

1 -7416424 3568102 0378708

6 -9225038 2453845 0815509

6 -8848456 1639444 1893395

6 -10568809 2801696 0649502

6 -9813139 1183451 2789598

1 -7804511 1356450 2005615

6 -11532336 2351193 1554721

1 -10864423 3427690 -0189134

6 -11154984 1540749 2625294

1 -9518659 0548828 3620635

1 -12573811 2628184 1418952

1 -11902909 1185412 3328539

6 7288713 3007492 0675818

6 6101668 3764257 0514799

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6 5805080 -3130227 -1338442

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6 5086647 -1217748 -0089690

S57

6 6037505 -0391472 -0664296

6 6880177 -0939403 -1692522

1 5739375 -4187213 -1581304

6 8572858 -0717630 -3431421

6 7796980 -0152888 -2443185

1 9260686 -0094765 -3995607

1 7874726 0908296 -2239290

6 8477767 -2098370 -3724604

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1 9099780 -2530629 -4502530

1 7489121 -3942364 -3260675

6 9601357 1470980 1095250

6 8483107 0872901 0557293

1 10491613 0876917 1279337

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6 9600566 2848741 1416978

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1 10491632 3307547 1834605

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8 4184129 -0666855 0828423

8 3777344 1250287 -0770697

15 2974172 0204442 0183752

8 1985896 -0550111 -0635456

8 2443333 0981113 1440578

1 1432604 1030733 1467106

6 3950932 -3448520 0308961

6 2987785 -4154360 -0424952

6 3967872 -3574007 1703163

6 2075109 -4981636 0227631

6 3059191 -4413846 2347632

6 2115548 -5129437 1614189

6 3690388 4005394 -0077350

6 3244829 4766234 1011248

6 2954800 4043510 -1271081

6 2091661 5546258 0908216

6 1811209 4834826 -1370422

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1 3789554 4734109 1948250

1 3272546 3452695 -2121621

1 0475030 6196396 -0362284

1 2936723 -4037301 -1500888

1 4700703 -3028892 2286826

1 1420047 -5791184 2117491

6 3057303 -4500327 3850188

6 1011585 -5723308 -0536673

9 1093046 -5523912 -1866353

9 2622705 -5702501 4284767

9 4284976 -4294372 4370604

9 2238857 -3566220 4398495

9 1085388 -7056218 -0318562

9 -0233153 -5341814 -0148444

6 1575903 6279767 2117371

6 1078540 4927298 -2683089

9 2573229 6640796 2951638

9 0897815 7395322 1778781

9 0724049 5505188 2836555

9 -0241757 5157826 -2503174

S58

9 1553626 5935396 -3448141

9 1196745 3792373 -3407529

-----------------------------------------------------------------------------

(6-9)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-396658 cm-1)

Electronic energy=-21467888104

Zero-point correction= 0524352 (HartreeParticle)

Thermal correction to Energy= 0567526

Thermal correction to Enthalpy= 0568470

Thermal correction to Gibbs Free Energy= 0439649

Sum of electronic and zero-point Energies= -2146264459

Sum of electronic and thermal Energies= -2146221285

Sum of electronic and thermal Enthalpies= -2146220341

Sum of electronic and thermal Free Energies= -2146349162

Cartesian Coordinates

7 2353784 1083206 1383783

6 2647493 -0111798 0517335

8 3967323 -0215556 0419764

6 1155876 1905196 1080622

6 0340066 2089210 2240603

8 0769539 1233852 3283588

6 -0069707 1192834 4440328

8 1797679 -0816787 0068035

8 -0596891 2852201 2412593

8 -1820515 1504932 -0821240

6 -2950316 1585057 -1397170

8 -3798552 0641815 -1515699

45 -3350035 -1184403 -0666960

8 -2803143 -2973002 0213878

6 -1653100 -3066502 0751135

8 -0780985 -2145309 0828208

45 -1228432 -0279965 0017461

8 -2123329 0224115 1814863

6 -3371969 0029745 1962198

8 -4147727 -0527792 1121944

8 -0483217 -0863078 -1831139

6 -1251969 -1467285 -2642722

8 -2470964 -1774038 -2438573

1 2138091 0735749 2344219

1 0497391 0664451 5209072

1 -0992286 0655586 4209959

1 -0311894 2205296 4770233

6 1312602 2852647 -0010683

6 0358709 3876259 -0235964

6 2429315 2812184 -0877116

6 0531005 4797557 -1260946

1 -0503009 3929357 0415308

6 2587562 3741030 -1908166

1 3199105 2051878 -0767291

6 1643111 4743422 -2110167

1 -0214748 5577064 -1397738

1 3461244 3674622 -2551727

S59

1 1766167 5467241 -2910260

1 3223013 1636839 1425351

6 4451080 -1353450 -0387183

1 3976322 -2256115 0003146

1 4104206 -1189630 -1410111

6 5945718 -1394589 -0281521

6 6562641 -2160835 0715570

6 6740397 -0656856 -1168301

6 7952560 -2188515 0826390

1 5951598 -2740223 1403180

6 8130351 -0682606 -1058300

1 6268106 -0063763 -1947250

6 8737420 -1448401 -0060404

1 8422240 -2789105 1599585

1 8738787 -0110191 -1751977

1 9820007 -1472158 0022788

6 -3980831 0491147 3267619

1 -3751001 -0240720 4049691

1 -3540671 1448096 3555464

1 -5064047 0574780 3174330

6 -1280471 -4417792 1322876

1 -0538250 -4305506 2114537

1 -2169892 -4927968 1696334

1 -0846964 -5030431 0524906

6 -3331874 2930982 -1969502

1 -3946558 3463028 -1235399

1 -2436979 3521347 -2168995

1 -3925375 2799851 -2876212

6 -0674385 -1830565 -3993261

1 -0808807 -0981733 -4672425

1 0394760 -2030831 -3906214

1 -1197466 -2691985 -4410945

-----------------------------------------------------------------------------

TA(6-9)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-281289 cm-1)

Electronic energy=-27542078531

Zero-point correction= 0641462 (HartreeParticle)

Thermal correction to Energy= 0696368

Thermal correction to Enthalpy= 0697312

Thermal correction to Gibbs Free Energy= 0539490

Sum of electronic and zero-point Energies= -2753566391

Sum of electronic and thermal Energies= -2753511485

Sum of electronic and thermal Enthalpies= -2753510541

Sum of electronic and thermal Free Energies= -2753668363

Cartesian Coordinates

7 -4212677 1153826 -0796777

6 -3952257 -0302524 -1058037

8 -5073285 -0967565 -0808074

6 -3250379 1922675 0049256

6 -2752378 3070421 -0644461

8 -3086478 3007795 -2016714

6 -2503665 4028250 -2832716

S60

8 -2906491 -0709758 -1463331

8 -2125974 4022928 -0207025

8 -0078118 1642316 1418537

6 1023898 1676476 2046772

8 2124585 1160504 1659959

45 2165762 0207096 -0155446

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45 -0191470 0699968 -0398293

8 0362163 2445208 -1366999

6 1595410 2729551 -1477919

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8 -0577227 -1095582 0573872

6 0396846 -1819062 0947011

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1 -4129861 1645902 -1712083

1 -2908464 3879389 -3835357

1 -1416782 3921358 -2838172

1 -2767003 5020212 -2457677

6 -3488488 1837873 1483704

6 -2905338 2768418 2379973

6 -4330549 0849403 2043258

6 -3167601 2707137 3742835

1 -2257668 3534409 1976594

6 -4582630 0796893 3416389

1 -4797981 0093048 1419785

6 -4006845 1723622 4280459

1 -2713812 3446635 4398543

1 -5238202 0021038 3804266

1 -4203319 1683980 5347760

1 -5179836 1231707 -0449005

6 -4995780 -2429560 -0994738

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6 -6268055 -3029689 -0477250

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6 -6396532 -3345433 0881840

6 -8535027 -3806615 -0852796

1 -7250701 -3026394 -2396498

6 -7585783 -3884518 1370800

1 -5562020 -3169149 1555794

6 -8656161 -4115525 0503493

1 -9364070 -3989413 -1529848

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1 -9581084 -4539352 0883424

6 1933078 4036752 -2160996

1 1763733 3933632 -3238133

1 1270171 4822082 -1790957

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6 0998646 -1515101 -3985236

1 1354916 -2540486 -3848487

1 0001941 -1524149 -4425197

1 1697259 -1011134 -4660147

6 1038311 2419627 3362192

1 1287577 3468693 3169447

1 0049486 2379907 3821141

S61

1 1796917 2002457 4026329

6 0062911 -3086355 1704359

1 -0045909 -2841593 2766418

1 -0884511 -3498555 1352701

1 0865313 -3817829 1599350

6 6993234 -1025860 0867445

1 7105047 0057776 0718468

8 6186033 -1310556 1993486

1 5319856 -0899149 1844961

6 6454453 -1622686 -0437367

1 7125742 -1302254 -1247416

8 6420127 -3034513 -0313129

1 6205329 -3402692 -1180399

6 5042449 -1118364 -0740954

8 4430983 -0367569 0022007

8 4566286 -1606513 -1867947

1 3615493 -1324416 -2020130

6 8400715 -1586663 1128346

8 9293220 -1469439 0322862

8 8549484 -2187815 2314434

1 7679542 -2159650 2757952

-----------------------------------------------------------------------------

Type-I Transition State

re-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6363890 cm-1)

Electronic energy=-42362605561

Zero-point correction= 0774875 (HartreeParticle)

Thermal correction to Energy= 0838538

Thermal correction to Enthalpy= 0839482

Thermal correction to Gibbs Free Energy= 0665082

Sum of electronic and zero-point Energies= -4235485681

Sum of electronic and thermal Energies= -4235422018

Sum of electronic and thermal Enthalpies= -4235421074

Sum of electronic and thermal Free Energies= -4235595474

Cartesian Coordinates

6 -1112381 -2556490 0520175

6 -0110152 -3311269 -0151299

8 0450366 -2955932 -1276316

8 0335645 -4425371 0386380

6 1367086 -5175573 -0286881

1 1759476 -5854922 0468164

1 0921365 -5734975 -1112456

1 2150180 -4523080 -0670627

7 -2020010 -1940843 -0412409

6 -2762691 -2679345 -1302341

8 -2568164 -3849029 -1582191

8 -3718408 -1886137 -1850476

1 -2395580 -1032603 -0180767

6 -1679715 -3059405 1816833

6 -0830362 -3401226 2885144

6 -3065367 -3125220 2025939

6 -1351299 -3824297 4105237

S62

1 0245963 -3341537 2757934

6 -3585064 -3540758 3252981

1 -3745980 -2842236 1230796

6 -2733281 -3897302 4297599

1 -0673854 -4087923 4912975

1 -4662368 -3585832 3387247

1 -3138574 -4220207 5252286

6 -4637182 -2534397 -2765600

1 -4932749 -1740462 -3455074

1 -4097907 -3311739 -3310080

6 -5835344 -3099953 -2042910

6 -6935538 -2283033 -1751270

6 -5853181 -4439877 -1633032

6 -8040288 -2796881 -1072281

1 -6921632 -1239047 -2053558

6 -6958583 -4955264 -0954570

1 -4989842 -5065981 -1836280

6 -8054430 -4136031 -0675522

1 -8889268 -2154935 -0854599

1 -6963695 -5996076 -0643364

1 -8915844 -4538678 -0149925

1 -0432530 -1227376 0901288

6 5056046 2599913 -1660025

6 5173792 1214505 -1388106

6 4240351 0533582 -0631106

6 3160944 1291310 -0092793

6 3038331 2661194 -0233812

6 3972010 3344350 -1090139

1 6028065 0678202 -1791377

6 1163468 5244749 1911577

6 -0167128 4913424 1560036

6 -0468975 3812369 0783607

6 0614455 3022630 0297576

6 1942735 3384217 0477098

6 2240901 4472508 1371630

1 -0976922 5528178 1942760

6 3803897 5839852 2648006

6 3564303 4797176 1780023

1 4822636 6060039 2953178

1 4393123 4203591 1413917

6 2737980 6621050 3152967

6 1444520 6323918 2792658

1 2943184 7443040 3832033

1 0613180 6902959 3185760

6 4763984 5324696 -2268037

6 3849363 4717986 -1435095

1 4642932 6372960 -2524607

1 3015674 5289539 -1046003

6 5854805 4596364 -2797783

6 5993285 3260981 -2499844

1 6571235 5090167 -3447226

1 6815818 2684198 -2914241

8 0287816 1917670 -0484130

8 2180378 0616226 0631639

15 0741076 0400194 -0109354

8 -0148375 -0143694 1044672

8 0791820 -0405992 -1365594

S63

1 0397264 -1958129 -1427591

6 -1888315 3558584 0406122

6 -2547417 2348540 0680574

6 -2608666 4593946 -0200386

6 -3894575 2200483 0354785

6 -3957335 4433148 -0530613

6 -4607993 3236900 -0255182

6 4381664 -0924402 -0384079

6 4778230 -1776788 -1425136

6 4163208 -1478838 0887731

6 4978109 -3137597 -1194098

6 4357452 -2841324 1108673

6 4779328 -3678333 0075436

1 4916446 -1380073 -2424203

1 3847466 -0847520 1708049

1 4949978 -4733527 0256833

1 -2012307 1536199 1158936

1 -2109836 5530742 -0426004

1 -5653831 3111050 -0508896

6 -4675946 5566766 -1214201

6 -4643195 0935891 0683438

9 -5582483 1147002 1629354

9 -6001107 5339369 -1321372

9 -4513774 6728324 -0540391

9 -4197847 5772223 -2461576

9 -5280650 0442366 -0399485

9 -3820240 -0035250 1149404

6 5322661 -4064596 -2329759

6 4042237 -3446673 2450975

9 5820647 -3405819 -3395171

9 6232097 -4991169 -1956576

9 4226558 -4740320 -2750617

9 4928409 -4408002 2786754

9 4029924 -2532062 3438175

9 2817306 -4037763 2437554

-----------------------------------------------------------------------------

Type-II Transition State

re-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5441217 cm-1)

Electronic energy=-53694129696

Zero-point correction= 0987370 (HartreeParticle)

Thermal correction to Energy= 1074321

Thermal correction to Enthalpy= 1075265

Thermal correction to Gibbs Free Energy= 0849411

Sum of electronic and zero-point Energies= -5368425600

Sum of electronic and thermal Energies= -5368338649

Sum of electronic and thermal Enthalpies= -5368337704

Sum of electronic and thermal Free Energies= -5368563558

Cartesian Coordinates

6 -0355791 0318420 1438342

6 -0832071 -0943949 0985474

8 -0594165 -1427378 -0206111

S64

8 -1518145 -1714367 1793716

6 -2034398 -2967776 1294376

1 -2394918 -3491351 2178285

1 -2849080 -2758017 0600954

1 -1253804 -3540359 0796518

7 -0374686 1294763 0379047

6 -1512675 1648553 -0289738

8 -2595432 1093462 -0134730

8 -1250434 2654009 -1142759

1 0401361 1934525 0284464

6 -0677684 0782684 2828009

6 -0409257 -0044900 3934036

6 -1176458 2071070 3071217

6 -0664175 0391113 5231664

1 -0003255 -1039421 3776202

6 -1421982 2509031 4373656

1 -1365425 2743338 2242112

6 -1172914 1672023 5460658

1 -0453035 -0269260 6068464

1 -1810452 3511034 4533891

1 -1363760 2014242 6473770

6 -2373436 3331542 -1780923

1 -2012896 3548623 -2788966

1 -3221417 2649517 -1841159

6 -2701699 4599597 -1033300

6 -1959906 5765343 -1266737

6 -3718828 4616975 -0068818

6 -2228394 6933002 -0553432

1 -1166017 5754442 -2009609

6 -3986525 5787514 0644978

1 -4297727 3717380 0121602

6 -3244649 6945460 0404863

1 -1647673 7831019 -0744335

1 -4776878 5793965 1390716

1 -3456881 7854568 0960732

45 -6920147 -0775828 -0802326

8 -6694240 -1663841 1050634

6 -5621751 -1453907 1701478

8 -4625412 -0768253 1304972

45 -4729692 0184530 -0526383

8 -4980124 1085033 -2384398

6 -6066490 0889214 -3021845

8 -7041439 0172548 -2634646

8 -6028735 -2396133 -1723567

6 -4765448 -2404266 -1863777

8 -3958755 -1509982 -1444133

8 -7714844 0894367 0117391

6 -6925725 1814197 0497604

8 -5657487 1813021 0370506

6 -6210506 1595870 -4351564

1 -6427068 2654035 -4170572

1 -5272396 1538238 -4907897

1 -7026317 1160486 -4928956

6 -7536946 3026206 1164990

1 -7125488 3129598 2173263

1 -7265160 3925627 0604673

1 -8621609 2931890 1213586

S65

6 -4158247 -3568756 -2614205

1 -3832424 -3219178 -3599465

1 -3275167 -3944274 -2093053

1 -4892528 -4364376 -2742150

6 -5529972 -2066231 3081616

1 -4521264 -1962150 3481536

1 -6234486 -1552845 3743631

1 -5826001 -3117573 3041393

1 1189693 0153195 1460855

6 5823348 -3813149 -2295614

6 4650694 -4376866 -1734609

6 3912662 -3722089 -0768160

6 4393207 -2456521 -0325909

6 5581966 -1895931 -0754231

6 6303736 -2552338 -1811955

1 4330546 -5356744 -2077405

6 7856940 0701176 0939716

6 7052558 1853930 0772873

6 5768767 1787907 0268378

6 5274761 0510405 -0128644

6 6067361 -0628904 -0132622

6 7364821 -0564418 0487282

1 7448603 2816464 1083944

6 9403098 -1608511 1321125

6 8172627 -1713758 0710590

1 9995958 -2502514 1490506

1 7804980 -2687218 0409475

6 9899054 -0350781 1737990

6 9137007 0778832 1552517

1 10872869 -0283313 2213442

1 9496528 1749685 1882839

6 8100681 -2650688 -3454169

6 7450964 -1989595 -2434809

1 8969291 -2195550 -3920754

1 7808657 -1020186 -2110028

6 7645259 -3912011 -3904497

6 6527868 -4477478 -3336104

1 8171806 -4423682 -4704387

1 6156800 -5438105 -3683115

8 3977307 0459898 -0634087

8 3629374 -1749129 0602138

15 2809066 -0456734 0031733

8 2301520 0224935 1336142

8 1783491 -0766552 -1008452

1 0220890 -1010853 -0627235

6 5002564 3051097 0071964

6 3740744 3275188 0643859

6 5597122 4079147 -0671278

6 3106033 4505960 0471632

6 4950615 5304596 -0845196

6 3701284 5525561 -0274442

6 2688608 -4341941 -0199857

6 1761796 -4974964 -1042676

6 2451107 -4349717 1182913

6 0647795 -5622550 -0511883

6 1331709 -4996460 1706178

6 0431678 -5650747 0866620

S66

1 1900118 -4943220 -2116947

1 3142690 -3857677 1854920

1 -0430023 -6163932 1278826

1 3265528 2497491 1231116

1 6569714 3917455 -1123715

1 3197612 6475555 -0406050

6 5595615 6361289 -1703392

6 1793824 4791794 1153012

9 1971462 5451110 2316861

9 5076882 7585429 -1472599

9 6927621 6432696 -1483161

9 5430943 6098193 -3018948

9 0986503 5552678 0385634

9 1121409 3651057 1447435

6 -0377913 -6266626 -1406313

6 1038433 -4914859 3181274

9 -0071737 -6149737 -2711791

9 -0520892 -7581461 -1133813

9 -1599230 -5700882 -1221436

9 0420321 -6026545 3632704

9 2153807 -4734878 3914243

9 0211185 -3871184 3452052

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-(7-11)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5403495 cm-1)

Electronic energy=-59768300125

Zero-point correction= 1104016 (HartreeParticle)

Thermal correction to Energy= 1203034

Thermal correction to Enthalpy= 1203978

Thermal correction to Gibbs Free Energy= 0946173

Sum of electronic and zero-point Energies= -5975725997

Sum of electronic and thermal Energies= -5975626978

Sum of electronic and thermal Enthalpies= -5975626034

Sum of electronic and thermal Free Energies= -5975883839

Cartesian Coordinates

6 0941061 0531714 1709750

6 0253944 -0662902 1355409

8 0294973 -1205403 0167038

8 -0442311 -1308976 2259623

6 -1154963 -2503633 1871271

1 -1486880 -2945597 2809449

1 -2003375 -2219440 1248327

1 -0502850 -3187637 1330758

7 0937249 1481055 0626143

6 -0209489 1972972 0067885

8 -1335387 1561728 0324246

8 0096225 2945073 -0814632

1 1770478 2024416 0449287

6 0833944 1064904 3108272

6 1124199 0237282 4208698

6 0519435 2409364 3356335

S67

6 1067157 0731131 5509414

1 1390028 -0802572 4044728

6 0471907 2904030 4660775

1 0319245 3080545 2529010

6 0739911 2068873 5744567

1 1290682 0070023 6342381

1 0222842 3948816 4824883

1 0703360 2455159 6759148

6 -0990190 3777527 -1312083

1 -0675867 4039344 -2324979

1 -1904362 3186315 -1359864

6 -1144016 5007982 -0452747

6 -0296184 6107711 -0641235

6 -2104571 5050887 0567595

6 -0407661 7237441 0168449

1 0457731 6074512 -1423757

6 -2214765 6183428 1378025

1 -2760800 4199772 0726079

6 -1370425 7277397 1179872

1 0254202 8084445 0011682

1 -2961350 6209437 2167197

1 -1460203 8157361 1810831

45 -5892425 0051179 -0411601

8 -5808644 -0835664 1440812

6 -4734836 -0740361 2118005

8 -3661894 -0166473 1747618

45 -3609775 0780872 -0080094

8 -3730669 1695834 -1971748

6 -4790625 1619936 -2648048

8 -5855319 1005843 -2271985

8 -5150383 -1657887 -1307555

6 -3889545 -1804013 -1405071

8 -3006181 -0996202 -0971721

8 -6521120 1811764 0481627

6 -5644583 2639001 0887908

8 -4383166 2500567 0790172

6 -4839288 2295206 -3998375

1 -5610266 3071858 -3988842

1 -3873784 2738615 -4239504

1 -5115946 1565426 -4764784

6 -6141005 3896238 1567202

1 -5939323 3822220 2640812

1 -5595792 4763678 1187301

1 -7212749 4020342 1411478

6 -3390222 -3045286 -2111503

1 -2849085 -2747213 -3014839

1 -2684627 -3585155 -1475429

1 -4223261 -3694955 -2380102

6 -4748116 -1364583 3495432

1 -3758342 -1316152 3949276

1 -5463546 -0825301 4123760

1 -5090232 -2400697 3427281

1 2447814 0168480 1565600

6 6090495 -4476068 -2490086

6 4937723 -4866563 -1764862

6 4406204 -4085425 -0757522

6 5084218 -2872608 -0445382

S68

6 6268092 -2480503 -1042215

6 6770434 -3263859 -2140095

1 4464230 -5812285 -2013018

6 9030606 -0120992 0220044

6 8351213 1114739 0096764

6 7013666 1187316 -0237916

6 6327523 -0032842 -0507932

6 6973950 -1260231 -0552090

6 8339218 -1332578 -0100751

1 8893518 2032296 0306788

6 10331926 -2586882 0529120

6 9029230 -2563084 0081700

1 10832679 -3539983 0671409

1 8514406 -3494685 -0119374

6 11021790 -1384841 0813285

6 10379572 -0178072 0663736

1 12050131 -1419461 1159980

1 10889781 0753125 0895045

6 8325532 -3651629 -3975143

6 7888228 -2872458 -2926349

1 9176174 -3326361 -4566692

1 8392854 -1940575 -2702386

6 7675418 -4866932 -4293766

6 6579186 -5266303 -3565730

1 8036206 -5473792 -5118636

1 6059404 -6188791 -3810162

8 4980492 0061254 -0850518

8 4530604 -2040860 0527532

15 3802191 -0681037 -0009523

8 3536724 0102846 1309133

8 2632196 -0902965 -0910083

1 1106588 -0915229 -0354923

6 6378404 2526572 -0394897

6 5252619 2927197 0339621

6 6971990 3443683 -1272983

6 4751356 4222453 0196118

6 6457017 4732602 -1418243

6 5344484 5130824 -0682321

6 3192492 -4521743 -0021195

6 2103260 -5065424 -0719372

6 3118307 -4440253 1377678

6 0986057 -5539125 -0033862

6 1994653 -4911636 2056139

6 0928613 -5478317 1359056

1 2118681 -5096704 -1802390

1 3938886 -4013859 1940505

1 0061944 -5853036 1892183

1 4779289 2236566 1028813

1 7839461 3145661 -1851503

1 4945106 6132382 -0788722

6 7070641 5671811 -2423667

6 3604112 4694493 1049987

9 4038090 5331144 2157617

9 6886379 6964405 -2080228

9 8400236 5467187 -2550917

9 6527355 5505968 -3650296

9 2806344 5556009 0384599

S69

9 2830886 3662278 1469475

6 -0197373 -6103044 -0774265

6 1882540 -4726718 3546700

9 -0079378 -5975720 -2109178

9 -0378258 -7412913 -0502192

9 -1343032 -5471703 -0404352

9 1202873 -5737384 4128318

9 3086657 -4640427 4142987

9 1208321 -3583848 3841025

6 -10746211 -1573071 -0814418

1 -10216191 -2533763 -0890190

8 -10574023 -0987089 0460769

1 -9627183 -0803679 0571780

6 -10268632 -0683241 -1967736

1 -10414031 -1246068 -2900235

8 -11023292 0518781 -1956698

1 -10857620 0982279 -2788210

6 -8787560 -0326093 -1830539

8 -8128369 -0604404 -0827274

8 -8334146 0341849 -2872634

1 -7387177 0634908 -2737192

6 -12241701 -1871553 -1010214

8 -12658348 -2408191 -2009134

8 -13022163 -1502411 0011441

1 -12442376 -1077343 0672958

-----------------------------------------------------------------------------

Type-I Transition State

si-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6588400 cm-1)

Electronic energy=-42362683105

Zero-point correction= 0774863 (HartreeParticle)

Thermal correction to Energy= 0838235

Thermal correction to Enthalpy= 0839180

Thermal correction to Gibbs Free Energy= 0668384

Sum of electronic and zero-point Energies= -4235493448

Sum of electronic and thermal Energies= -4235430075

Sum of electronic and thermal Enthalpies= -4235429131

Sum of electronic and thermal Free Energies= -4235599926

Cartesian Coordinates

6 -0434311 -2801149 -0012093

6 0050421 -3021866 1306982

8 -0076244 -2178786 2294920

8 0750742 -4104814 1567921

6 1359680 -4238817 2870907

1 1890257 -5189189 2831183

1 0588826 -4263141 3642951

1 2050262 -3417245 3065050

7 -1711280 -2136305 -0017020

6 -2771090 -2603603 0720967

8 -2701078 -3469845 1573840

8 -3904699 -1930814 0380687

S70

1 -1927653 -1474862 -0750981

6 -0182289 -3816986 -1087164

6 1125203 -4249788 -1370913

6 -1225384 -4294920 -1893665

6 1374975 -5151634 -2401548

1 1957318 -3877913 -0782741

6 -0973953 -5193201 -2932257

1 -2240308 -3956270 -1713489

6 0325106 -5630478 -3189495

1 2396690 -5465968 -2593615

1 -1800060 -5550956 -3540868

1 0519871 -6327959 -3999106

6 -5058845 -2171162 1220083

1 -5076408 -1400340 1996101

1 -4931238 -3144550 1701481

6 -6314611 -2117147 0387162

6 -7401737 -1340375 0805640

6 -6430542 -2870243 -0789019

6 -8589398 -1325409 0069151

1 -7315076 -0737720 1705668

6 -7611899 -2850029 -1527830

1 -5587269 -3465177 -1127141

6 -8696907 -2080256 -1098670

1 -9424636 -0718055 0406086

1 -7687967 -3435858 -2439518

1 -9617568 -2066668 -1674961

1 -0298086 -1236952 1991105

6 4578886 2922488 -2115232

6 4926356 1697731 -1493575

6 4127239 1116604 -0529974

6 2941799 1806559 -0149712

6 2571454 3034792 -0673651

6 3379037 3600960 -1721165

1 5847004 1203856 -1791960

6 0042384 5591932 0732935

6 -1149063 4844097 0563345

6 -1139400 3545539 0092960

6 0123918 2987572 -0258959

6 1316739 3689719 -0196966

6 1300741 5012977 0363998

1 -2095944 5312207 0817245

6 2419515 7025087 1161873

6 2482718 5763253 0612591

1 3336650 7575397 1350142

1 3445780 5327019 0375826

6 1173163 7609195 1489472

6 0011397 6903395 1280650

1 1138644 8607263 1915674

1 -0951366 7332791 1544637

6 3821052 5286640 -3425543

6 3019817 4784305 -2423816

1 3520948 6188556 -3950806

1 2095674 5289582 -2171583

6 5025953 4636920 -3782625

6 5391405 3476631 -3141512

1 5650351 5048327 -4569897

1 6303802 2955491 -3418875

S71

8 0150713 1667372 -0706841

8 2124657 1202514 0804437

15 0720674 0528681 0313969

8 -0143390 0269705 1506297

8 1028759 -0669806 -0619324

1 0475982 -1625427 -0358103

6 -2396787 2763514 -0029543

6 -3360688 2812298 0989896

6 -2662186 1977022 -1158413

6 -4552272 2097835 0876380

6 -3848203 1248147 -1254292

6 -4805403 1305580 -0245438

6 4494451 -0192701 0071866

6 4817429 -1276583 -0758343

6 4562421 -0366497 1460067

6 5207787 -2497863 -0211186

6 4961301 -1590614 2001375

6 5287503 -2662652 1172895

1 4748998 -1167503 -1834494

1 4319049 0457706 2120358

1 5608931 -3606539 1597077

1 -3170480 3395535 1883525

1 -1939880 1927010 -1964008

1 -5722261 0734981 -0327307

6 -4047308 0369127 -2459558

6 -5557194 2112896 1997255

9 -5395044 3172002 2816312

9 -5259825 -0207280 -2488914

9 -3889860 1060176 -3610259

9 -3121702 -0631117 -2491257

9 -6824612 2144873 1530526

9 -5461518 0998990 2770743

6 5496204 -3678023 -1101401

6 4999125 -1752000 3498108

9 6585537 -4358694 -0684301

9 4464888 -4560598 -1097171

9 5704202 -3314128 -2381934

9 5473318 -0647616 4109522

9 3757119 -1970868 4003249

9 5766398 -2794700 3876977

-----------------------------------------------------------------------------

Type-II Transition State

si-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8184678 cm-1)

Electronic energy=-53694239778

Zero-point correction= 0986380 (HartreeParticle)

Thermal correction to Energy= 1073214

Thermal correction to Enthalpy= 1074158

Thermal correction to Gibbs Free Energy= 0848629

Sum of electronic and zero-point Energies= -5368437597

Sum of electronic and thermal Energies= -5368350764

Sum of electronic and thermal Enthalpies= -5368349820

Sum of electronic and thermal Free Energies= -5368575349

S72

Cartesian Coordinates

6 0422964 -1892522 -0361486

6 0860989 -2428578 0883576

8 1094294 -1721273 1952701

8 1124200 -3713658 0970303

6 1713781 -4223319 2189351

1 2028650 -5236964 1946548

1 0961533 -4232442 2980685

1 2564654 -3615846 2495391

7 -0511667 -0799456 -0210417

6 -1677225 -0831932 0496866

8 -2485808 0104325 0473836

8 -1802796 -1936466 1240381

1 -0468251 -0026227 -0863090

6 0192115 -2816544 -1526050

6 1250952 -3582680 -2041800

6 -1056739 -2893178 -2161628

6 1062716 -4419264 -3139630

1 2234051 -3521646 -1585174

6 -1241257 -3725816 -3266977

1 -1892585 -2303285 -1800569

6 -0186727 -4495043 -3759073

1 1900022 -4997630 -3517665

1 -2216678 -3769266 -3744180

1 -0332778 -5139141 -4621531

6 -2937663 -2012112 2152102

1 -3797635 -2368682 1585216

1 -3159897 -1002237 2503818

6 -2579590 -2946500 3277106

6 -1504733 -2660712 4131896

6 -3335939 -4100935 3504043

6 -1194797 -3515925 5188754

1 -0905114 -1772097 3959028

6 -3033402 -4954561 4567915

1 -4167261 -4332654 2842953

6 -1961038 -4664654 5411158

1 -0362684 -3281143 5846813

1 -3631856 -5846003 4732678

1 -1722861 -5326841 6238722

1 1289782 -0729982 1752311

45 -6928700 0133498 -1164456

8 -6123874 0463810 -3038208

6 -4858888 0487108 -3166892

8 -4007638 0338391 -2231277

45 -4682142 0101461 -0293302

8 -5507488 -0158214 1596680

6 -6773817 -0239723 1710877

8 -7616921 -0187771 0761575

8 -6763993 -1909023 -1464271

6 -5699136 -2502817 -1115369

8 -4673470 -1956356 -0586915

8 -6973161 2168793 -0823295

6 -5930290 2737653 -0373921

8 -4832710 2159893 -0075935

6 -7323240 -0381631 3113259

1 -7430458 0617100 3550143

S73

1 -6631106 -0949902 3737153

1 -8304947 -0856535 3090745

6 -5980507 4238811 -0200691

1 -5282729 4554996 0575322

1 -6997294 4555150 0037449

1 -5689888 4711503 -1145451

6 -5646790 -4001904 -1312898

1 -4614774 -4336502 -1428939

1 -6246645 -4287602 -2178430

1 -6072783 -4490572 -0429642

6 -4299169 0722879 -4551162

1 -3717244 1648233 -4540890

1 -5101391 0790767 -5285746

1 -3615718 -0089909 -4811853

6 7514458 1625596 -1838750

6 7292501 0265008 -1514166

6 6268938 -0128949 -0675588

6 5451753 0888866 -0106195

6 5648420 2242236 -0335260

6 6674466 2634979 -1264185

1 7946742 -0487129 -1946315

6 4308440 5253760 1681704

6 2925421 5110101 1405362

6 2432963 4054091 0664921

6 3380007 3123290 0149028

6 4749224 3241241 0316194

6 5242091 4305411 1147701

1 2235918 5851807 1798812

6 7037629 5467898 2314677

6 6611713 4437243 1505870

1 8087885 5543246 2580605

1 7325564 3706926 1143956

6 6120102 6425069 2808196

6 4784450 6315204 2498825

1 6471052 7235834 3439469

1 4066491 7033038 2886383

6 7862840 4310960 -2575885

6 6869974 3981256 -1679723

1 7986990 5345559 -2881769

1 6219475 4755361 -1291809

6 8717465 3316808 -3107830

6 8540812 2001614 -2747660

1 9499802 3593227 -3808144

1 9175932 1223913 -3163345

8 2891599 2025196 -0566275

8 4414792 0483690 0732770

15 2868646 0604337 0222952

8 1965198 0576713 1419436

8 2595691 -0446287 -0880940

1 1694549 -1127567 -0674366

6 0977277 3867913 0435907

6 0066058 4014343 1492631

6 0482359 3527568 -0828754

6 -1296221 3798753 1289538

6 -0880340 3296631 -1018645

6 -1782872 3416715 0036527

6 6027011 -1571630 -0408160

S74

6 5959096 -2472794 -1481722

6 5887451 -2069543 0894338

6 5764760 -3834473 -1256106

6 5698689 -3436128 1112695

6 5637898 -4327459 0043148

1 6037549 -2103744 -2497864

1 5921620 -1390749 1738356

1 5487807 -5385949 0218166

1 0425264 4265596 2483702

1 1159995 3429997 -1667698

1 -2835101 3192228 -0103657

6 -1339168 2825064 -2371626

6 -2270634 3934904 2431237

9 -1678692 4405843 3551907

9 -2648351 3060256 -2587320

9 -0651616 3421880 -3372094

9 -1138633 1487539 -2518857

9 -3272377 4797627 2121529

9 -2850892 2760889 2745566

6 5606441 -4784144 -2413856

6 5607192 -3948603 2525646

9 6201811 -5970911 -2168618

9 4297598 -5048153 -2652611

9 6127594 -4289907 -3554311

9 6820485 -4045653 3107211

9 4864843 -3123412 3303954

9 5035507 -5172859 2582618

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-(7-11)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8287415 cm-1)

Electronic energy=-59768407997

Zero-point correction= 1103360 (HartreeParticle)

Thermal correction to Energy= 1202033

Thermal correction to Enthalpy= 1202977

Thermal correction to Gibbs Free Energy= 0947894

Sum of electronic and zero-point Energies= -5975737440

Sum of electronic and thermal Energies= -5975638767

Sum of electronic and thermal Enthalpies= -5975637823

Sum of electronic and thermal Free Energies= -5975892906

Cartesian Coordinates

6 1394596 -1868329 -0236137

6 1966167 -2475524 0919393

8 2395566 -1824295 1962179

8 2146769 -3777404 0934804

6 2857183 -4369340 2046764

1 2930054 -5426401 1794728

1 2284892 -4234006 2966190

1 3847897 -3927488 2155807

7 0549792 -0738281 0079772

6 -0508849 -0742717 0942258

8 -1286101 0210719 1043578

S75

8 -0564070 -1855525 1688056

1 0528231 0045029 -0561626

6 0963905 -2727070 -1392241

6 1893369 -3561881 -2035794

6 -0342683 -2668858 -1901419

6 1523602 -4337230 -3131809

1 2917656 -3605333 -1680215

6 -0708770 -3440594 -3006456

1 -1081222 -2018476 -1444746

6 0217558 -4280956 -3624216

1 2265514 -4972283 -3606850

1 -1725850 -3379438 -3384891

1 -0070337 -4877310 -4485318

6 -1598236 -1922366 2709347

1 -2523117 -2244245 2228981

1 -1753028 -0915171 3104251

6 -1152376 -2890511 3773142

6 0030183 -2667568 4494057

6 -1929523 -4012312 4078679

6 0423639 -3551513 5498091

1 0646891 -1805618 4257375

6 -1542382 -4894560 5090563

1 -2843560 -4196793 3519710

6 -0364152 -4666712 5801082

1 1339602 -3365808 6052202

1 -2157754 -5760502 5317442

1 -0059679 -5351705 6587278

1 2594429 -0831164 1774560

45 -5888239 0279285 -0341060

8 -5200753 0554662 -2260703

6 -3944387 0560221 -2465527

8 -3040325 0425079 -1579722

45 -3584040 0235712 0392062

8 -4309940 0017425 2355321

6 -5549573 -0045653 2568245

8 -6454666 0002837 1655768

8 -5765164 -1776358 -0600601

6 -4680505 -2373609 -0317981

8 -3620559 -1828048 0133712

8 -5881411 2326207 -0032615

6 -4803106 2887264 0340247

8 -3699373 2298872 0580939

6 -6031373 -0173929 3994359

1 -6542192 0750071 4284061

1 -5191702 -0347471 4666748

1 -6754880 -0989922 4072934

6 -4821227 4392189 0487586

1 -4071650 4709920 1213464

1 -5815940 4731874 0780521

1 -4580426 4842162 -0481916

6 -4645201 -3874481 -0506762

1 -3662300 -4182889 -0868729

1 -5428463 -4190464 -1196449

1 -4814471 -4359930 0460649

6 -3470439 0764430 -3885510

1 -2972338 1735889 -3948542

1 -4308255 0731023 -4581754

S76

1 -2731098 0000594 -4139143

6 8262715 1498026 -2628494

6 8076242 0139735 -2270985

6 7195533 -0236984 -1277936

6 6486555 0790705 -0594878

6 6661947 2141052 -0853237

6 7539689 2519583 -1928862

1 8642851 -0622467 -2798835

6 5662222 5171511 1327301

6 4252076 5051738 1241703

6 3646558 4001983 0580867

6 4498796 3048093 -0046414

6 5879233 3149474 -0077566

6 6498492 4209402 0670729

1 3635323 5810340 1715607

6 8456420 5348038 1568942

6 7906627 4323186 0830327

1 9534629 5409485 1683437

1 8551879 3583332 0371607

6 7630539 6317245 2185354

6 6263207 6226210 2066939

1 8077824 7123012 2759533

1 5617243 6954562 2549886

6 8538565 4180553 -3407383

6 7691764 3863975 -2367990

1 8632216 5214258 -3726842

1 7124182 4647576 -1881487

6 9281375 3174035 -4068006

6 9139906 1860512 -3686581

1 9949514 3439726 -4881579

1 9688712 1073985 -4197650

8 3898088 1953889 -0674797

8 5581166 0396179 0389074

15 3980908 0523921 0096462

8 3249754 0479371 1404657

8 3559299 -0510530 -0975393

1 2654038 -1157576 -0685911

6 2169592 3856488 0522291

6 1382714 4024120 1671697

6 1530859 3543628 -0683612

6 -0000473 3856408 1613082

6 0148847 3361894 -0729092

6 -0630721 3503884 0416933

6 6994603 -1672478 -0943488

6 6675329 -2591706 -1953906

6 7154792 -2142390 0365819

6 6528981 -3946810 -1659236

6 7017593 -3502557 0651931

6 6704293 -4413157 -0355067

1 6528056 -2242406 -2969566

1 7402712 -1448478 1161064

1 6609697 -5468759 -0131170

1 1854375 4256507 2619459

1 2111573 3431521 -1590742

1 -1699024 3318577 0388505

6 -0463908 2920527 -2029773

6 -0846004 4011733 2850927

S77

9 -0135780 4494794 3894963

9 -1785825 3178543 -2096983

9 0118745 3524366 -3090834

9 -0302310 1583693 -2217749

9 -1874169 4872479 2638271

9 -1391833 2843824 3242495

6 6112226 -4918737 -2731555

6 7192804 -3965399 2073865

9 6723712 -6113555 -2585211

9 4777072 -5158656 -2683007

9 6388806 -4462972 -3969054

9 8291666 -3427709 2641608

9 6139142 -3593109 2847472

9 7295494 -5306691 2166175

6 -10676490 0178981 -2205664

1 -10449727 1243417 -2363805

8 -9848099 -0648476 -2998348

1 -8931043 -0494642 -2719172

6 -10566601 -0102991 -0702730

1 -11211938 0619540 -0183793

8 -10974525 -1440262 -0459036

1 -11072328 -1551314 0495856

6 -9130645 0065347 -0202164

8 -8182654 0267505 -0962276

8 -9034897 -0078673 1105243

1 -8082504 -0045589 1409845

6 -12134336 -0036683 -2643877

8 -13047251 0577180 -2144770

8 -12295091 -0938226 -3619059

1 -11409355 -1295977 -3823865

-----------------------------------------------------------------------------

Type-I Transition State

re-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-269413 cm-1)

Electronic energy=-73638370971

Zero-point correction= 0972849 (HartreeParticle)

Thermal correction to Energy= 1050579

Thermal correction to Enthalpy= 1051523

Thermal correction to Gibbs Free Energy= 0843051

Sum of electronic and zero-point Energies= -7362864248

Sum of electronic and thermal Energies= -7362786518

Sum of electronic and thermal Enthalpies= -7362785574

Sum of electronic and thermal Free Energies= -7362994046

Cartesian Coordinates

1 -0209116 -0295448 -1365802

6 3753898 5443156 0923844

6 2377440 5494650 1247633

6 1462915 4592914 0736926

6 1948897 3593848 -0156355

6 3261655 3559671 -0596825

6 4215574 4463964 -0012671

1 2029875 6283635 1908363

S78

6 4744055 1915941 -3750429

6 4667212 0559985 -3346419

6 4065849 0180397 -2162463

6 3514589 1207920 -1344225

6 3683580 2554038 -1612484

6 4262521 2938460 -2870674

1 5117528 -0198239 -3980876

6 4878373 4609885 -4531331

6 4338093 4289894 -3304984

1 4916694 5648282 -4846912

1 3950576 5073771 -2665043

6 5377959 3599852 -5386813

6 5310283 2281023 -5001610

1 5805254 3868079 -6348247

1 5680758 1494758 -5653887

6 6486368 5287653 0308006

6 5609967 4407358 -0287824

1 7547641 5219060 0088078

1 5987283 3652239 -0966438

6 6020999 6275606 1207582

6 4681232 6347543 1508944

1 6723543 6965933 1664486

1 4310351 7091414 2209003

8 2794168 0834928 -0206871

8 1047698 2650122 -0645127

15 1174464 1073055 -0225056

8 0619413 0347234 -1482610

8 0601479 0727885 1106024

1 -0581682 -0659961 1780335

6 4115790 -1238768 -1726238

6 3806423 -2279657 -2613631

6 4593220 -1565399 -0448369

6 3984227 -3610779 -2232903

6 4783551 -2896629 -0080859

6 4480629 -3929105 -0968162

6 0026202 4757067 1080182

6 -0350132 5007003 2405971

6 -0961028 4799075 0081758

6 -1671920 5324046 2726204

6 -2275080 5128525 0406634

6 -2639601 5400454 1728627

1 0393763 4959253 3193526

1 -0698141 4598018 -0949470

1 -3661758 5663160 1975234

1 3425417 -2049771 -3602264

1 4836597 -0777802 0254507

1 4628564 -4963176 -0678482

6 5410860 -3220516 1250496

6 3603601 -4733388 -3162967

9 3425906 -4308925 -4429886

9 4965012 -4392543 1743171

9 6755144 -3314738 1150730

9 5152539 -2261940 2173131

9 4544325 -5701016 -3180668

9 2447122 -5324153 -2771912

6 -2054930 5533209 4168781

6 -3322227 5257979 -0669169

S79

9 -3152848 6309749 4288581

9 -2326328 4361164 4782903

9 -1058287 6122158 4866064

9 -3616963 6553613 -0916323

9 -2934121 4702892 -1832268

9 -4481740 4661506 -0296112

6 -5547159 0230935 2199615

6 -4611542 -0797286 2213758

6 -3265751 -0555145 1861845

6 -2886286 0749979 1481274

6 -3836147 1767731 1454452

6 -5163200 1517195 1814644

1 -6576318 0026984 2478642

1 -4912507 -1801464 2495217

1 -1859997 0969734 1204481

1 -3545463 2762065 1140556

1 -5892742 2320743 1786202

6 -2357394 -1682590 1880588

1 -2770540 -2632340 2192507

7 -1025542 -1559478 1991892

6 -0135984 -2577074 2402112

6 -0530712 -3915084 2554158

6 1183600 -2208126 2707009

6 0369877 -4855207 3044258

1 -1518452 -4248434 2258972

6 2087693 -3154012 3187004

1 1494571 -1176464 2573305

6 1670691 -4471215 3369454

1 0060676 -5887164 3163584

1 3105263 -2863613 3415001

35 2885198 -5771288 4060184

6 -3070230 -2496926 -0476144

6 -1726181 -2195102 -0865685

8 -1400593 -1055312 -1288663

8 -0809232 -3168459 -0683172

6 0527888 -2937150 -1144572

1 0972020 -3922584 -1275504

1 0524784 -2401174 -2095184

1 1100355 -2371468 -0404615

7 -3997851 -1481404 -0850949

6 -4725703 -1559410 -2016796

8 -4867877 -2547722 -2711832

8 -5305514 -0348379 -2254015

1 -3778680 -0534409 -0567372

6 -3639809 -3802575 -0104186

6 -2919255 -5019543 -0082972

6 -4997263 -3857685 0292803

6 -3523137 -6207926 0324515

1 -1886763 -5035889 -0400609

6 -5591025 -5048205 0703039

1 -5587919 -2950089 0267323

6 -4859878 -6236824 0726040

1 -2938885 -7124594 0316692

1 -6637134 -5045619 0998088

1 -5323683 -7167200 1040241

6 -6162022 -0273541 -3418613

1 -6027884 0742856 -3796209

S80

1 -5801175 -0990356 -4159187

6 -7609896 -0528970 -3072459

6 -8497207 0539538 -2898328

6 -8084088 -1840054 -2914980

6 -9835675 0309462 -2574875

1 -8137307 1558591 -3019934

6 -9420378 -2070689 -2588702

1 -7394022 -2668524 -3043292

6 -10299398 -0997672 -2419188

1 -10514198 1148324 -2446622

1 -9778255 -3089929 -2471720

1 -11341102 -1180251 -2169965

-----------------------------------------------------------------------------

Type-II Transition State

re-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4790537 cm-1)

Electronic energy=-84970027578

Zero-point correction= 1183553 (HartreeParticle)

Thermal correction to Energy= 1284210

Thermal correction to Enthalpy= 1285154

Thermal correction to Gibbs Free Energy= 1030534

Sum of electronic and zero-point Energies= -8495819205

Sum of electronic and thermal Energies= -8495718548

Sum of electronic and thermal Enthalpies= -8495717604

Sum of electronic and thermal Free Energies= -8495972224

Cartesian Coordinates

1 -0254694 0574314 0508007

6 -6913090 0267896 -3002602

6 -6754077 -0784977 -2069443

6 -5533256 -1080705 -1492760

6 -4410067 -0286701 -1876027

6 -4476375 0658775 -2886624

6 -5760943 1002246 -3431181

1 -7620882 -1391336 -1822767

6 -1603171 1852086 -5158018

6 -0881408 2628365 -4217675

6 -1260775 2711539 -2893361

6 -2415690 1988052 -2484075

6 -3223249 1301877 -3374547

6 -2798437 1180372 -4743132

1 -0012835 3186108 -4557135

6 -3023847 0276030 -6995138

6 -3482308 0380586 -5700173

1 -3559114 -0347641 -7705141

1 -4369538 -0163209 -5399231

6 -1860282 0966181 -7408789

6 -1165650 1735861 -6505018

1 -1514029 0878125 -8434164

1 -0262523 2260997 -6804667

6 -7202879 2372260 -4838020

6 -5949500 2067568 -4353872

1 -7323638 3196949 -5534305

S81

1 -5093511 2653562 -4666836

6 -8335267 1626144 -4434073

6 -8189773 0596300 -3533961

1 -9315859 1874444 -4828783

1 -9052470 0022281 -3206155

8 -2752767 1986993 -1134966

8 -3192740 -0533807 -1259521

15 -2493073 0595442 -0289346

8 -1015829 0205732 -0349791

8 -3168366 0757150 1039306

1 -2330361 0905010 2628184

6 -0519465 3620361 -1977435

6 0862056 3486789 -1794783

6 -1178792 4706427 -1384431

6 1571050 4447969 -1068103

6 -0463942 5659659 -0660530

6 0918031 5542123 -0503375

6 -5407475 -2255518 -0593187

6 -6420731 -2562909 0326981

6 -4328413 -3145548 -0716379

6 -6374388 -3742669 1070696

6 -4286506 -4319305 0033551

6 -5312672 -4635335 0923596

1 -7252165 -1880531 0462962

1 -3529953 -2930798 -1414372

1 1378735 2623590 -2200439

1 -2250345 4817189 -1507610

1 1471290 6284887 0058526

6 -1174788 6875559 -0128592

6 3068108 4334710 -0959757

9 3472074 3048463 -0868417

9 -0558009 7388878 0955480

9 -1240041 7857954 -1053537

9 -2453837 6592332 0227430

9 3687748 4860667 -2043877

9 3551949 4983261 0126208

6 -7430878 -4020961 2106060

6 -3090299 -5227526 -0078603

9 -7659718 -5343959 2247305

9 -7053351 -3555876 3322687

9 -8605910 -3430245 1805751

9 -3408777 -6514429 0177065

9 -2548283 -5183590 -1321761

9 -2118062 -4876803 0788077

6 -1756166 -3397065 5307695

6 -1174363 -2150613 5100470

6 -1711004 -1257431 4146403

6 -2839498 -1654076 3396135

6 -3421365 -2897829 3624632

6 -2885622 -3770578 4576354

1 -1334472 -4070113 6047627

1 -0310356 -1852258 5684080

1 -3270980 -0991033 2652540

1 -4314095 -3177393 3077699

1 -3351678 -4735859 4750443

6 -1112977 0064697 4050138

1 -0379377 0312855 4805632

S82

7 -1695916 1090600 3424257

6 -1447557 2458038 3677805

6 -0762155 2903057 4818389

6 -1973620 3399591 2779771

6 -0591682 4266185 5046358

1 -0372718 2204371 5549617

6 -1810940 4762301 3012435

1 -2511999 3055518 1902517

6 -1117589 5190020 4144718

1 -0064889 4606418 5930518

1 -2220476 5481925 2315761

35 -0889194 7055416 4470157

6 0955201 -0692057 2743375

6 1093515 0635892 2256363

8 0471637 1140052 1267797

8 1899432 1455014 2943581

6 2125595 2764389 2392110

1 2816199 3246535 3084076

1 2575084 2672422 1404687

1 1193068 3328565 2329941

7 0334448 -1591265 1828924

6 0924591 -2003613 0663277

8 1857876 -1423442 0122781

8 0306806 -3109331 0211716

1 -0409982 -2191315 2165172

6 1764938 -1290578 3822289

6 2280556 -0554465 4916360

6 1975997 -2687622 3836702

6 2972862 -1183153 5948106

1 2149386 0518827 4949170

6 2673433 -3310030 4871344

1 1598013 -3294977 3022812

6 3176696 -2565737 5937782

1 3357331 -0584060 6769531

1 2820669 -4386128 4838016

1 3717871 -3050199 6745125

6 0776473 -3724586 -1021785

1 -0113303 -3828129 -1646080

1 1492467 -3056723 -1501020

6 1389996 -5073193 -0730015

6 0681772 -6250938 -0996241

6 2679406 -5161905 -0182609

6 1248193 -7498793 -0726766

1 -0319144 -6190123 -1411784

6 3240331 -6409239 0093628

1 3245257 -4258030 0021197

6 2528553 -7580563 -0178815

1 0687443 -8404320 -0941555

1 4239337 -6467619 0517601

1 2970942 -8550172 0032917

45 6184133 -0762660 -1734650

8 6481070 0760521 -0377452

6 5554735 1040125 0448276

8 4413391 0479951 0515110

45 3975947 -1049872 -0815776

8 3693478 -2570156 -2199203

6 4643120 -2875510 -2993097

S83

8 5782413 -2316488 -3041842

8 5389941 0563045 -3098049

6 4142643 0806721 -3059252

8 3305842 0323493 -2231101

8 6876832 -2113537 -0331748

6 6047255 -2642462 0471920

8 4793690 -2417695 0511871

6 4371702 -3999963 -3967136

1 5287276 -4290154 -4482585

1 3946569 -4852374 -3431285

1 3630668 -3667527 -4701127

6 6593152 -3654331 1455322

1 5933956 -3739006 2320083

1 6655856 -4630396 0961643

1 7600742 -3369556 1763490

6 3617270 1785515 -4087484

1 4197905 1706153 -5008129

1 2560142 1598827 -4284735

1 3733446 2802213 -3698858

6 5825476 2159149 1429559

1 5390066 1914225 2400539

1 6898087 2332728 1521530

1 5347958 3072460 1061693

1 -5288179 -5560565 1486977

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-re-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4782998 cm-1)

Electronic energy=-91044204645

Zero-point correction= 1300690 (HartreeParticle)

Thermal correction to Energy= 1413158

Thermal correction to Enthalpy= 1414102

Thermal correction to Gibbs Free Energy= 1129388

Sum of electronic and zero-point Energies= -9103119775

Sum of electronic and thermal Energies= -9103007307

Sum of electronic and thermal Enthalpies= -9103006363

Sum of electronic and thermal Free Energies= -9103291077

Cartesian Coordinates

1 1263169 0572277 -0581172

6 6997593 0087762 4299933

6 7008564 -0965318 3353971

6 5931879 -1225970 2527209

6 4778616 -0394746 2660815

6 4658171 0556991 3660809

6 5805759 0862875 4469760

1 7888000 -1600428 3299501

6 1409282 1876231 5256264

6 0933950 2663409 4178243

6 1590246 2714431 2965184

6 2781006 1949568 2817667

6 3352700 1246855 3864532

6 2639391 1156684 5109908

S84

1 0034326 3256136 4320634

6 2342593 0272488 7361846

6 3070523 0343388 6194374

1 2688999 -0362025 8172359

1 3978721 -0238092 6092337

6 1145920 1011456 7514628

6 0690797 1794479 6479588

1 0586432 0950268 8443210

1 -0233492 2357879 6577346

6 6956307 2194176 6154860

6 5827383 1928458 5411082

1 6952265 3019399 6860893

1 4945165 2545923 5531668

6 8123075 1407854 6004817

6 8140207 0377155 5094215

1 9003227 1626102 6602059

1 9033174 -0227676 4960063

8 3401824 1924893 1574590

8 3714002 -0607293 1797972

15 3280674 0534220 0694781

8 1812241 0201025 0435313

8 4234775 0658688 -0454552

1 3768598 0818767 -2188965

6 1089764 3628271 1902705

6 -0222884 3524729 1427698

6 1889960 4688690 1453835

6 -0734041 4489605 0554694

6 1372589 5645906 0582309

6 0054294 5558318 0131997

6 5970871 -2399482 1617661

6 7153824 -2738711 0944148

6 4867013 -3258885 1496656

6 7241935 -3920658 0207767

6 4961303 -4435305 0755121

6 6150174 -4783567 0114738

1 8012833 -2079398 0997792

1 3939314 -3019895 1999933

1 -0836165 2680187 1722416

1 2912615 4775939 1803386

1 -0344438 6304824 -0544262

6 2211074 6837765 0202682

6 -2175961 4412365 0132279

9 -2588671 3135770 -0032443

9 1856138 7343708 -0995939

9 2095563 7834423 1107180

9 3529357 6522709 0138048

9 -2997113 4966189 1059704

9 -2403976 5060187 -1033772

6 8495353 -4230281 -0565906

6 3747886 -5314001 0600953

9 8699004 -5559425 -0682689

9 8424907 -3731648 -1825813

9 9592315 -3694321 0007974

9 4083786 -6606483 0401548

9 2956293 -5267035 1702455

9 2988448 -4932627 -0446081

6 3732137 -3487764 -4920346

S85

6 3124558 -2239024 -4839186

6 3464588 -1341521 -3802603

6 4421669 -1735589 -2842256

6 5035709 -2980581 -2945822

6 4695357 -3858033 -3979689

1 3463450 -4164210 -5725661

1 2395451 -1942364 -5585039

1 4699932 -1068150 -2032722

1 5805571 -3256528 -2235082

1 5185909 -4823984 -4054842

6 2872907 -0012119 -3837434

1 2327290 0243695 -4735986

7 3331082 1009401 -3106956

6 3179286 2378280 -3418495

6 2759053 2825641 -4680331

6 3534285 3318948 -2438910

6 2678787 4189461 -4950049

1 2511227 2127853 -5471653

6 3462935 4681968 -2711745

1 3870591 2973354 -1466587

6 3032144 5112143 -3966868

1 2357303 4530627 -5927419

1 3740899 5400227 -1951557

35 2931302 6977793 -4349573

6 0576009 -0714017 -3008855

6 0344175 0620867 -2578475

8 0731925 1133386 -1479937

8 -0275648 1438972 -3437336

6 -0590386 2763331 -2971529

1 -1083824 3248329 -3813875

1 -1264148 2701457 -2118096

1 0316233 3305952 -2697325

7 0963185 -1605818 -1967525

6 0111643 -1996691 -0965944

8 -0924392 -1415661 -0675189

8 0603235 -3092103 -0356778

1 1759677 -2214450 -2117277

6 0006797 -1319376 -4230311

6 -0248301 -0595681 -5419966

6 -0218348 -2713467 -4269850

6 -0706930 -1234183 -6569492

1 -0098941 0475553 -5438362

6 -0682591 -3345418 -5422771

1 -0036615 -3310524 -3384089

6 -0928088 -2613931 -6584255

1 -0893690 -0644851 -7463502

1 -0851226 -4418719 -5406825

1 -1286348 -3106032 -7483623

6 -0171222 -3693708 0719139

1 0545334 -3849075 1528009

1 -0943931 -2991821 1033817

6 -0768489 -5005966 0269683

6 -0159736 -6219457 0612054

6 -1940634 -5024625 -0502159

6 -0710037 -7433828 0196885

1 0749297 -6212318 1205206

6 -2486350 -6239119 -0920270

S86

1 -2426800 -4091705 -0769440

6 -1874838 -7446130 -0571297

1 -0228380 -8367877 0472723

1 -3396540 -6243948 -1514293

1 -2305626 -8389917 -0894385

45 -5601033 -0545224 0169026

8 -5536168 0974149 -1229746

6 -4434455 1224042 -1817144

8 -3326377 0633429 -1618153

45 -3242551 -0904091 -0223838

8 -3324401 -2419087 1192822

6 -4435803 -2694710 1748586

8 -5540072 -2097385 1545660

8 -5081366 0804415 1673515

6 -3839553 1007493 1939781

8 -2876849 0479316 1325416

8 -5994740 -1901977 -1325588

6 -5018288 -2450462 -1928378

8 -3783994 -2257045 -1686513

6 -4430926 -3836469 2740460

1 -5439477 -4040925 3099578

1 -4010247 -4725466 2262557

1 -3782677 -3580477 3584118

6 -5357946 -3396625 -3057659

1 -4544307 -4104906 -3219364

1 -6292906 -3918090 -2845713

1 -5493253 -2812850 -3974481

6 -3539575 1978127 3058768

1 -4297868 1906455 3841205

1 -2550577 1777913 3473172

1 -3557847 2996341 2657148

6 -4441954 2347054 -2831322

1 -3824860 2073973 -3689946

1 -5461666 2569374 -3146962

1 -4008040 3240236 -2371325

1 6225838 -5710247 -0441361

6 -10655545 -0230703 0990154

1 -10607168 0309344 0033336

8 -10282434 -1586122 0837343

1 -9360148 -1601985 0534421

6 -9791804 0532745 2000608

1 -10136066 1576591 2006271

8 -9938232 -0074553 3274763

1 -9524086 0504282 3928373

6 -8311993 0501772 1613665

8 -7886809 -0169066 0671803

8 -7566743 1226975 2423940

1 -6593205 1137337 2205870

6 -12120207 -0183718 1455236

8 -12700290 0861182 1631254

8 -12687600 -1382731 1629119

1 -12001001 -2051535 1439869

-----------------------------------------------------------------------------

Type-I Transition State

si-si-(7-10)Dagger

S87

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2713016 cm-1)

Electronic energy=-73638391856

Zero-point correction= 0970854 (HartreeParticle)

Thermal correction to Energy= 1048577

Thermal correction to Enthalpy= 1049521

Thermal correction to Gibbs Free Energy= 0845156

Sum of electronic and zero-point Energies= -7362868332

Sum of electronic and thermal Energies= -7362790609

Sum of electronic and thermal Enthalpies= -7362789665

Sum of electronic and thermal Free Energies= -7362994029

Cartesian Coordinates

6 2092686 -3312979 -1003153

6 1294533 -2303007 -1615749

8 1387710 -1079026 -1300106

8 0403059 -2719669 -2535310

6 -0285954 -1738500 -3325551

1 -0687792 -2287419 -4177328

1 0404824 -0964378 -3666472

1 -1099951 -1279241 -2760856

7 3224247 -2804728 -0311007

6 4317097 -2302698 -0966359

8 4393831 -2036169 -2148923

8 5339494 -2152297 -0068893

1 3356954 -3029252 0667395

6 2113719 -4750542 -1337973

6 1059347 -5439821 -1986209

6 3218594 -5532759 -0925314

6 1121420 -6812608 -2211958

1 0192700 -4891609 -2326778

6 3271262 -6907274 -1150489

1 4056137 -5050786 -0435148

6 2223892 -7563204 -1796166

1 0295069 -7300471 -2722984

1 4145128 -7464523 -0823195

1 2265036 -8633545 -1974865

6 6579634 -1685668 -0624185

1 6363850 -0917503 -1371904

1 7078105 -2513033 -1143202

6 7450041 -1143584 0482491

6 6895874 -0467525 1576901

6 8841900 -1259614 0392760

6 7720091 0094176 2553266

1 5818115 -0393224 1666805

6 9667362 -0697995 1368479

1 9283481 -1791943 -0446537

6 9108575 -0017185 2451354

1 7272256 0626071 3387280

1 10746015 -0797287 1284281

1 9749666 0420108 3211550

1 0497043 -0185300 -1343936

6 -4246405 4890799 1515565

6 -4735479 3566783 1629078

6 -4079472 2495945 1059078

6 -2921626 2755103 0272950

S88

6 -2433102 4036291 0064145

6 -3059359 5134819 0752624

1 -5627459 3387139 2222896

6 -0050053 5435943 -2618272

6 1146943 4809984 -2193882

6 1170527 3873015 -1177793

6 -0065831 3579568 -0531743

6 -1243421 4256512 -0805949

6 -1270874 5162311 -1922119

1 2075694 5085364 -2684720

6 -2444810 6619498 -3481759

6 -2465301 5769078 -2398076

1 -3371587 7062676 -3834106

1 -3404645 5544587 -1907023

6 -1230605 6916937 -4144598

6 -0059345 6334491 -3719731

1 -1229158 7594722 -4992897

1 0878036 6541245 -4229213

6 -3174757 7480100 1410801

6 -2536674 6458630 0742557

1 -2749982 8479465 1392923

1 -1616303 6661746 0209603

6 -4371545 7241372 2126685

6 -4890502 5969297 2180542

1 -4866445 8058390 2642989

1 -5795486 5763761 2746073

8 -0082030 2574967 0438569

8 -2325630 1678557 -0374898

15 -0819004 1171244 0024310

8 -0264120 0667962 -1322205

8 -0817363 0242201 1196391

1 -0808181 -1658810 0953416

6 2460572 3268244 -0756812

6 3428005 2936759 -1714740

6 2784874 3106045 0600244

6 4692929 2489771 -1330047

6 4044902 2646012 0976856

6 5014875 2344081 0017525

6 -4598812 1117580 1300248

6 -3955442 0257659 2200507

6 -5795610 0701682 0707013

6 -4517941 -0981195 2513593

6 -6338792 -0550306 1006388

6 -5709596 -1395633 1918206

1 -3019281 0557337 2657882

1 -6306926 1359450 0011695

1 -6140813 -2358176 2162445

1 3192212 3016619 -2770033

1 2059484 3355714 1363394

1 5995719 1993032 0315840

6 4359393 2444967 2435576

6 5734136 2245986 -2391617

9 6700328 1398561 -1971155

9 5640910 2759840 2724031

9 3566653 3185422 3236620

9 4188468 1147511 2810607

9 5196699 1734896 -3515847

S89

9 6352745 3399912 -2739450

6 -3797174 -1883532 3480989

6 -7581200 -0992164 0280105

9 -2716944 -2467120 2905642

9 -3342997 -1200411 4552534

9 -4589206 -2877470 3933756

9 -8504293 -0006602 0227653

9 -7298714 -1326913 -1003434

9 -8158120 -2064485 0856479

6 0300386 -3373957 0927615

7 -0770688 -2635000 0629632

6 -1881818 -3059688 -0136828

6 -2842089 -2101662 -0494166

6 -2077393 -4397000 -0515164

6 -3971115 -2466655 -1224948

1 -2718784 -1071262 -0184353

6 -3201295 -4760940 -1249995

1 -1363839 -5168835 -0254951

6 -4143905 -3795740 -1604313

1 -4717155 -1724889 -1482133

1 -3345332 -5795284 -1540502

35 -5684511 -4304698 -2605940

1 0279412 -4404572 0600934

6 1255846 -3034549 1963504

6 2074207 -4076410 2456457

6 1419368 -1732949 2483923

6 3010588 -3828586 3456605

1 1966999 -5077763 2049202

6 2365915 -1495996 3476064

1 0820453 -0908534 2111810

6 3158463 -2537135 3969518

1 3626140 -4640480 3831492

1 2501026 -0487389 3851497

1 3894284 -2340769 4743372

-----------------------------------------------------------------------------

Type-II Transition State

si-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1880612 cm-1)

Electronic energy=-8496994535

Zero-point correction= 1183153 (HartreeParticle)

Thermal correction to Energy= 1284144

Thermal correction to Enthalpy= 1285088

Thermal correction to Gibbs Free Energy= 1028673

Sum of electronic and zero-point Energies= -8495811382

Sum of electronic and thermal Energies= -8495710391

Sum of electronic and thermal Enthalpies= -8495709447

Sum of electronic and thermal Free Energies= -8495965862

Cartesian Coordinates

6 1224898 -2196105 1303991

6 0505842 -1610543 0218464

8 0204019 -0382212 0190546

8 0134316 -2445818 -0768762

S90

6 -0197859 -1869157 -2044609

1 -0298421 -2719018 -2719877

1 0614237 -1217540 -2376970

1 -1136571 -1314189 -2005817

7 1944943 -1247605 2081668

6 2951017 -0488896 1574132

8 3250748 -0436008 0382689

8 3554028 0215630 2552121

1 1792310 -1181664 3081550

6 1657579 -3601524 1413595

6 0972783 -4682983 0808844

6 2759802 -3926207 2236671

6 1383303 -5998801 1005104

1 0118518 -4488437 0174502

6 3162046 -5246346 2433797

1 3320188 -3129868 2712107

6 2479607 -6296904 1819534

1 0835266 -6801165 0517652

1 4020253 -5450119 3068743

1 2791128 -7325878 1973531

6 4641413 1083735 2144652

1 4343049 1613423 1236072

1 5509732 0469075 1895924

6 4936417 2043261 3268331

6 3902003 2661208 3984018

6 6261183 2375522 3571588

6 4188918 3600865 4974443

1 2872017 2397412 3769885

6 6550202 3317657 4561154

1 7071337 1895453 3028093

6 5514616 3933762 5264765

1 3373761 4078882 5509364

1 7584218 3564967 4784853

1 5737917 4666177 6035361

1 -0803278 0193743 -0375645

6 -7499579 3556642 -0526772

6 -7568184 2173972 -0228876

6 -6456799 1358405 -0283707

6 -5229093 1927094 -0726125

6 -5116019 3253029 -1115961

6 -6253132 4120219 -0950072

1 -8516219 1755149 0097052

6 -2499547 5033820 -3309606

6 -1397229 4981350 -2422866

6 -1443400 4288497 -1227543

6 -2671453 3647896 -0892245

6 -3825608 3776454 -1647532

6 -3738011 4424713 -2928268

1 -0489757 5511706 -2695954

6 -4677727 5075153 -5079636

6 -4813743 4453847 -3857492

1 -5509865 5075151 -5777451

1 -5747157 3966478 -3602506

6 -3464059 5707999 -5438290

6 -2398377 5684783 -4569323

1 -3374353 6199715 -6402211

1 -1455056 6152741 -4837909

S91

6 -7309583 6317361 -0984542

6 -6193901 5527462 -1153397

1 -7234893 7389978 -1137462

1 -5252669 5984349 -1432640

6 -8548872 5749249 -0606105

6 -8636787 4396203 -0377676

1 -9420989 6384296 -0483253

1 -9575640 3947243 -0064660

8 -2714838 2879827 0273386

8 -4130261 1081719 -0854348

15 -2814624 1256989 0103989

8 -1682068 0744262 -0812633

8 -2976925 0631033 1451540

1 -2424609 -1135756 1754970

6 -0262737 4283731 -0326106

6 1027973 4197060 -0865281

6 -0393616 4457838 1060972

6 2153577 4308980 -0049492

6 0736021 4555813 1872438

6 2019704 4492476 1325946

6 -6591654 -0073960 0112930

6 -6038940 -0549139 1310949

6 -7360865 -0942313 -0668666

6 -6278116 -1861125 1720552

6 -7573541 -2262890 -0263732

6 -7043776 -2726963 0937407

1 -5418215 0101344 1916332

1 -7795282 -0587239 -1597261

1 -7213477 -3749388 1252170

1 1159178 4028000 -1927736

1 -1376750 4533171 1507088

1 2894532 4572459 1960618

6 0568380 4697829 3362274

6 3520456 4318060 -0682283

9 4467032 3823607 0145939

9 1545206 5449982 3912857

9 -0613636 5256739 3691650

9 0614227 3489022 3987412

9 3548607 3600469 -1824275

9 3903463 5578220 -1000207

6 -5754685 -2339659 3049513

6 -8316915 -3199086 -1179232

9 -4640502 -1672584 3423704

9 -6666605 -2168530 4032629

9 -5449032 -3656596 3022193

9 -9352022 -2581050 -1790896

9 -7507208 -3666429 -2158767

9 -8808944 -4268615 -0522437

6 -1030136 -2385849 2589872

7 -2068220 -2101606 1798593

6 -2708687 -3039732 0949566

6 -3378188 -2582537 -0194055

6 -2726587 -4409315 1251850

6 -4035793 -3478843 -1033481

1 -3388371 -1527622 -0437016

6 -3369076 -5308480 0405964

1 -2260949 -4783641 2156264

S92

6 -4018674 -4840458 -0735822

1 -4563004 -3118202 -1908636

1 -3379790 -6365616 0644680

35 -4907907 -6073838 -1885840

1 -0704184 -3417745 2588345

6 -0596125 -1555624 3697771

6 0234753 -2155508 4671148

6 -0940847 -0194926 3839010

6 0689040 -1421856 5763856

1 0517859 -3198683 4562012

6 -0472649 0530814 4930620

1 -1563483 0296928 3099537

6 0335998 -0076036 5896578

1 1319279 -1898537 6508342

1 -0725109 1582143 5017163

1 0695915 0498894 6744363

45 4947036 -0942412 -1105281

8 5429635 1055251 -1383802

6 6336076 1357762 -2225602

8 6992659 0541184 -2946938

45 6631368 -1483603 -2739821

8 6192832 -3481205 -2442308

6 5277772 -3787883 -1611194

8 4594054 -2973158 -0913533

8 3576050 -0851696 -2661577

6 3981515 -1079744 -3846512

8 5170145 -1366405 -4193774

8 6433001 -1082557 0346301

6 7621889 -1368982 -0014641

8 8015278 -1570571 -1204420

6 4955785 -5257974 -1459371

1 4319622 -5566451 -2296019

1 4421239 -5439061 -0526491

1 5874329 -5846873 -1505058

6 8652568 -1514857 1084018

1 8432496 -0833799 1908156

1 9653756 -1333959 0690898

1 8611458 -2538808 1470992

6 2939662 -1028933 -4943933

1 3417689 -0922379 -5918157

1 2246622 -0204247 -4764227

1 2365648 -1961705 -4933268

6 6644164 2829037 -2396547

1 7605040 2960799 -2894404

1 6638070 3325105 -1424281

1 5857287 3288616 -3001914

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-si-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1783170 cm-1)

Electronic energy=-91044118311

Zero-point correction= 1299863 (HartreeParticle)

Thermal correction to Energy= 1412880

Thermal correction to Enthalpy= 1413825

S93

Thermal correction to Gibbs Free Energy= 1125092

Sum of electronic and zero-point Energies= -9103111968

Sum of electronic and thermal Energies= -9102998951

Sum of electronic and thermal Enthalpies= -9102998007

Sum of electronic and thermal Free Energies= -9103286739

Cartesian Coordinates

6 0207408 -1471668 2401759

6 -0288414 -1225979 1085071

8 -0697107 -0086849 0718114

8 -0331735 -2287213 0259910

6 -0389391 -2036952 -1156413

1 -0228674 -3010255 -1620205

1 0408625 -1346898 -1442552

1 -1359554 -1638530 -1457396

7 0646489 -0296960 3071640

6 1649228 0490149 2599692

8 2171944 0373987 1495287

8 1977158 1436079 3506875

1 0301454 -0080440 4000008

6 0737452 -2752582 2906842

6 0286644 -4016389 2456550

6 1682611 -2750199 3957295

6 0771282 -5197201 3013264

1 -0441703 -4072604 1658631

6 2161462 -3935695 4512779

1 2061569 -1805385 4329177

6 1712618 -5171464 4046525

1 0403695 -6148554 2637059

1 2895506 -3888296 5312811

1 2083794 -6095528 4479897

6 3074619 2309401 3146805

1 2983378 2568780 2088912

1 4013298 1761459 3268582

6 3024236 3536192 4020117

6 1809798 4183987 4284022

6 4207003 4081781 4530198

6 1783156 5361810 5030924

1 0884489 3757203 3912493

6 4182468 5262046 5276711

1 5153291 3580567 4341268

6 2970490 5906231 5527560

1 0834082 5856672 5213553

1 5109600 5673333 5666122

1 2949651 6823907 6108511

1 -1570591 0200671 -0186332

6 -8287229 2446260 -2620932

6 -8303161 1166935 -2013584

6 -7143691 0528763 -1624716

6 -5901411 1158798 -1916452

6 -5814499 2369359 -2587385

6 -7030444 3077562 -2890547

1 -9260643 0696076 -1808842

6 -2903788 3957502 -4547219

6 -2041259 4249519 -3463127

6 -2315234 3841773 -2171086

S94

6 -3537015 3140786 -1953325

6 -4483882 2939062 -2944341

6 -4144808 3288193 -4297756

1 -1137363 4818065 -3661317

6 -4592125 3304093 -6692479

6 -4965461 2960421 -5411602

1 -5230192 3033332 -7528509

1 -5889336 2419028 -5247394

6 -3383902 4000507 -6931407

6 -2558158 4317617 -5878300

1 -3106934 4271580 -7945694

1 -1618929 4837139 -6048566

6 -8237878 5035575 -3698268

6 -7048920 4398367 -3419723

1 -8224138 6047042 -4093506

1 -6112230 4913186 -3594006

6 -9476339 4391415 -3467621

6 -9496476 3124244 -2934257

1 -10405029 4904468 -3698408

1 -10439466 2624154 -2730211

8 -3798864 2660448 -0668610

8 -4734790 0473566 -1589634

15 -3718456 1042825 -0440358

8 -2355702 0505792 -0931741

8 -4150297 0717963 0952847

1 -3503598 -0848457 1798485

6 -1380010 4187054 -1069617

6 0004096 4138423 -1284900

6 -1844502 4653818 0170918

6 0896454 4571273 -0303427

6 -0946528 5071296 1151703

6 0430751 5045202 0921557

6 -7239374 -0788653 -0929843

6 -6972695 -0905067 0441904

6 -7688732 -1912935 -1629843

6 -7182324 -2120084 1095247

6 -7868351 -3133428 -0973288

6 -7629160 -3241480 0394011

1 -6594251 -0052011 0993486

1 -7896900 -1836601 -2692033

1 -7774075 -4186831 0901892

1 0390747 3748328 -2219524

1 -2907605 4705904 0366526

1 1124485 5375821 1685449

6 -1464798 5522994 2491392

6 2369614 4604314 -0613984

9 3125940 4516535 0505813

9 -0707105 6507791 3021253

9 -2733495 5973374 2423948

9 -1459307 4505256 3395678

9 2737411 3605154 -1440068

9 2715737 5764263 -1223461

6 -6978799 -2211504 2584892

6 -8250528 -4345475 -1780504

9 -6016794 -1364555 3013860

9 -8107552 -1899877 3260363

9 -6622546 -3458123 2968017

S95

9 -9200896 -4054038 -2696816

9 -7185458 -4827291 -2464688

9 -8718250 -5346330 -1008527

6 -2247092 -1682234 3189599

7 -3092856 -1722919 2154797

6 -3446046 -2908265 1460987

6 -3820278 -2831808 0112152

6 -3469815 -4151674 2109395

6 -4189653 -3980665 -0583814

1 -3819267 -1878863 -0402159

6 -3821077 -5303516 1411603

1 -3239742 -4228520 3165890

6 -4176105 -5214094 0066112

1 -4493282 -3915700 -1621979

1 -3837368 -6261630 1918082

35 -4668934 -6791651 -0884213

1 -1855974 -2637245 3515740

6 -2159309 -0574816 4123528

6 -1541293 -0822150 5370157

6 -2638723 0722045 3844639

6 -1424802 0192258 6317017

1 -1157365 -1815078 5588093

6 -2507671 1730546 4795113

1 -3106203 0946055 2891855

6 -1908031 1472236 6031385

1 -0956021 -0015042 7274102

1 -2860038 2729452 4561625

1 -1811327 2265957 6765884

45 4168104 -0304032 0440620

8 4736092 1681357 0064352

6 5796275 1929035 -0566556

8 6609558 1036123 -1011255

45 6194746 -0990283 -0683995

8 5673388 -2941678 -0300292

6 4585926 -3172731 0323678

8 3765199 -2300358 0747663

8 3205737 -0416044 -1398088

6 3875940 -0755345 -2423187

8 5115739 -1041628 -2451805

8 5261726 -0246099 2210351

6 6495742 -0556739 2178585

8 7160928 -0884787 1146441

6 4230981 -4623931 0556970

1 3844719 -5047429 -0376396

1 3467477 -4711532 1330247

1 5127145 -5185580 0829607

6 7236566 -0568303 3498486

1 6771083 0119111 4206362

1 8286894 -0314760 3346017

1 7188451 -1579165 3917712

6 3128886 -0857939 -3736134

1 3768557 -0531580 -4558384

1 2212939 -0266631 -3703401

1 2866967 -1906656 -3913446

6 6155944 3370785 -0838366

1 7182133 3563841 -0513483

1 5464047 4037101 -0326790

S96

1 6110178 3555780 -1916413

6 10265433 -2694039 -3324282

1 10589997 -2968679 -2310160

8 9112928 -3417099 -3710472

1 8403016 -3183806 -3090512

6 10072941 -1173417 -3356176

1 11003466 -0715964 -2990296

8 9784150 -0778806 -4687968

1 9793517 0187108 -4717976

6 8918112 -0735256 -2453195

8 8195586 -1539314 -1863297

8 8774890 0575426 -2426740

1 7969756 0848571 -1895379

6 11412325 -3070122 -4276221

8 12525038 -2618611 -4144611

8 11075881 -3939091 -5236532

1 10123238 -4126459 -5127511

-----------------------------------------------------------------------------

Type-I Transition State

re-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2784146 cm-1)

Electronic energy=-73638429955

Zero-point correction= 0971560 (HartreeParticle)

Thermal correction to Energy= 1049070

Thermal correction to Enthalpy= 1050014

Thermal correction to Gibbs Free Energy= 0846849

Sum of electronic and zero-point Energies= -7362871435

Sum of electronic and thermal Energies= -7362793926

Sum of electronic and thermal Enthalpies= -7362792982

Sum of electronic and thermal Free Energies= -7362996147

Cartesian Coordinates

6 -1381699 -3597644 -0981376

6 -0087846 -3062377 -1185351

8 0059011 -1820680 -1465732

8 0967066 -3885002 -1036923

6 2278877 -3374187 -1315670

1 2304925 -2885990 -2293439

1 2597351 -2666572 -0548757

1 2935732 -4241490 -1314246

7 -2414625 -2639493 -1187106

6 -3392536 -2741879 -2155422

8 -3730788 -3749206 -2745748

8 -3963121 -1515209 -2309142

1 -2124099 -1683002 -1023515

6 -1747738 -4997276 -0744770

6 -3032768 -5303057 -0236257

6 -0869905 -6082276 -0966278

6 -3404683 -6608937 0064126

1 -3751735 -4504025 -0096733

6 -1253418 -7389742 -0671025

1 0112195 -5899212 -1377934

6 -2516094 -7666877 -0145868

S97

1 -4399569 -6802250 0456194

1 -0554202 -8199878 -0860880

1 -2808049 -8687241 0084317

6 -5149366 -1465834 -3139123

1 -5122559 -0472001 -3587216

1 -5066650 -2228261 -3915542

6 -6391156 -1658267 -2303168

6 -6959599 -0569655 -1629404

6 -6959701 -2929462 -2147279

6 -8078749 -0743638 -0814717

1 -6514946 0415464 -1744188

6 -8082389 -3104953 -1336337

1 -6506585 -3777001 -2653021

6 -8643070 -2013660 -0668502

1 -8505147 0107336 -0291783

1 -8519474 -4093565 -1225643

1 -9517589 -2150923 -0038438

1 1008407 -1055879 -1221384

1 -0552128 -0869725 1541452

6 1498373 -5380328 2517232

6 0319224 -4801105 2058745

6 0195773 -3396894 1976518

6 1284681 -2592169 2378341

6 2450553 -3182097 2849489

6 2567413 -4574694 2916111

1 1577568 -6461779 2572415

1 -0513319 -5428828 1761815

1 1217930 -1509772 2347324

1 3260417 -2550102 3191380

1 3485405 -5019394 3287824

6 -1080751 -2841241 1577302

1 -1932445 -3508014 1571906

7 -1340413 -1531231 1582589

6 -2608333 -0918371 1738792

6 -3817903 -1623368 1662893

6 -2620462 0449583 2047187

6 -5022198 -0969347 1901767

1 -3837515 -2670939 1390959

6 -3824984 1100515 2301928

1 -1682386 0994041 2098269

6 -5019213 0386253 2230205

1 -5957756 -1509895 1820832

1 -3831383 2151860 2558788

35 -6673087 1274263 2576337

6 5802023 2756655 -2142221

6 5985392 1461570 -1602126

6 5116792 0918764 -0674693

6 4021697 1722829 -0243202

6 3843635 3030828 -0660556

6 4712943 3561052 -1677319

1 6844441 0881358 -1927070

6 1888322 5924991 0934574

6 0574353 5485937 0649970

6 0302260 4243733 0102623

6 1422197 3414428 -0216624

6 2733257 3851092 -0097843

6 2995544 5100189 0560694

S98

1 -0244985 6166257 0859844

6 4504562 6750541 1525499

6 4305756 5546301 0886774

1 5513377 7065913 1775115

1 5154885 4919981 0640297

6 3408639 7579401 1864842

6 2127721 7172003 1574118

1 3582147 8529070 2361805

1 1275694 7791791 1840583

6 5372353 5293098 -3259970

6 4518715 4834370 -2280783

1 5197175 6265142 -3711480

1 3678216 5444417 -1973836

6 6470094 4510335 -3688812

6 6676014 3266171 -3140658

1 7137884 4888581 -4456886

1 7504287 2645508 -3472051

8 1188372 2151581 -0744097

8 3103504 1176557 0651410

15 1612737 0793668 0083148

8 0710996 0493434 1236716

8 1813125 -0256740 -1021880

6 -1109662 3877180 -0190995

6 -2135970 4354192 0640966

6 -1478506 3150443 -1335647

6 -3477622 4153970 0319170

6 -2824123 2934177 -1638403

6 -3834961 3443346 -0825040

6 5394681 -0441627 -0143897

6 5724767 -1477602 -1028369

6 5457996 -0693835 1235565

6 6126929 -2726535 -0549760

6 5874079 -1939343 1706027

6 6211759 -2964308 0819767

1 5671148 -1304486 -2097647

1 5201979 0089465 1939110

1 6536270 -3928785 1190948

1 -1887248 4881448 1555307

1 -0715483 2757320 -1995394

1 -4876594 3279976 -1068368

6 -3164670 2180082 -2898471

6 -4532600 4755775 1209691

9 -5762221 4278236 0944707

9 -4486919 1884389 -2969818

9 -2863088 2902247 -4000905

9 -2482557 1023029 -2987454

9 -4270133 4510060 2519994

9 -4582153 6100569 1077796

6 6431169 -3829186 -1529820

6 6054165 -2164720 3184172

9 7046520 -3356979 -2634430

9 7221715 -4779646 -0991771

9 5299443 -4448638 -1950954

9 7320234 -1915598 3578519

9 5245397 -1366947 3918937

9 5779450 -3445479 3531905

S99

-----------------------------------------------------------------------------

Type-II Transition State

re-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4400643 cm-1)

Electronic energy=-84969970739

Zero-point correction= 1184110 (HartreeParticle)

Thermal correction to Energy= 1284752

Thermal correction to Enthalpy= 1285696

Thermal correction to Gibbs Free Energy= 1031410

Sum of electronic and zero-point Energies= -8495812963

Sum of electronic and thermal Energies= -8495712322

Sum of electronic and thermal Enthalpies= -8495711378

Sum of electronic and thermal Free Energies= -8495965664

Cartesian Coordinates

6 -1756540 -1087735 2767448

6 -0650567 -1445928 1930180

8 -0266240 -0657159 1009507

8 -0028707 -2590692 2192290

6 0952095 -3087816 1259552

1 0539522 -3072891 0249385

1 1866130 -2496070 1306910

1 1147615 -4110304 1573098

7 -2527919 -0015434 2222982

6 -3234853 -0131419 1062038

8 -3275414 -1150662 0378637

8 -3895177 1014186 0815830

1 -2594261 0879919 2684090

6 -2462075 -1981640 3712667

6 -3700067 -1551728 4245830

6 -1969188 -3226252 4168859

6 -4401705 -2313557 5175547

1 -4126817 -0614356 3907898

6 -2681653 -3986826 5095903

1 -1032032 -3603738 3790122

6 -3898292 -3540462 5611530

1 -5352787 -1947581 5552617

1 -2275809 -4943884 5413204

1 -4447324 -4139257 6332230

6 -4872442 1019309 -0268285

1 -4850233 2048111 -0631811

1 -4532696 0355923 -1060664

6 -6242293 0647559 0241068

6 -7107422 1634564 0731260

6 -6662456 -0691223 0244019

6 -8370421 1297301 1218442

1 -6788361 2674319 0727799

6 -7925516 -1028040 0734412

1 -6000514 -1464220 -0136174

6 -8781075 -0037452 1221385

1 -9033100 2073271 1591636

1 -8242703 -2067301 0733559

1 -9765066 -0303250 1598046

1 0784817 -0629295 0509456

S100

45 -2574153 -3485802 -3726439

8 -1670066 -4992764 -2644744

6 -1527323 -4847309 -1389896

8 -1886610 -3835438 -0704666

45 -2853040 -2263872 -1669200

8 -3783436 -0782993 -2787123

6 -3899126 -0927685 -4048533

8 -3497772 -1926232 -4721114

8 -0762661 -2530137 -3982051

6 -0399891 -1669711 -3116594

8 -1020780 -1377235 -2043737

8 -4411801 -4371703 -3382643

6 -5053936 -4059145 -2330975

8 -4677887 -3231242 -1439210

6 -4592491 0189110 -4795926

1 -4217121 1152802 -4446637

1 -4438868 0082459 -5869922

1 -5665515 0149737 -4580836

6 -6396134 -4722859 -2112869

1 -7182272 -3961894 -2136170

1 -6585487 -5469903 -2883606

1 -6416840 -5186961 -1123142

6 0866690 -0894994 -3397278

1 1411291 -0713468 -2468752

1 1485792 -1423653 -4123211

1 0580877 0074855 -3819198

6 -0842186 -5974223 -0646529

1 -1183310 -6005702 0389500

1 -1039496 -6924421 -1145369

1 0240315 -5807431 -0650769

1 0710667 1441495 2816117

6 1444631 -2378264 6107080

6 0441606 -1560405 5592962

6 0739890 -0591044 4614371

6 2072717 -0448230 4178819

6 3068454 -1261338 4708299

6 2760851 -2233048 5665853

1 1198593 -3119128 6861850

1 -0575744 -1662814 5953226

1 2341460 0313277 3453969

1 4094045 -1117343 4391271

1 3549870 -2860129 6068088

6 -0332384 0289752 4163226

1 -1223786 0298323 4776815

7 -0091630 1411113 3460489

6 -0909124 2561696 3454210

6 -1882227 2796984 4440140

6 -0699350 3522330 2452330

6 -2656539 3954154 4400254

1 -2031181 2103960 5260626

6 -1463715 4684801 2423339

1 0066434 3349151 1702517

6 -2446747 4891312 3391478

1 -3407074 4130541 5162068

1 -1302702 5424028 1650056

35 -3508209 6475886 3348866

6 6303974 -0443783 -2983559

S101

6 6101033 -1359967 -1924673

6 5411901 -1017869 -0778264

6 4915333 0313300 -0666436

6 5147198 1277365 -1634694

6 5813664 0895126 -2853333

1 6504335 -2364281 -2020579

6 4917785 5109778 -1589509

6 3508996 5237433 -1580785

6 2658734 4157592 -1409632

6 3271557 2869863 -1282114

6 4631881 2666207 -1461349

6 5501678 3805168 -1533499

1 3094389 6228149 -1734903

6 7711144 4825862 -1590938

6 6919202 3700345 -1527797

1 8792249 4724256 -1572340

1 7376003 2719963 -1457075

6 7131063 6114271 -1675498

6 5762475 6250233 -1675404

1 7768498 6991494 -1731497

1 5304548 7234421 -1728455

6 6606227 1351499 -5114302

6 5970003 1768863 -3965851

1 6704784 2037141 -5950765

1 5571530 2774035 -3913747

6 7125281 0039908 -5220604

6 6970882 -0839072 -4174814

1 7629711 -0271817 -6130145

1 7345209 -1856804 -4246571

8 2467192 1762315 -1063594

8 4192232 0657122 0470294

15 2571137 0912355 0347093

8 2116206 1683075 1545349

8 1895623 -0420640 0005559

6 1184721 4364370 -1463371

6 0635976 5615712 -1123549

6 0304623 3380648 -1942637

6 -0718871 5883261 -1302904

6 -1060788 3641841 -2077140

6 -1585669 4894413 -1774972

6 5254984 -2046423 0285609

6 4699228 -3291188 -0031552

6 5770508 -1849872 1576307

6 4666472 -4320823 0913707

6 5755391 -2888503 2506359

6 5201025 -4130606 2184187

1 4288990 -3454636 -1022682

1 6204760 -0892893 1842085

1 5186285 -4932001 2912432

1 1270602 6398061 -0725878

1 0680906 2405206 -2216471

1 -2640843 5098577 -1908091

6 -1957752 2512580 -2518792

6 -1270749 7239424 -0947673

9 -2244301 7617383 -1801606

9 -3214242 2939411 -2797870

9 -1487317 1905098 -3633677

S102

9 -2052735 1571204 -1562877

9 -1816744 7251677 0294673

9 -0316197 8193653 -0963641

6 4037948 -5633551 0527848

6 6427956 -2716178 3842740

9 4583830 -6133603 -0599689

9 4159052 -6565064 1492653

9 2708528 -5485850 0277138

9 7701647 -3161594 3820612

9 6468292 -1419595 4227325

9 5789035 -3406806 4817901

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-si-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1768246 cm-1)

Electronic energy=-91044156706

Zero-point correction= 1302229 (HartreeParticle)

Thermal correction to Energy= 1414497

Thermal correction to Enthalpy= 1415441

Thermal correction to Gibbs Free Energy= 1132657

Sum of electronic and zero-point Energies= -9103113441

Sum of electronic and thermal Energies= -9103001174

Sum of electronic and thermal Enthalpies= -9103000229

Sum of electronic and thermal Free Energies= -9103283014

Cartesian Coordinates

6 -0729224 -2053327 3018850

6 -0477243 -0722265 2556942

8 -0682759 -0438769 1326286

8 -0110088 0187450 3443608

6 0353257 1481941 2998802

1 1120164 1350267 2234064

1 -0473817 2076971 2613789

1 0777580 1946772 3884949

7 -0858176 -2992462 1947467

6 0210273 -3329633 1163939

8 1345103 -2893095 1322925

8 -0163890 -4229511 0236704

1 -1758333 -3326450 1635090

6 -0276520 -2620607 4313959

6 -0487434 -3999642 4540873

6 0316426 -1881039 5360351

6 -0133519 -4605035 5743286

1 -0914956 -4605211 3749346

6 0676982 -2496155 6559583

1 0507177 -0826413 5234377

6 0452174 -3856745 6766265

1 -0308094 -5669234 5875426

1 1143426 -1898374 7338100

1 0735081 -4327922 7702914

6 0891892 -4830312 -0573990

1 0380926 -5095297 -1501254

1 1650507 -4079589 -0786862

S103

6 1469731 -6049515 0099885

6 0851945 -7298575 -0048577

6 2622765 -5948447 0892323

6 1370915 -8429821 0581190

1 -0040246 -7383891 -0664761

6 3141327 -7081479 1522529

1 3107440 -4984670 1018028

6 2518632 -8321844 1369692

1 0884300 -9392946 0454273

1 4034655 -6994011 2134874

1 2927132 -9201588 1859508

1 -0881942 0576466 0954511

45 5038687 -0232035 -0390517

8 5069962 0782397 1411330

6 4200485 0500804 2296429

8 3276753 -0368768 2193522

45 3155851 -1496595 0449234

8 3167478 -2514328 -1363140

6 4015881 -2203772 -2259305

8 4909978 -1305043 -2158362

8 3683599 1146058 -1181202

6 2420784 0926651 -1052921

8 1926238 -0022558 -0389093

8 6273391 -1672799 0406731

6 5754424 -2659115 1020376

8 4511114 -2861338 1201249

6 3957802 -2987895 -3551368

1 2919982 -3081981 -3877419

1 4561259 -2505716 -4320659

1 4344120 -3996856 -3372833

6 6699367 -3697497 1582783

1 6541887 -4646684 1061340

1 7735331 -3380995 1462396

1 6473649 -3860769 2639857

6 1472699 1850283 -1776375

1 0566198 1993268 -1184559

1 1948898 2805280 -2004839

1 1188008 1365842 -2717299

6 4258156 1301385 3580102

1 3772379 0755105 4389738

1 5296458 1521783 3834685

1 3738287 2254545 3435497

1 -3638762 -0748426 1593464

6 -2821207 0462823 6465105

6 -2733173 -0609943 5581232

6 -3062156 -0445222 4221467

6 -3499865 0816154 3772610

6 -3595668 1877907 4666003

6 -3250494 1710698 6010482

1 -2565624 0318956 7510587

1 -2415737 -1581926 5941834

1 -3793688 0967549 2738835

1 -3966240 2833596 4316085

1 -3328983 2549942 6694195

6 -3015074 -1620372 3349041

1 -2991583 -2573465 3861786

7 -3602861 -1623289 2135266

S104

6 -4162603 -2745393 1486685

6 -4286091 -4002938 2101415

6 -4664125 -2565514 0186970

6 -4883770 -5061841 1420983

1 -3937903 -4175870 3113471

6 -5273171 -3621101 -0484083

1 -4577606 -1591043 -0284324

6 -5376335 -4867844 0132809

1 -4973627 -6030054 1900030

1 -5665641 -3478290 -1482417

35 -6200950 -6317623 -0791658

6 -1874457 6384241 -2266979

6 -1617469 6308993 -0877349

6 -2097728 5275924 -0098172

6 -2897274 4275545 -0723336

6 -3234887 4326019 -2067386

6 -2679504 5373849 -2885417

1 -1021116 7090212 -0413942

6 -5887696 2474731 -4149089

6 -5289448 1191871 -4159515

6 -4181305 0881565 -3390892

6 -3625094 1934137 -2598265

6 -4063173 3247398 -2680659

6 -5270453 3529484 -3403798

1 -5718621 0436701 -4810715

6 -7065546 5023615 -4092574

6 -5899851 4803918 -3391867

1 -7536832 6001478 -4059156

1 -5459566 5604336 -2808392

6 -7658725 3986887 -4851886

6 -7079065 2739810 -4878243

1 -8574056 4176901 -5404178

1 -7530863 1932129 -5448107

6 -2288532 6452129 -5038452

6 -2846673 5433596 -4297700

1 -2427793 6468987 -6115419

1 -3412395 4659155 -4799481

6 -1530860 7471310 -4415292

6 -1326069 7431412 -3056345

1 -1103385 8271414 -5011960

1 -0729748 8194695 -2563458

8 -2549284 1648834 -1773510

8 -3367478 3228220 0057087

15 -2729348 1719637 -0132125

8 -3716716 0727471 0400468

8 -1293661 1712003 0389370

6 -3574040 -0474092 -3468782

6 -4375524 -1595151 -3745153

6 -2190145 -0677373 -3346281

6 -3813581 -2860376 -3907705

6 -1637628 -1951601 -3479121

6 -2438297 -3053938 -3767915

6 -1763805 5259992 1352242

6 -0422757 5286014 1751575

6 -2760176 5329432 2337420

6 -0081799 5383868 3103657

6 -2413145 5452280 3682569

S105

6 -1072744 5475339 4077153

1 0357861 5226787 1000651

1 -3804754 5309113 2048669

1 -0809327 5564496 5123968

1 -5451284 -1487249 -3818981

1 -1538265 0159605 -3139716

1 -2005616 -4041246 -3871345

6 -0160530 -2116125 -3227407

6 -4692284 -4023957 -4285992

9 -4756360 -4183332 -5626435

9 0301430 -3312858 -3665386

9 0566332 -1156445 -3850927

9 0122312 -2029944 -1914422

9 -4242612 -5184018 -3768624

9 -5966315 -3849230 -3852608

6 1373278 5351078 3488334

6 -3483840 5658436 4721423

9 2116027 6156720 2703339

9 1575398 5717444 4767942

9 1888738 4096845 3347596

9 -3695257 6968449 4965990

9 -4669312 5131218 4337536

9 -3151759 5087405 5904246

6 9192116 2082948 -2325915

1 9325259 2364769 -1271262

8 9299769 0684416 -2504464

1 8582150 0270046 -1998467

6 7852466 2660215 -2797103

1 7859429 3735891 -2570426

8 7717544 2418876 -4188837

1 6944677 2908229 -4500553

6 6671537 2010522 -2073480

8 6808157 1057953 -1303677

8 5519558 2556292 -2407419

1 4747159 2076786 -1983178

6 10325946 2758463 -3114415

8 10487789 3955556 -3099488

8 11110618 1914741 -3794219

1 10751646 1017188 -3652445

-----------------------------------------------------------------------------

Type-I Transition State

si-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2593188 cm-1)

Electronic energy=-73638427995

Zero-point correction= 0970946 (HartreeParticle)

Thermal correction to Energy= 1048517

Thermal correction to Enthalpy= 1049461

Thermal correction to Gibbs Free Energy= 0844975

Sum of electronic and zero-point Energies= -7362871854

Sum of electronic and thermal Energies= -7362794283

Sum of electronic and thermal Enthalpies= -7362793339

Sum of electronic and thermal Free Energies= -7362997825

Cartesian Coordinates

S106

6 -2800679 1705723 -1962406

6 -1635670 1013163 -2406652

8 -1095178 0072329 -1746774

8 -1103308 1436994 -3568467

6 -0083840 0642335 -4195919

1 -0006892 1031312 -5211625

1 -0381730 -0407247 -4218971

1 0873406 0749539 -3683483

7 -3500751 1058881 -0896436

6 -4365457 0012957 -1124538

8 -4359017 -0736959 -2082540

8 -5258369 -0050101 -0098697

1 -3739834 1597780 -0075950

6 -3539355 2749118 -2696161

6 -3024062 3483046 -3794226

6 -4839641 3106478 -2256865

6 -3767288 4491801 -4405421

1 -2042547 3252379 -4176840

6 -5571937 4118622 -2870243

1 -5295757 2569035 -1433674

6 -5043878 4824646 -3952646

1 -3336100 5021674 -5251132

1 -6568223 4348806 -2501847

1 -5617432 5610470 -4435348

6 -6246319 -1100909 -0187429

1 -5734933 -2066949 -0183813

1 -6786783 -1008833 -1133773

6 -7168671 -0971395 0996508

6 -6658270 -1061205 2299211

6 -8541318 -0775384 0816471

6 -7506690 -0950917 3398902

1 -5592512 -1210379 2443006

6 -9395618 -0676919 1917558

1 -8944508 -0699268 -0190429

6 -8879011 -0761728 3210459

1 -7094115 -1008778 4401731

1 -10460690 -0527668 1763679

1 -9540588 -0679610 4068348

1 0149169 -0257244 -1757814

6 5781532 -1735881 2801043

6 5693144 -0372019 2431344

6 4922529 0051826 1366037

6 4225630 -0938707 0616046

6 4338855 -2297003 0873935

6 5090368 -2720353 2023300

1 6252657 0360740 3006106

6 3572880 -5198099 -1554244

6 2169689 -5031500 -1663931

6 1503082 -4009403 -1019472

6 2270028 -3132620 -0201857

6 3634447 -3267896 -0012079

6 4329721 -4299156 -0733161

1 1607670 -5725624 -2282817

6 6367397 -5444541 -1423449

6 5744340 -4445039 -0708885

1 7449525 -5531722 -1392872

S107

1 6338305 -3751783 -0125628

6 5613730 -6354178 -2202086

6 4245782 -6227729 -2266810

1 6118163 -7140667 -2755305

1 3655729 -6907742 -2875494

6 5867510 -4433693 3571972

6 5143612 -4074114 2456585

1 5886937 -5472755 3887282

1 4595388 -4828098 1904813

6 6580522 -3463447 4315468

6 6533552 -2142263 3936869

1 7151827 -3763245 5188828

1 7061415 -1383640 4508625

8 1609176 -2080514 0433410

8 3408632 -0512957 -0431903

15 1786628 -0584145 -0204974

8 1236336 -0565015 -1648573

8 1258550 0422160 0764011

1 -0103457 1578848 0547931

6 0044885 -3799810 -1206577

6 -0489148 -3711893 -2496531

6 -0820008 -3680480 -0109578

6 -1853973 -3486033 -2685856

6 -2182304 -3469731 -0307105

6 -2710486 -3359490 -1595975

6 4867747 1498314 1026415

6 4632365 2444792 2032250

6 5130851 1953579 -0274448

6 4669706 3811379 1748968

6 5179651 3320398 -0547459

6 4948394 4259210 0459587

1 4412209 2111642 3040507

1 5308140 1239924 -1070207

1 4983063 5319761 0242261

1 0168014 -3795292 -3355499

1 -0427972 -3756838 0897174

1 -3759276 -3146078 -1755025

6 -3090774 -3304359 0880208

6 -2379871 -3304551 -4085316

9 -1752687 -4131603 -4957282

9 -4290137 -3898265 0682502

9 -2561901 -3823715 2009156

9 -3347485 -1995064 1138517

9 -3699478 -3549418 -4170227

9 -2173405 -2044066 -4536838

6 4350976 4802988 2837900

6 5562548 3792531 -1925102

9 4814044 4388722 4037875

9 4892426 6014265 2587065

9 3018256 4983236 2971434

9 4999887 4985380 -2223307

9 6898271 3942603 -2052106

9 5172582 2914787 -2881041

6 0073264 5431945 -2803951

6 -0785814 4791739 -1914477

6 -0362984 3645025 -1210498

6 0942847 3155153 -1424855

S108

6 1785170 3788971 -2329848

6 1357119 4929463 -3019266

1 -0263548 6319426 -3330821

1 -1786447 5178924 -1755554

1 1302409 2293492 -0874232

1 2778220 3393368 -2504625

1 2029871 5424784 -3712952

6 -1297173 3036097 -0284559

1 -2246186 3540984 -0146680

7 -0967141 2138217 0641448

6 -1764628 1781156 1756197

6 -2647223 2690896 2357074

6 -1622740 0493201 2290798

6 -3402487 2304850 3462915

1 -2727461 3709875 1992619

6 -2369305 0111313 3400490

1 -0931536 -0200779 1827957

6 -3258750 1017337 3977783

1 -4082032 3007695 3930621

1 -2269411 -0890319 3801390

35 -4275008 0496219 5507689

-----------------------------------------------------------------------------

Type-II Transition State

si-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2314139 cm-1)

Electronic energy=-84969971643

Zero-point correction= 1183515 (HartreeParticle)

Thermal correction to Energy= 1284306

Thermal correction to Enthalpy= 1285250

Thermal correction to Gibbs Free Energy= 1029013

Sum of electronic and zero-point Energies= -8495813649

Sum of electronic and thermal Energies= -8495712858

Sum of electronic and thermal Enthalpies= -8495711914

Sum of electronic and thermal Free Energies= -8495968151

Cartesian Coordinates

6 1095266 -2358465 -0721659

6 0299557 -1370893 -1372039

8 -0249292 -0406338 -0753931

8 0115413 -1535097 -2696879

6 -0480282 -0469384 -3450551

1 -0283649 -0713728 -4494834

1 -0017460 0487087 -3195893

1 -1556488 -0414307 -3279339

7 1490052 -2014819 0610284

6 2588996 -1250962 0878380

8 3140807 -0522273 0059104

8 2958230 -1409143 2162841

1 1142652 -2530517 1405677

6 1820282 -3476935 -1347037

6 1715700 -3856473 -2708085

6 2648739 -4289063 -0530694

6 2401867 -4963454 -3207302

S109

1 1104688 -3273792 -3378846

6 3322383 -5396949 -1034606

1 2777511 -4037754 0515829

6 3207332 -5748402 -2381830

1 2299445 -5211771 -4260818

1 3948114 -5985024 -0368337

1 3735020 -6611455 -2777253

6 4084779 -0609746 2629663

1 3822520 0445659 2545636

1 4942151 -0806845 1986071

6 4362173 -1002862 4055656

6 3882561 -0231966 5120991

6 5109750 -2155112 4334810

6 4145763 -0603644 6440613

1 3308542 0665685 4911689

6 5371554 -2530721 5651962

1 5488107 -2756390 3511675

6 4889694 -1753794 6708396

1 3770248 0004797 7258393

1 5954739 -3424655 5855246

1 5096177 -2042667 7735170

1 -1310889 0261094 -1092916

45 6966838 1036413 -2244830

8 7025137 -0783908 -3219639

6 6160276 -1667735 -2916446

8 5233822 -1546458 -2053488

45 5068111 0223114 -1003695

8 5045516 2053039 0003225

6 5916660 2931252 -0306198

8 6818311 2811886 -1193023

8 5657530 1744703 -3671276

6 4410417 1558117 -3502420

8 3865493 0974851 -2512251

8 8199835 0279023 -0763843

6 7670754 -0327269 0217263

8 6422578 -0508855 0401150

6 5855071 4249263 0435285

1 5092712 4881063 -0030914

1 6816583 4760713 0378741

1 5570739 4083261 1476614

6 8606824 -0918663 1248886

1 8125431 -0952209 2227673

1 9532072 -0342383 1293141

1 8854706 -1943753 0952368

6 3480458 2097140 -4567353

1 2971654 2982324 -4175138

1 2718870 1350413 -4804358

1 4040202 2367899 -5462922

6 6256499 -2993567 -3638371

1 6391778 -2819619 -4708695

1 5366653 -3595957 -3454845

1 7140171 -3530435 -3277892

6 -7899219 1717215 1767059

6 -7832018 0540202 0982277

6 -6812090 0319178 0077916

6 -5817069 1327895 -0060198

6 -5885079 2545260 0598312

S110

6 -6916785 2742393 1579281

1 -8613971 -0205914 1092993

6 -4217581 5857161 -0442681

6 -2865343 5509055 -0210355

6 -2489331 4246958 0208219

6 -3524761 3296115 0444319

6 -4869280 3593233 0296982

6 -5243846 4886443 -0206003

1 -2100954 6264155 -0370296

6 -6894117 6495063 -0998018

6 -6585553 5241586 -0517036

1 -7925451 6740438 -1233865

1 -7372876 4510170 -0381091

6 -5881967 7464261 -1194135

6 -4571379 7147112 -0924349

1 -6141602 8450120 -1567830

1 -3781072 7875108 -1087014

6 -7975230 4030289 3356046

6 -6980112 3892576 2413521

1 -7997993 4913478 3987592

1 -6225034 4662897 2312023

6 -8964327 3030946 3514905

6 -8922851 1897915 2736456

1 -9745986 3156612 4258015

1 -9666937 1115308 2858459

8 -3168558 2019148 0874371

8 -4728555 1072781 -0900117

15 -3315176 0740469 -0139097

8 -2262704 0846231 -1265250

8 -3351300 -0510090 0676537

1 -2271150 -1908866 0741172

6 -1053884 3913978 0384104

6 -0119458 4325218 -0575980

6 -0589531 3225870 1512106

6 1236372 4039026 -0421064

6 0767023 2938437 1656936

6 1694979 3325073 0687905

6 -6820748 -0913044 -0753489

6 -6980763 -2170801 -0156327

6 -6783743 -0833710 -2152392

6 -7118670 -3317340 -0939708

6 -6940414 -1981875 -2930323

6 -7108275 -3230683 -2331691

1 -7000621 -2252264 0924753

1 -6668902 0130590 -2634360

1 -7242702 -4118108 -2937663

1 -0455766 4848146 -1463790

1 -1286521 2918936 2281351

1 2743489 3060440 0779904

6 1210031 2148754 2857893

6 2221272 4562636 -1432915

9 2760306 5741371 -1028067

9 2479467 2448270 3223545

9 0419687 2374146 3934209

9 1171049 0815861 2628903

9 3248639 3716286 -1632015

9 1643452 4790031 -2636160

S111

6 -7230039 -4665492 -0275548

6 -6906023 -1857322 -4430842

9 -7847247 -4582574 0923099

9 -7924623 -5540854 -1033765

9 -6012675 -5210089 -0055780

9 -7452784 -2926811 -5043043

9 -7562210 -0758159 -4856103

9 -5631689 -1747456 -4890744

6 -1758688 -5228767 -3131508

6 -1226794 -4899478 -1888076

6 -1727848 -3796627 -1164769

6 -2777356 -3032648 -1718802

6 -3287939 -3358319 -2969471

6 -2782962 -4455319 -3678142

1 -1366355 -6083118 -3674169

1 -0422309 -5493707 -1468529

1 -3196467 -2196940 -1168959

1 -4079861 -2757739 -3400567

1 -3193514 -4704469 -4652304

6 -1128850 -3510000 0121807

1 -0384243 -4211468 0481963

7 -1616628 -2660062 1020544

6 -1201550 -2593853 2376165

6 -0854485 -3748024 3092652

6 -1167159 -1343373 3007674

6 -0450249 -3647030 4422734

1 -0927969 -4727350 2630655

6 -0764722 -1242726 4335331

1 -1436172 -0457260 2446715

6 -0407517 -2395335 5035586

1 -0186451 -4537266 4981700

1 -0708113 -0270568 4810368

35 0135718 -2262361 6858031

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-re-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2105552 cm-1)

Electronic energy=-91044139456

Zero-point correction= 1300067 (HartreeParticle)

Thermal correction to Energy= 1412923

Thermal correction to Enthalpy= 1413867

Thermal correction to Gibbs Free Energy= 1125800

Sum of electronic and zero-point Energies= -9103113879

Sum of electronic and thermal Energies= -9103001023

Sum of electronic and thermal Enthalpies= -9103000078

Sum of electronic and thermal Free Energies= -9103288146

Cartesian Coordinates

6 -0036755 -2199445 -1379707

6 -0650497 -0948254 -1674418

8 -1193964 -0216686 -0788737

8 -0669550 -0586313 -2973536

6 -1068726 0748205 -3316519

S112

1 -0752490 0884082 -4351161

1 -0570052 1477730 -2673709

1 -2150108 0872376 -3240377

7 0185772 -2436942 0013325

6 1316791 -2027375 0659496

8 2102328 -1193589 0224157

8 1433958 -2677811 1835031

1 -0366192 -3107609 0527654

6 0678770 -3084156 -2313580

6 0746805 -2904496 -3717867

6 1317593 -4241225 -1797758

6 1421136 -3812379 -4533882

1 0280299 -2043061 -4168489

6 1981198 -5146115 -2619877

1 1302199 -4425967 -0729822

6 2043506 -4941407 -4000728

1 1455973 -3628405 -5604916

1 2457685 -6015730 -2174746

1 2562240 -5646695 -4643641

6 2559103 -2303895 2679993

1 2448812 -1257110 2968039

1 3479688 -2407400 2104941

6 2550989 -3213695 3879238

6 2047257 -2777488 5110042

6 3050917 -4519024 3775249

6 2043106 -3628502 6216841

1 1664522 -1765186 5199216

6 3044361 -5372540 4877703

1 3446906 -4862880 2822783

6 2540092 -4927436 6102419

1 1651507 -3277031 7167184

1 3436188 -6381690 4784761

1 2537813 -5589976 6963442

1 -2130196 0673180 -0946024

45 6435347 0672450 -0647385

8 6585781 -0662682 -2253660

6 5631180 -1501573 -2464629

8 4586546 -1586111 -1770881

45 4287284 -0319574 -0136089

8 4163979 0985038 1476163

6 5119346 1803651 1675910

8 6170034 1916782 0969410

8 5447896 2005908 -1879419

6 4183903 1910088 -2000917

8 3435383 1067709 -1414549

8 7322292 -0725631 0602277

6 6582429 -1581106 1182199

8 5317789 -1669687 1076511

6 4983441 2750139 2848319

1 4414027 3628125 2527450

1 5967346 3078612 3185452

1 4440966 2266890 3663356

6 7272287 -2610134 2051630

1 8207559 -2209202 2444689

1 7504298 -3489804 1441198

1 6614300 -2923644 2863873

6 3503102 2903375 -2917395

S113

1 2945549 3619776 -2307662

1 2788015 2382331 -3558676

1 4238293 3436232 -3520890

6 5796799 -2446646 -3631302

1 5979959 -1873629 -4545018

1 4905243 -3062495 -3747702

1 6670240 -3084315 -3461610

6 -8874290 1976578 1626432

6 -8813817 1128894 0493176

6 -7703953 1082256 -0326299

6 -6606215 1930244 -0010007

6 -6640777 2849994 1025914

6 -7776709 2853299 1906684

1 -9670331 0501079 0263436

6 -4492892 6022808 1422164

6 -3235760 5413521 1649663

6 -3062427 4042922 1615624

6 -4216667 3239142 1384102

6 -5485263 3770735 1220667

6 -5640109 5199029 1184023

1 -2380508 6051217 1854245

6 -6971534 7213864 0859224

6 -6873964 5839973 0884457

1 -7923140 7680066 0621430

1 -7745507 5235696 0663771

6 -5844630 8024501 1133726

6 -4631162 7437655 1405781

1 -5938790 9106073 1116603

1 -3752873 8047397 1600325

6 -8942449 3610457 3907879

6 -7841934 3653903 3080594

1 -8965738 4225105 4802910

1 -7006278 4296385 3330519

6 -10040007 2769086 3608376

6 -10002118 1967809 2491315

1 -10902998 2750480 4267065

1 -10830939 1305013 2257397

8 -4064938 1853758 1352864

8 -5446328 1822689 -0783350

15 -4189412 1051336 -0069982

8 -2986661 1407766 -0972386

8 -4450970 -0391186 0216061

1 -3532208 -1846666 -0185528

6 -1711674 3456209 1799050

6 -0609132 4033295 1154851

6 -1491384 2353076 2634528

6 0672749 3512085 1328206

6 -0208130 1833039 2795884

6 0887218 2394588 2136398

6 -7705502 0198072 -1522250

6 -7970623 -1170935 -1391121

6 -7544165 0731992 -2807747

6 -8083522 -1983837 -2520435

6 -7678431 -0082139 -3933288

6 -7946346 -1444879 -3798939

1 -8089348 -1601109 -0402714

1 -7348218 1791541 -2930279

S114

1 -8058320 -2072633 -4674034

1 -0755695 4877764 0491125

1 -2321289 1902278 3163404

1 1878095 1962453 2230354

6 -0024282 0610158 3652217

6 1842009 4207870 0683739

9 2387313 5128454 1519288

9 1192834 0585412 4246929

9 -0952442 0531669 4634854

9 -0131966 -0529913 2932220

9 2828090 3352493 0354129

9 1483223 4867942 -0442904

6 -8303489 -3464025 -2344293

6 -7508090 0529880 -5298627

9 -9113868 -3724779 -1295119

9 -8858118 -4025016 -3439531

9 -7138985 -4110611 -2111720

9 -8004034 -0255396 -6275549

9 -8115468 1731221 -5386080

9 -6196400 0740038 -5586996

6 -2757703 -3530273 -4967567

6 -2388092 -3764086 -3646462

6 -2906982 -2964694 -2606038

6 -3808946 -1926101 -2922760

6 -4155987 -1688661 -4247428

6 -3634807 -2488583 -5271649

1 -2353736 -4156004 -5757220

1 -1694713 -4564185 -3411068

1 -4243608 -1317372 -2136986

1 -4833679 -0878919 -4489979

1 -3918290 -2298335 -6302688

6 -2478784 -3261254 -1255644

1 -1859106 -4140793 -1117988

7 -3001477 -2734924 -0153547

6 -2781648 -3231803 1158640

6 -2686053 -4607363 1411510

6 -2684915 -2317591 2216017

6 -2467478 -5062604 2710548

1 -2813015 -5325407 0607619

6 -2467925 -2772023 3512613

1 -2756819 -1257256 2009762

6 -2359002 -4142186 3752598

1 -2398516 -6125334 2911664

1 -2361224 -2061040 4323127

35 -2069010 -4768060 5529140

6 11129765 2652925 -1327485

1 10522311 3530025 -1593021

8 10960222 2300667 0031974

1 10023049 2082696 0160859

6 10769361 1524313 -2300075

1 10882088 1919784 -3320154

8 11636929 0427184 -2065052

1 11471998 -0231520 -2752770

6 9323545 1061536 -2108726

8 8590842 1520158 -1231551

8 8989882 0106370 -2954055

1 8068184 -0244335 -2769066

S115

6 12599877 3046109 -1544192

8 13007587 3426671 -2615738

8 13369320 2945694 -0453877

1 12800883 2602793 0262869

Optimized Cartesian Coordinates of Different Stationary Points obtained at

SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory --------------------------------------------------------------------------

1 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-6076894789

Zero-point correction= 0158461 (HartreeParticle)

Thermal correction to Energy= 0170114

Thermal correction to Enthalpy= 0171058

Thermal correction to Gibbs Free Energy= 0119751

Sum of electronic and zero-point Energies= -607531018

Sum of electronic and thermal Energies= -607519365

Sum of electronic and thermal Enthalpies= -607518421

Sum of electronic and thermal Free Energies= -607569728

Cartesian Coordinates

6 -0500481 0398522 -0025634

6 -1622374 -0552430 0019874

8 -1514461 -1764901 0055753

8 -2812317 0091897 0018189

7 -0849351 1667855 -0069895

7 -1125795 2770759 -0110500

6 0943497 0078310 -0007941

6 1393033 -1251534 -0103374

6 1901021 1105374 0101099

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1 0670901 -2052761 -0182244

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1 1588291 2142655 0181230

6 3701576 -0510159 0016462

1 3083605 -2567337 -0164227

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1 4763375 -0737980 0025134

6 -3975008 -0754376 0051024

1 -3989576 -1358859 0961544

1 -4828109 -0075627 0036327

1 -4001095 -1413122 -0820615

--------------------------------------------------------------------------

2 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-515509185

Zero-point correction= 0161127 (HartreeParticle)

Thermal correction to Energy= 0171089

Thermal correction to Enthalpy= 0172034

S116

Thermal correction to Gibbs Free Energy= 0124321

Sum of electronic and zero-point Energies= -515348058

Sum of electronic and thermal Energies= -515338096

Sum of electronic and thermal Enthalpies= -515337151

Sum of electronic and thermal Free Energies= -515384864

Cartesian Coordinates

6 2785718 0020362 -0044737

8 3258884 -0839799 0677405

7 3499042 0987140 -0690328

1 4497887 0860220 -0738267

1 3055598 1533548 -1413053

8 1458533 0172522 -0294713

6 0593441 -0761946 0389081

1 0764554 -1769637 -0002165

1 0860158 -0771794 1451271

6 -0835670 -0332239 0180060

6 -1247569 0964941 0518520

6 -1780313 -1233180 -0322944

6 -2576630 1351021 0353243

1 -0519834 1672882 0905450

6 -3114998 -0850996 -0480703

1 -1470298 -2239269 -0594570

6 -3515445 0442310 -0144634

1 -2882587 2359700 0617059

1 -3837344 -1561827 -0872226

1 -4551970 0742775 -0270052

--------------------------------------------------------------------------

3 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-31275766493

Zero-point correction= 0193118 (HartreeParticle)

Thermal correction to Energy= 0205585

Thermal correction to Enthalpy= 0206529

Thermal correction to Gibbs Free Energy= 0151399

Sum of electronic and zero-point Energies= -3127383531

Sum of electronic and thermal Energies= -3127371065

Sum of electronic and thermal Enthalpies= -3127370121

Sum of electronic and thermal Free Energies= -3127425251

Cartesian Coordinates

6 -5765885 -1147995 -0366222

6 -4379032 -1273975 -0438014

6 -3546659 -0198467 -0088088

6 -4128210 1010309 0336068

6 -5511505 1133599 0406004

6 -6333749 0055526 0055948

1 -6401443 -1985572 -0638591

1 -3933287 -2209559 -0767060

1 -3477293 1836085 0604456

S117

1 -5955052 2069137 0734683

1 -7413938 0155869 0113050

6 -2091197 -0363344 -0171164

1 -1743722 -1353081 -0501418

7 -1270844 0582556 0106922

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1 0096270 -1637088 0929691

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1 0479824 2323253 -0694530

6 2891220 0044202 0014955

1 2551139 -1912219 0853966

1 2952177 2048711 -0781751

35 4794386 -0168647 -0026894

--------------------------------------------------------------------------

[Rh2(OAc)4] --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-11353681402

Zero-point correction= 0211337 (HartreeParticle)

Thermal correction to Energy= 0232395

Thermal correction to Enthalpy= 0233339

Thermal correction to Gibbs Free Energy= 0161258

Sum of electronic and zero-point Energies= -1135156804

Sum of electronic and thermal Energies= -1135135746

Sum of electronic and thermal Enthalpies= -1135134801

Sum of electronic and thermal Free Energies= -1135206882

Cartesian Coordinates

45 0002362 -0003583 1190141

45 0003548 -0002368 -1189636

8 -1437572 1460666 -1131699

6 -1856357 1867612 0000996

8 -1445566 1452189 1133307

6 -2951169 2903960 -0001737

1 -3916528 2397556 -0114752

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1 2966656 -3461817 0938710

1 2832121 -3591343 -0845047

1 3921698 -2402625 -0117531

8 1466213 1438510 -1130263

6 1872898 1856428 0002841

8 1457917 1444099 1134792

6 2908598 2951782 0000963

1 3461707 2960974 0941291

S118

1 3590532 2828769 -0842801

1 2401586 3916669 -0113250

8 -1450958 -1453947 1130448

6 -1868060 -1861342 -0002727

8 -1456360 -1445583 -1134589

6 -2961662 -2898952 -0000750

1 -2972135 -3449551 -0942519

1 -2834194 -3583144 0840551

1 -3927513 -2394927 0118155

--------------------------------------------------------------------------

(R)-PPA --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-32225798445

Zero-point correction= 0463833 (HartreeParticle)

Thermal correction to Energy= 0506646

Thermal correction to Enthalpy= 0507591

Thermal correction to Gibbs Free Energy= 0383915

Sum of electronic and zero-point Energies= -3222116012

Sum of electronic and thermal Energies= -3222073198

Sum of electronic and thermal Enthalpies= -3222072254

Sum of electronic and thermal Free Energies= -3222195929

Cartesian Coordinates

6 2198627 3452680 -1404470

6 3141225 2432234 -1129279

6 2808094 1298450 -0413653

6 1473954 1206591 0076958

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1 4156053 2551781 -1497019

6 -2714863 2921395 1879895

6 -3488930 1814636 1452463

6 -2957378 0803537 0675990

6 -1599156 0937281 0267495

6 -0825497 2054515 0541008

6 -1359538 3049655 1433142

1 -4521556 1743731 1781817

6 -1144415 5064018 2787068

6 -0592188 4141123 1925859

1 -0535220 5883268 3157699

1 0445536 4238672 1630624

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1 -2914817 5691398 3874684

1 -4291178 3791062 3078648

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1 -0438014 6169849 -2305335

1 -1100631 4264902 -0919451

6 1629101 5547139 -2502843

6 2556474 4579835 -2194226

S119

1 1909019 6401120 -3112351

1 3576950 4654048 -2560221

8 -1057617 -0079177 -0528304

8 1122691 0050236 0780165

15 0102714 -1016516 0106324

8 -0282808 -2065371 1070660

8 0770495 -1514820 -1262203

1 1049141 -2441922 -1192998

6 -3820463 -0330839 0238935

6 -3475038 -1670154 0468429

6 -5040752 -0050940 -0392383

6 -4332212 -2696163 0065659

6 -5891726 -1084146 -0788584

6 -5542752 -2415387 -0567256

6 3819396 0231735 -0183330

6 4649457 -0175663 -1238261

6 4007394 -0352528 1079392

6 5647845 -1128748 -1032615

6 5006436 -1305895 1275543

6 5833806 -1703105 0224185

1 4511304 0250815 -2225392

1 3388160 -0051126 1914888

1 6615898 -2436285 0384758

1 -2547928 -1917546 0974454

1 -5322725 0979093 -0583813

1 -6204510 -3216234 -0872750

6 -7166996 -0741775 -1510889

6 -3906823 -4123908 0289858

9 -3390397 -4306299 1523888

9 -8053951 -1759312 -1493248

9 -7776434 0336281 -0965204

9 -6939285 -0438276 -2810702

9 -4935178 -4989454 0149606

9 -2951193 -4500957 -0592285

6 6496235 -1586099 -2189609

6 5170863 -1952319 2626533

9 6607450 -0634596 -3142370

9 7746257 -1914904 -1796905

9 5974857 -2682193 -2789745

9 6464900 -2245513 2885584

9 4727142 -1160811 3625776

9 4483709 -3115152 2707724

-----------------------------------------------------------------------------

N2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-1095151359

Zero-point correction= 0005606(HartreeParticle)

Thermal correction to Energy= 0007967

Thermal correction to Enthalpy= 0008911

Thermal correction to Gibbs Free Energy= -0012843

Sum of electronic and zero-point Energies= -109509530

Sum of electronic and thermal Energies= -109507169

S120

Sum of electronic and thermal Enthalpies= -109506225

Sum of electronic and thermal Free Energies= -109527978

Cartesian Coordinates

7 0000000 0000000 0552487

7 0000000 0000000 -0552487

-----------------------------------------------------------------------------

4 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-17430592784

Zero-point correction= 0370258 (HartreeParticle)

Thermal correction to Energy= 0405169

Thermal correction to Enthalpy= 0406113

Thermal correction to Gibbs Free Energy= 0300726

Sum of electronic and zero-point Energies= -1742689020

Sum of electronic and thermal Energies= -1742654109

Sum of electronic and thermal Enthalpies= -1742653165

Sum of electronic and thermal Free Energies= -1742758552

Cartesian Coordinates

6 2289891 0934775 1934022

8 1023181 0962573 1788063

45 0184925 0075983 0135811

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6 1578004 1973318 -1566966

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6 -2227126 0722575 0944410

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8 -1711790 2988314 1514854

8 -2474221 2509151 -0562506

6 -2313485 3897568 -0909977

1 -2635117 3973939 -1948722

1 -2936700 4530021 -0272483

1 -1268338 4194254 -0810112

7 -1907773 0462422 2227506

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6 -3227005 -0231185 0359366

6 -4297986 0216634 -0430994

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6 -5239736 -0690278 -0917595

S121

1 -4394673 1267076 -0670489

6 -4087939 -2497672 0179569

1 -2297953 -1969110 1242164

6 -5145809 -2048370 -0612748

1 -6058558 -0324106 -1530594

1 -3996669 -3552539 0422924

1 -5886636 -2748188 -0988324

6 2853621 1667250 3125672

1 2233967 1487184 4007132

1 3883702 1363133 3315305

1 2833301 2743467 2921037

6 -0251457 -2075884 -3580523

1 -0269229 -1325747 -4379545

1 0376363 -2907202 -3905997

1 -1275157 -2412539 -3407719

6 1735281 3262749 -2335882

1 0866547 3419591 -2980796

1 1781126 4099087 -1630470

1 2646601 3248312 -2934439

6 0920376 -3750631 2013063

1 1423867 -4579131 1510508

1 1415782 -3592683 2977735

1 -0126061 -3997566 2197049

--------------------------------------------------------------------------

(4-5)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4091764 cm-1)

Hartree-Fock electronic energy HF=-17430425486

Zero-point correction= 0368013 (HartreeParticle)

Thermal correction to Energy= 0402712

Thermal correction to Enthalpy= 0403656

Thermal correction to Gibbs Free Energy= 0300358

Sum of electronic and zero-point Energies= -1742674536

Sum of electronic and thermal Energies= -1742639837

Sum of electronic and thermal Enthalpies= -1742638893

Sum of electronic and thermal Free Energies= -1742742191

Cartesian Coordinates

6 2096912 0963890 2061139

8 0838648 0915312 1842981

45 0134545 0051480 0112362

8 0421159 1831548 -0899106

6 1547973 2072772 -1448418

8 2561945 1310289 -1440948

45 2456593 -0472496 -0427186

8 2223782 -2228064 0628765

6 1108210 -2487857 1168279

8 0059727 -1755106 1112869

8 -0364652 -0869065 -1671191

6 0549651 -1383090 -2398569

8 1791482 -1399297 -2137502

S122

8 3000691 0491492 1307301

6 -1948686 0521912 0558808

6 -2147212 2012879 0491607

8 -1977081 2802790 1399393

8 -2476916 2354460 -0763765

6 -2479703 3767339 -1040001

1 -2700606 3855852 -2103758

1 -3248199 4273988 -0450246

1 -1503317 4200654 -0815912

7 -1901164 0353117 2314163

7 -1608185 -0095737 3285395

6 -3093974 -0344948 0173832

6 -2885689 -1703065 -0131571

6 -4409623 0164420 0128710

6 -3957565 -2517776 -0491077

1 -1883238 -2105186 -0084978

6 -5476037 -0651155 -0233987

1 -4597641 1203641 0379377

6 -5251009 -1995329 -0546409

1 -3782378 -3562702 -0729527

1 -6481706 -0243025 -0267797

1 -6084067 -2632931 -0828860

6 2527851 1662445 3328147

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1 1817426 -4436654 1741734

1 1039894 -3505863 3041966

1 0036037 -4245347 1791218

--------------------------------------------------------------------------

5

--------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-16335570887

Zero-point correction= 0361019 (HartreeParticle)

Thermal correction to Energy= 0393502

Thermal correction to Enthalpy= 0394446

Thermal correction to Gibbs Free Energy= 0295607

Sum of electronic and zero-point Energies= -1633196070

Sum of electronic and thermal Energies= -1633163586

Sum of electronic and thermal Enthalpies= -1633162642

Sum of electronic and thermal Free Energies= -1633261481

S123

Cartesian Coordinates

6 1723786 0978877 2247477

8 0511296 0979907 1844001

45 0006499 0067010 0071676

8 0455255 1813438 -0931734

6 1657679 2046850 -1298869

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45 2388628 -0501147 -0142432

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1 0528862 -3469439 3137180

1 -0398108 -4174164 1808673

S124

--------------------------------------------------------------------------

(5-6)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1733880 cm-1)

Hartree-Fock electronic energy HF=-2149069992

Zero-point correction= 0523919 (HartreeParticle)

Thermal correction to Energy= 0566906

Thermal correction to Enthalpy= 0567850

Thermal correction to Gibbs Free Energy= 0443738

Sum of electronic and zero-point Energies= -2148546073

Sum of electronic and thermal Energies= -2148503086

Sum of electronic and thermal Enthalpies= -2148502142

Sum of electronic and thermal Free Energies= -2148626254

Cartesian Coordinates

6 -0698123 0266225 -0549321

6 -1338170 -1027025 -0958484

8 -1756253 -1905260 -0220649

45 1315177 -0035992 -0077914

8 1947862 1347353 -1470839

6 3197099 1571451 -1624279

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45 3686225 -0387383 0450657

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7 -1461563 0197488 1564897

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1 -3091517 0608825 -1841559

6 -1210897 3939519 -1204255

1 0297643 2743764 -0247383

S125

6 -2438026 3937235 -1872355

1 -4068058 2729592 -2612237

1 -0693600 4876511 -1020916

1 -2872265 4872598 -2214284

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--------------------------------------------------------------------------

6

--------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-21490884312

Zero-point correction= 0526514 (HartreeParticle)

Thermal correction to Energy= 0569365

Thermal correction to Enthalpy= 0570310

Thermal correction to Gibbs Free Energy= 0446159

Sum of electronic and zero-point Energies= -2148561917

Sum of electronic and thermal Energies= -2148519066

Sum of electronic and thermal Enthalpies= -2148518122

Sum of electronic and thermal Free Energies= -2148642272

Cartesian Coordinates

6 -1016297 0292325 -0122605

S126

6 -1551843 -0942773 -0742823

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45 1245297 -0085833 -0068312

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6 -1817687 4319789 -1502416

1 -1770424 3461529 -3480062

1 -1767935 4845557 0588863

1 -2018025 5330350 -1846451

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6 -7106146 0329621 0443779

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1 -7325238 1317184 0841740

6 -7763078 -1582429 -0882268

1 -6309036 -3170807 -1013073

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1 -8490900 -2086845 -1511356

S127

6 1644620 -3376849 2724004

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1 2557787 -3744103 3193207

6 2504955 -2927392 -3064955

1 1965331 -3831220 -2762066

1 1983228 -2505673 -3928249

1 3525971 -3195129 -3338980

6 3242528 2843460 -2537428

1 3556125 2409278 -3493425

1 2350407 3449026 -2700983

1 4063157 3464651 -2170842

6 2347178 2355714 3345858

1 2178991 3371354 2971218

1 1511521 2105635 4005180

1 3284354 2330812 3902511

--------------------------------------------------------------------------

(6-7)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-11137489 cm-1)

Hartree-Fock electronic energy HF=-21490837804

Zero-point correction= 0522661 (HartreeParticle)

Thermal correction to Energy= 0565138

Thermal correction to Enthalpy= 0566082

Thermal correction to Gibbs Free Energy= 0441341

Sum of electronic and zero-point Energies= -2148561119

Sum of electronic and thermal Energies= -2148518643

Sum of electronic and thermal Enthalpies= -2148517698

Sum of electronic and thermal Free Energies= -2148642439

Cartesian Coordinates

6 -0343880 1619499 -0632070

6 0225825 2092355 -1884767

8 -0147280 1502515 -2943671

45 1223478 -0034128 -0084666

8 2893557 0851119 -0905709

6 4018798 0254637 -0819756

8 4232727 -0867308 -0264756

45 2654968 -1891194 0567394

8 0974935 -2801277 1359761

6 -0150797 -2232925 1267314

8 -0365661 -1087291 0730308

8 0855962 -1057894 -1842655

6 1444195 -2172219 -2054556

8 2249029 -2751755 -1264316

8 1690557 0825902 1729447

6 2454040 0208930 2541043

8 2982063 -0933227 2353189

8 1124366 3054009 -1899393

6 1770961 3323206 -3162699

S128

1 2468504 4134779 -2957955

1 1036212 3632110 -3909204

1 2307032 2437571 -3506980

7 -1463308 0744678 -1117419

6 -2792740 1315491 -1183792

8 -3011636 2443298 -1545911

8 -3684503 0384694 -0846350

1 -0993673 0779843 -2260913

1 -1462030 -0177118 -0668483

6 -0619047 2453853 0565089

6 0003618 3696168 0789305

6 -1511860 1982233 1547852

6 -0269269 4433743 1940321

1 0704604 4086821 0063648

6 -1786188 2727365 2693085

1 -1978237 1009382 1431811

6 -1167230 3961117 2898896

1 0224534 5391408 2083651

1 -2482020 2334939 3430112

1 -1378568 4542597 3791747

6 -1345614 -2932737 1867611

1 -1180781 -4010745 1900396

1 -2252264 -2702429 1304187

1 -1485011 -2573720 2893850

6 2788274 0915766 3833716

1 2024584 1655688 4077632

1 3747477 1432834 3715052

1 2895326 0192931 4645334

6 1137323 -2849423 -3369951

1 0068646 -3081551 -3420429

1 1714731 -3767970 -3478317

1 1362378 -2168648 -4196224

6 5196499 0942998 -1469389

1 6136002 0555351 -1072962

1 5137087 2022844 -1316383

1 5168750 0752643 -2548469

6 -5090243 0799721 -0943368

1 -5300671 1016366 -1993859

1 -5206044 1721343 -0368872

6 -5945257 -0313266 -0410694

6 -6416500 -1318797 -1264558

6 -6273967 -0362969 0950452

6 -7204544 -2356915 -0766920

1 -6167937 -1284634 -2322375

6 -7061742 -1400168 1449909

1 -5914509 0416621 1617421

6 -7528005 -2398426 0591228

1 -7568838 -3129439 -1437931

1 -7315488 -1426979 2505685

1 -8145540 -3203766 0978656

--------------------------------------------------------------------------

S129

(6-9)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1(-429039 cm-1)

Hartree-Fock electronic energy HF=-2149047189

Zero-point correction= 0525293 (HartreeParticle)

Thermal correction to Energy= 0567831

Thermal correction to Enthalpy= 0568775

Thermal correction to Gibbs Free Energy= 0444648

Sum of electronic and zero-point Energies= -2148521896

Sum of electronic and thermal Energies= -2148479358

Sum of electronic and thermal Enthalpies= -2148478414

Sum of electronic and thermal Free Energies= -2148602541

Cartesian Coordinates

7 2456318 0861501 1383715

6 2809063 -0105219 0279714

8 4126315 -0248443 0299216

6 1275865 1744518 1217362

6 0451288 1761860 2383970

8 0821948 0734661 3272761

6 0013563 0614097 4447356

8 1997102 -0625938 -0420598

8 -0458067 2530677 2670199

8 -2403611 1647114 -0219703

6 -3576532 1638950 -0710659

8 -4229486 0600333 -1060253

45 -3352285 -1234925 -0812955

8 -2395957 -3029741 -0531916

6 -1229806 -3024985 -0018213

8 -0578579 -1993750 0342611

45 -1423622 -0133256 0077606

8 -2276129 -0318772 1946765

6 -3417744 -0871734 2053005

8 -4106211 -1346715 1092598

8 -0708772 -0016723 -1846405

6 -1401860 -0490836 -2800050

8 -2527834 -1078380 -2681808

1 2219114 0307695 2231103

1 0443347 -0209728 5021111

1 -1019089 0387001 4176046

1 0042625 1534347 5037608

6 1419925 2825844 0257069

6 0410689 3810485 0103987

6 2567638 2953539 -0561023

6 0556096 4848204 -0808590

1 -0477486 3738112 0717177

6 2700278 3999300 -1476194

1 3386244 2241507 -0494292

6 1698491 4957833 -1610623

1 -0237972 5586032 -0896186

S130

1 3600168 4059361 -2083591

1 1801009 5770707 -2323606

1 3320166 1380358 1603182

6 4678505 -1177085 -0711156

1 4155471 -2129045 -0600388

1 4447468 -0756745 -1692721

6 6152712 -1301631 -0471028

6 6650877 -2315365 0357864

6 7046299 -0399766 -1063849

6 8021631 -2426408 0591115

1 5962987 -3021161 0816688

6 8417050 -0509185 -0830477

1 6666658 0386740 -1711038

6 8905739 -1522813 -0002721

1 8399318 -3218261 1231311

1 9103085 0191773 -1296820

1 9973561 -1610712 0175870

6 -3999703 -0977472 3442170

1 -3357530 -1614172 4059251

1 -4027188 0013010 3905213

1 -5005022 -1398755 3410761

6 -0546751 -4361823 0145847

1 0144632 -4511690 -0691080

1 0035351 -4380843 1069925

1 -1278204 -5171242 0142647

6 -4266201 2972258 -0859510

1 -4734092 3236001 0095827

1 -3538551 3748878 -1102736

1 -5043281 2922476 -1623962

6 -0861243 -0313668 -4197490

1 -1175258 0666516 -4573998

1 0230079 -0337040 -4189208

1 -1257000 -1081470 -4864389

--------------------------------------------------------------------------

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8506821 cm-1)

Hartree-Fock electronic energy HF=-53716994532

Zero-point correction= 0986962(HartreeParticle)

Thermal correction to Energy= 1073071

Thermal correction to Enthalpy= 1074016

Thermal correction to Gibbs Free Energy= 0853764

Sum of electronic and zero-point Energies= -5370712491

Sum of electronic and thermal Energies= -5370626382

Sum of electronic and thermal Enthalpies= -5370625438

Sum of electronic and thermal Free Energies= -5370845689

Cartesian Coordinates

6 0470461 -1977787 -0347376

6 0911142 -2508993 0903067

8 1105729 -1795553 1973424

S131

8 1204680 -3784427 0995406

6 1795512 -4280529 2223437

1 2086462 -5305666 1997914

1 1051583 -4264485 3021910

1 2662177 -3684696 2509527

7 -0507883 -0924903 -0187458

6 -1688949 -1021296 0487226

8 -2509211 -0094004 0507268

8 -1812103 -2174283 1149950

1 -0446644 -0103120 -0775892

6 0293193 -2892671 -1527575

6 1358256 -3695014 -1974501

6 -0905728 -2919574 -2256388

6 1220496 -4515533 -3091622

1 2305612 -3678330 -1445752

6 -1040529 -3737331 -3380317

1 -1740680 -2297825 -1952898

6 0017671 -4542256 -3801931

1 2062412 -5121923 -3411767

1 -1979798 -3740299 -3926994

1 -0088272 -5175311 -4678393

6 -2974676 -2345566 2021201

1 -3753511 -2818889 1422150

1 -3324864 -1360431 2328669

6 -2566467 -3195979 3192905

6 -1997051 -2607584 4330842

6 -2741691 -4585346 3162101

6 -1610940 -3393051 5417295

1 -1860283 -1529626 4363990

6 -2357354 -5373933 4248126

1 -3184321 -5048904 2283966

6 -1791111 -4778472 5377538

1 -1175499 -2925044 6295703

1 -2503410 -6449988 4214625

1 -1496699 -5390154 6225910

1 1280462 -0802823 1774385

45 -6871811 0151971 -1252402

8 -6007998 0627215 -3051757

6 -4736321 0652268 -3132440

8 -3927427 0419767 -2177877

45 -4672306 0016474 -0308374

8 -5553112 -0394018 1510021

6 -6823334 -0470620 1576904

8 -7628739 -0320033 0603634

8 -6719868 -1846683 -1718024

6 -5672703 -2483839 -1384224

8 -4662165 -1989687 -0781645

8 -6913891 2142435 -0753900

6 -5886723 2656311 -0208014

8 -4818040 2031995 0099807

6 -7428721 -0730128 2935118

1 -7732445 0227282 3373623

1 -6703266 -1200927 3600173

1 -8320973 -1352556 2839835

S132

6 -5917154 4138868 0073154

1 -5356709 4367659 0981502

1 -6945569 4493084 0159186

1 -5439437 4663991 -0762196

6 -5633350 -3960357 -1695348

1 -6140064 -4505302 -0890427

1 -4603355 -4315190 -1758646

1 -6165916 -4166992 -2625932

6 -4140919 0966910 -4483326

1 -4637549 1841138 -4912574

1 -4318238 0123635 -5159416

1 -3069284 1145999 -4400381

6 7313934 1699073 -2052524

6 7140116 0337989 -1700389

6 6178211 -0066624 -0796035

6 5370467 0942288 -0197181

6 5534656 2296850 -0441439

6 6497817 2700428 -1431213

1 7784782 -0404378 -2162255

6 4304179 5272685 1694951

6 2907541 5129193 1498843

6 2377662 4086288 0766357

6 3291900 3161510 0186331

6 4668465 3284315 0270221

6 5207131 4339303 1086285

1 2240296 5861689 1944232

6 7066073 5494450 2158114

6 6596249 4475408 1358526

1 8130753 5572595 2358138

1 7291653 3757597 0940377

6 6176007 6435142 2727807

6 4823922 6321670 2501816

1 6561750 7236199 3351334

1 4127276 7026753 2947330

6 7580189 4385622 -2820380

6 6650788 4047836 -1860978

1 7672561 5420767 -3135999

1 6017732 4816846 -1435354

6 8409735 3399251 -3404158

6 8273957 2083216 -3028534

1 9140996 3682630 -4155247

1 8890696 1311481 -3481261

8 2759249 2070205 -0509241

8 4374897 0531936 0691468

15 2811608 0626570 0236214

8 1950065 0526520 1460459

8 2526896 -0392865 -0894768

1 1688944 -1143110 -0661098

6 0910081 3917318 0601570

6 0059839 3978115 1716055

6 0346979 3696524 -0660736

6 -1314003 3795275 1566732

6 -1029817 3511531 -0799428

6 -1871295 3543442 0310082

S133

6 5999473 -1509138 -0480136

6 5903171 -2444096 -1524018

6 5944457 -1970974 0840904

6 5763224 -3802157 -1247278

6 5803487 -3335691 1108294

6 5713567 -4260494 0071406

1 5914606 -2102667 -2552566

1 6009129 -1267632 1663173

1 5598429 -5316851 0284938

1 0477903 4142162 2702496

1 0981631 3669630 -1538924

1 -2931454 3344306 0203099

6 -1574792 3233376 -2173971

6 -2225064 3831494 2764973

9 -1593210 4271123 3875926

9 -2915178 3359654 -2238798

9 -1047939 4073743 -3097531

9 -1264461 1977289 -2585729

9 -3281822 4658340 2558527

9 -2739343 2616764 3055756

6 5610231 -4808051 -2355846

6 5773681 -3796569 2540674

9 6507956 -5813005 -2242757

9 4382675 -5388733 -2323546

9 5762793 -4263592 -3578134

9 6993791 -3738262 3117625

9 4953734 -3020955 3292897

9 5334743 -5069092 2658719

--------------------------------------------------------------------------

re-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -6232212 cm(-1)

Hartree-Fock electronic energy HF=-53716892615

Zero-point correction= 0987885 (HartreeParticle)

Thermal correction to Energy= 1074095

Thermal correction to Enthalpy= 1075039

Thermal correction to Gibbs Free Energy= 0854031

Sum of electronic and zero-point Energies= -5370701377

Sum of electronic and thermal Energies= -5370615166

Sum of electronic and thermal Enthalpies= -5370614222

Sum of electronic and thermal Free Energies= -5370835231

Cartesian Coordinates

6 -0356089 0304030 1469178

6 -0823426 -0964886 1018445

8 -0575387 -1448047 -0169430

8 -1506080 -1734682 1827772

6 -2010692 -3000364 1343796

1 -2339373 -3532705 2234988

1 -2850159 -2809257 0674295

1 -1235088 -3559760 0823841

7 -0391562 1282225 0411835

6 -1528035 1615629 -0268014

S134

8 -2602920 1038980 -0124646

8 -1272625 2623089 -1118907

1 0379887 1927361 0310922

6 -0678106 0767322 2859397

6 -0401230 -0056690 3966688

6 -1178384 2055733 3103068

6 -0650398 0381673 5264824

1 0009278 -1049569 3809476

6 -1419068 2495730 4406212

1 -1372916 2726647 2273689

6 -1161638 1661990 5493976

1 -0432315 -0276078 6102084

1 -1809790 3497080 4565956

1 -1348695 2005344 6507559

6 -2393199 3302561 -1760232

1 -2046022 3487856 -2779293

1 -3251696 2632635 -1793884

6 -2697498 4594163 -1043418

6 -1947107 5745954 -1317793

6 -3711075 4653143 -0076828

6 -2202848 6937813 -0639953

1 -1158153 5705655 -2064892

6 -3967195 5847455 0600890

1 -4298184 3765091 0141490

6 -3216192 6990675 0320463

1 -1615680 7824587 -0862092

1 -4755782 5884588 1347672

1 -3418233 7919118 0847607

45 -6938655 -0757369 -0793619

8 -6713166 -1661274 1037000

6 -5628423 -1482074 1679753

8 -4635610 -0790418 1284053

45 -4746112 0170631 -0525449

8 -4991220 1083164 -2359655

6 -6078303 0901985 -3001122

8 -7058857 0192142 -2611062

8 -6085452 -2378774 -1715615

6 -4822230 -2400193 -1873241

8 -4007843 -1506447 -1469357

8 -7701332 0909635 0133749

6 -6898190 1813918 0526523

8 -5629926 1786982 0397258

6 -6213555 1611354 -4326426

1 -6413376 2673280 -4145246

1 -5278015 1540123 -4886372

1 -7035346 1191699 -4907707

6 -7490189 3037390 1182371

1 -6915081 3299522 2073955

1 -7428903 3881110 0486121

1 -8535341 2868524 1443984

6 -4240435 -3568485 -2631348

1 -4066660 -3261668 -3669179

1 -3278584 -3867067 -2209845

1 -4934041 -4410614 -2630344

S135

6 -5510090 -2163801 3021530

1 -4614390 -1833641 3548029

1 -6397689 -1948007 3622614

1 -5472931 -3248540 2874754

1 1182188 0138852 1480037

6 5833112 -3764341 -2349914

6 4673947 -4352507 -1785574

6 3932246 -3717469 -0808460

6 4393721 -2444796 -0364201

6 5575307 -1865860 -0787966

6 6301010 -2502622 -1855591

1 4370065 -5335292 -2134384

6 7834054 0715424 0954880

6 7028058 1868850 0799708

6 5746929 1806008 0287858

6 5259223 0531843 -0127307

6 6054636 -0604898 -0147509

6 7350168 -0545163 0478684

1 7421916 2827735 1124044

6 9387077 -1593793 1310563

6 8161891 -1694443 0688019

1 9981944 -2488386 1470169

1 7802861 -2665321 0368773

6 9873879 -0341255 1753161

6 9109165 0788650 1579391

1 10843301 -0278213 2238412

1 9461524 1755651 1928175

6 8090379 -2562328 -3507974

6 7439138 -1920134 -2477096

1 8951787 -2092395 -3973612

1 7788513 -0950085 -2144840

6 7645899 -3822940 -3971204

6 6538444 -4408277 -3402948

1 8173109 -4318822 -4780749

1 6175718 -5368927 -3758737

8 3959381 0480417 -0631883

8 3620615 -1752137 0569572

15 2801602 -0448605 0031597

8 2299435 0200651 1354479

8 1762966 -0727290 -1008403

1 0235894 -1019348 -0593645

6 4981727 3071065 0093902

6 3715233 3292772 0655986

6 5581429 4102358 -0641349

6 3079759 4522822 0481516

6 4933173 5326964 -0816249

6 3678715 5546513 -0255932

6 2727267 -4364876 -0227942

6 1808537 -5025505 -1058394

6 2500600 -4367199 1156837

6 0709548 -5687695 -0513094

6 1395755 -5027972 1692934

6 0498232 -5702935 0866576

1 1943850 -5005913 -2133443

S136

1 3190451 -3861798 1820619

1 -0353152 -6225487 1288790

1 3237025 2514681 1239876

1 6557205 3942938 -1087596

1 3174874 6496580 -0389068

6 5578902 6386087 -1669042

6 1759102 4803198 1146034

9 1911661 5511926 2286425

9 5068402 7612664 -1428829

9 6913245 6453945 -1459017

9 5407251 6137496 -2988360

9 0937044 5517884 0348416

9 1107655 3662121 1481061

6 -0319989 -6337118 -1397700

6 1111855 -4937506 3168235

9 0059186 -6384715 -2689432

9 -0590981 -7602007 -1005169

9 -1497849 -5661620 -1348499

9 0526276 -6058654 3641109

9 2225827 -4719607 3894608

9 0259235 -3912619 3438066

--------------------------------------------------------------------------

Type II TS re-re-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -2278406 cm(-1)

Hartree-Fock electronic energy HF=-84992912277

Zero-point correction= 1184293 (HartreeParticle)

Thermal correction to Energy= 1284429

Thermal correction to Enthalpy= 1285374

Thermal correction to Gibbs Free Energy= 1034362

Sum of electronic and zero-point Energies= -8498106934

Sum of electronic and thermal Energies= -8498006798

Sum of electronic and thermal Enthalpies= -8498005854

Sum of electronic and thermal Free Energies= -8498256866

Cartesian Coordinates

1 -0447164 0531769 0306269

6 -7180094 -0682673 -2554716

6 -6776499 -1713617 -1671282

6 -5466830 -1851978 -1252683

6 -4513587 -0912859 -1747906

6 -4817248 0021764 -2723380

6 -6192090 0196933 -3105588

1 -7522237 -2428107 -1335314

6 -2389129 1547718 -5295308

6 -1662799 2410685 -4438188

6 -1895534 2458618 -3078342

6 -2900841 1601394 -2545684

6 -3718401 0818450 -3343243

6 -3441839 0741163 -4753228

1 -0910723 3063870 -4871693

6 -3812448 -0195008 -6972918

6 -4130956 -0138691 -5633442

S137

1 -4347444 -0881294 -7623010

1 -4907022 -0784130 -5240596

6 -2791814 0624647 -7509508

6 -2094760 1476151 -6684165

1 -2555404 0571735 -8568109

1 -1299200 2102414 -7079012

6 -7959047 1373339 -4301033

6 -6626664 1231523 -3978666

1 -8269005 2177547 -4962028

1 -5898874 1925606 -4382008

6 -8928878 0486678 -3776056

6 -8544207 -0519573 -2920478

1 -9974266 0608165 -4043984

1 -9279626 -1201501 -2501702

8 -3084168 1572311 -1165110

8 -3209560 -0985278 -1268663

15 -2630874 0228334 -0332749

8 -1112197 0006865 -0451124

8 -3251712 0317928 1026915

1 -2411784 0630134 2626971

6 -1160381 3450584 -2246995

6 0237207 3507910 -2270207

6 -1866041 4422443 -1518737

6 0914195 4529189 -1594126

6 -1183805 5440905 -0858596

6 0212366 5505798 -0894140

6 -5076941 -3007011 -0403507

6 -5904555 -3437110 0644739

6 -3924870 -3754035 -0694485

6 -5602941 -4598115 1356689

6 -3628110 -4910061 0026010

6 -4466436 -5348581 1050530

1 -6786079 -2863227 0906464

1 -3269140 -3446402 -1498874

1 0797349 2744555 -2799954

1 -2949194 4395052 -1492633

1 0739627 6299327 -0377762

6 -1934957 6535023 -0150095

6 2417891 4574957 -1660495

9 2968488 3364084 -1431396

9 -1387871 6818527 1053032

9 -1927822 7686794 -0860031

9 -3233536 6213952 0062995

9 2854460 4974308 -2881887

9 2946034 5430472 -0754144

6 -6456671 -5021860 2521102

6 -2352061 -5656034 -0259322

9 -6638655 -6360900 2549181

9 -5878775 -4685740 3701812

9 -7676917 -4447038 2501941

9 -2473130 -6979521 -0017702

9 -1961331 -5516271 -1549744

9 -1334171 -5205326 0507229

6 -0736935 -3398293 5289547

S138

6 -0497397 -2045311 5073870

6 -1263309 -1319912 4132201

6 -2265920 -1995717 3400682

6 -2501966 -3346714 3633838

6 -1743909 -4050896 4575303

1 -0144001 -3938845 6020719

1 0270056 -1534233 5644679

1 -2868363 -1467238 2668304

1 -3297658 -3849830 3096914

1 -1942223 -5103710 4752851

6 -1015754 0102618 4030413

1 -0310845 0523134 4736000

7 -1809780 0962769 3397806

6 -1881709 2352898 3649246

6 -1331190 2938306 4799489

6 -2591842 3151179 2739948

6 -1478356 4303708 5027631

1 -0809831 2343845 5540937

6 -2747949 4514830 2973291

1 -3024638 2697247 1854640

6 -2188158 5084280 4116510

1 -1056433 4749233 5921288

1 -3295582 5123580 2265522

35 -2405911 6952517 4451126

6 1243621 -0255669 2561711

6 0980177 1036791 2039360

8 0205629 1310955 1073780

8 1569763 2073542 2665728

6 1391225 3376864 2089337

1 1897757 4062498 2770459

1 1851679 3421079 1101455

1 0334536 3638293 2012681

7 0774453 -1334988 1756085

6 1317766 -1716317 0564292

8 2056604 -1022115 -0129777

8 0881321 -2952087 0247702

1 0176476 -2032367 2186573

6 2188692 -0596780 3636234

6 2629868 0314536 4629508

6 2637207 -1933786 3762901

6 3469561 -0090426 5663680

1 2318688 1348642 4581357

6 3477562 -2331351 4802216

1 2335588 -2670748 3028415

6 3903117 -1415953 5764657

1 3788626 0642005 6401184

1 3800031 -3368164 4853502

1 4557162 -1724893 6574982

6 1316892 -3559863 -0998463

1 0409010 -3747041 -1576937

1 1950403 -2852050 -1534423

6 2051535 -4847812 -0712486

6 1489045 -6081937 -1056919

6 3313062 -4822570 -0096794

S139

6 2172789 -7273289 -0800298

1 0511458 -6111299 -1528178

6 3991141 -6012804 0167582

1 3767242 -3870730 0163135

6 3423951 -7241596 -0184276

1 1723964 -8223431 -1077012

1 4967985 -5982771 0643235

1 3956876 -8166552 0018888

45 6482580 -0132573 -1473623

8 6427488 1562787 -0319764

6 5360491 1824568 0326256

8 4299288 1123840 0325826

45 4212910 -0565816 -0840871

8 4263966 -2222580 -2067202

6 5348269 -2511319 -2672425

8 6432947 -1851007 -2603964

8 5775365 0931400 -3077533

6 4515959 1046180 -3231600

8 3623718 0554649 -2469144

8 7085102 -1217271 0165156

6 6200606 -1752157 0906297

8 4940385 -1688712 0723881

6 5332311 -3748371 -3537168

1 5105044 -4620972 -2917255

1 4537289 -3663499 -4284384

1 6292332 -3888781 -4034911

6 6678479 -2500182 2126740

1 6570728 -1850542 3002246

1 6061848 -3385376 2296765

1 7727612 -2780517 2022071

6 4040727 1860123 -4411610

1 4794913 1866927 -5200367

1 3097758 1461569 -4792008

1 3869836 2891339 -4085314

6 5341741 3092564 1145727

1 4774286 2934401 2065180

1 6357518 3417344 1376608

1 4843663 3878699 0568591

1 -4242589 -6258254 1596301

--------------------------------------------------------------------------

Type II TS si-si-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -241615 cm(-1)

Hartree-Fock electronic energy HF=-8499284276

Zero-point correction= 1185403 (HartreeParticle)

Thermal correction to Energy= 1285613

Thermal correction to Enthalpy= 1286557

Thermal correction to Gibbs Free Energy= 1035427

Sum of electronic and zero-point Energies= -8498098873

Sum of electronic and thermal Energies= -8497998663

Sum of electronic and thermal Enthalpies= -8497997719

Sum of electronic and thermal Free Energies= -8498248849

Cartesian Coordinates

S140

6 1205654 -2294634 1078943

6 0462168 -1692081 0008921

8 0094769 -0490915 0022157

8 0154042 -2511121 -1015967

6 -0409179 -1924924 -2198727

1 -0391732 -2716847 -2948649

1 0196490 -1080317 -2536552

1 -1439368 -1601053 -2036906

7 1914533 -1354480 1879852

6 2945665 -0593393 1435117

8 3279596 -0476439 0253675

8 3530814 0038427 2472406

1 1755350 -1327774 2881257

6 1680858 -3689801 1136738

6 1022256 -4771588 0501909

6 2802179 -4012644 1936740

6 1472401 -6081221 0648890

1 0154153 -4581693 -0114809

6 3245826 -5326837 2081684

1 3342847 -3219902 2440630

6 2588194 -6375315 1438559

1 0940649 -6882010 0140800

1 4118244 -5526153 2698773

1 2933437 -7399146 1549771

6 4624190 0941320 2177607

1 4368254 1531038 1294284

1 5512323 0352820 1937448

6 4851210 1820877 3380898

6 3773990 2429103 4040747

6 6152533 2088069 3819965

6 3996730 3294430 5111978

1 2759935 2216453 3719449

6 6377454 2957529 4890274

1 6994393 1614423 3320951

6 5300368 3563499 5538454

1 3150750 3764204 5605161

1 7393864 3155924 5219257

1 5474026 4238740 6371728

1 -1002664 0183153 -0547004

6 -7567109 3621901 -0395010

6 -7664062 2236555 -0118633

6 -6576170 1392715 -0216543

6 -5345894 1940889 -0679313

6 -5208831 3268280 -1055179

6 -6319409 4161263 -0846314

1 -8613759 1837422 0225966

6 -2594241 5032836 -3268854

6 -1482643 4961515 -2394477

6 -1523863 4259339 -1204522

6 -2753610 3621334 -0869507

6 -3917320 3773990 -1604981

6 -3837390 4437680 -2878817

1 -0573584 5486208 -2672625

S141

6 -4793620 5128062 -5010577

6 -4924570 4495189 -3793434

1 -5634182 5148500 -5698128

1 -5862497 4018403 -3535476

6 -3574690 5745769 -5377565

6 -2498294 5696425 -4522639

1 -3489872 6247187 -6337048

1 -1551562 6153907 -4797136

6 -7321135 6383874 -0817830

6 -6230898 5569378 -1032304

1 -7224262 7456518 -0958226

1 -5287950 6008998 -1332765

6 -8561951 5841253 -0408339

6 -8677650 4487258 -0197319

1 -9413209 6496172 -0248340

1 -9617457 4056926 0138236

8 -2788808 2823686 0280247

8 -4266681 1072251 -0844520

15 -2921942 1212704 0068098

8 -1832029 0724613 -0930553

8 -3010335 0533879 1393524

1 -2405291 -1292761 1658065

6 -0339097 4245130 -0306791

6 0952828 4165666 -0846200

6 -0472279 4408801 1081478

6 2076028 4273327 -0025591

6 0655560 4501500 1895669

6 1939862 4445772 1351140

6 -6746167 -0042063 0156775

6 -6115096 -0581191 1287552

6 -7631550 -0845428 -0570845

6 -6387842 -1890745 1684076

6 -7882798 -2162828 -0176985

6 -7269567 -2692128 0955945

1 -5414978 0019737 1856086

1 -8125395 -0440700 -1448121

1 -7469441 -3711792 1263425

1 1084749 4007650 -1910525

1 -1455892 4483482 1526799

1 2813257 4525932 1987812

6 0488493 4634267 3385465

6 3446767 4291448 -0648485

9 4389844 3796393 0186369

9 1457945 5395538 3938996

9 -0698212 5180714 3721727

9 0548243 3425676 4009176

9 3496759 3580792 -1793103

9 3832057 5554939 -0956032

6 -5771419 -2438887 2943689

6 -8767565 -3029648 -1032392

9 -4614965 -1815017 3258944

9 -6596252 -2295108 4007790

9 -5501761 -3759807 2838092

9 -9814599 -2336986 -1535869

S142

9 -8090256 -3533313 -2091104

9 -9268360 -4079324 -0347655

6 -0989491 -2548350 2438960

7 -2048454 -2255437 1675275

6 -2710625 -3174314 0824749

6 -3428183 -2686188 -0276421

6 -2704867 -4554299 1080030

6 -4104866 -3559399 -1125296

1 -3460560 -1623103 -0478613

6 -3369470 -5430211 0226579

1 -2204171 -4957070 1952759

6 -4062597 -4929074 -0874801

1 -4660450 -3170153 -1970651

1 -3360002 -6494423 0432443

35 -4979128 -6133143 -2041882

1 -0662478 -3579389 2421641

6 -0553871 -1737092 3561019

6 0294690 -2346787 4512682

6 -0914482 -0384232 3737572

6 0750549 -1631307 5617187

1 0584555 -3385307 4380975

6 -0447024 0322856 4841113

1 -1550193 0118401 3016898

6 0380565 -0294322 5784713

1 1394648 -2116042 6344506

1 -0717459 1367357 4956335

1 0740741 0266271 6642043

45 5121460 -0816461 -1094834

8 5951208 1039050 -0736379

6 7031229 1364102 -1326320

8 7687987 0630649 -2133607

45 6975210 -1247957 -2556586

8 6179740 -3106024 -2925017

6 5087099 -3426615 -2352236

8 4425124 -2694699 -1550632

8 4106657 -0059515 -2714221

6 4684112 -0041280 -3847921

8 5860879 -0461037 -4093958

8 6251352 -1599658 0446865

6 7423560 -2032272 0194437

8 7995395 -2012588 -0941150

6 4519125 -4787031 -2676922

1 4092379 -4762867 -3685830

1 3739297 -5060519 -1965961

1 5315883 -5535174 -2674235

6 8188246 -2655490 1337807

1 7986098 -3732729 1349321

1 7865588 -2237682 2293142

1 9261989 -2513484 1201818

6 3890382 0495468 -5015312

1 4554087 0966243 -5743195

1 3135924 1205535 -4672497

1 3380388 -0338327 -5511334

6 7598726 2729295 -1019198

S143

1 8398008 2625945 -0276284

1 6825215 3382671 -0614921

1 8036524 3166853 -1919239

--------------------------------------------------------------------------

Type II TS re-si-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1

The smallest frequency is -3683634 cm(-1)

Hartree-Fock electronic energy HF=-84992856403

Zero-point correction= 1183991 (HartreeParticle)

Thermal correction to Energy= 1284281

Thermal correction to Enthalpy= 1285225

Thermal correction to Gibbs Free Energy= 1033659

Sum of electronic and zero-point Energies= -8498101650

Sum of electronic and thermal Energies= -8498001359

Sum of electronic and thermal Enthalpies= -8498000415

Sum of electronic and thermal Free Energies= -8498251981

Cartesian Coordinates

6 -1812336 -1117548 2779621

6 -0669249 -1473324 2004839

8 -0214340 -0697987 1109603

8 -0096092 -2650850 2286176

6 0926687 -3152916 1410093

1 0569225 -3170167 0378911

1 1834805 -2554279 1485652

1 1122172 -4165585 1759525

7 -2528433 -0005596 2240579

6 -3214731 -0058493 1066345

8 -3285594 -1051580 0345681

8 -3827067 1121286 0843782

1 -2620441 0859910 2752502

6 -2541405 -1967321 3735253

6 -3822728 -1552063 4177268

6 -2038198 -3168399 4295531

6 -4549063 -2281145 5114123

1 -4261775 -0651853 3762267

6 -2775289 -3894320 5230433

1 -1072957 -3540104 3987156

6 -4032167 -3460715 5654369

1 -5531295 -1926801 5416198

1 -2356654 -4815666 5628057

1 -4600210 -4032899 6382198

6 -4805518 1195449 -0234092

1 -4724760 2222042 -0595515

1 -4514387 0516474 -1032846

6 -6195954 0908673 0277648

6 -7014779 1951381 0731687

6 -6684672 -0406307 0314657

6 -8298272 1691561 1214324

1 -6643752 2973309 0702457

6 -7967142 -0666550 0800770

1 -6059471 -1221648 -0038209

S144

6 -8776531 0379821 1249783

1 -8924381 2510429 1558188

1 -8336074 -1688316 0824900

1 -9776558 0174466 1622179

1 0896923 -0653886 0558282

45 -2752270 -3417760 -3723340

8 -1866122 -4925790 -2645262

6 -1699424 -4767024 -1392303

8 -2028868 -3736493 -0721892

45 -2956472 -2168950 -1686084

8 -3860910 -0680861 -2785410

6 -3996061 -0826022 -4044317

8 -3639632 -1847144 -4712265

8 -0928379 -2535612 -4028224

6 -0518168 -1681660 -3174453

8 -1123671 -1345824 -2107598

8 -4596306 -4242785 -3330938

6 -5209644 -3903007 -2269011

8 -4786319 -3076278 -1397423

6 -4660574 0304963 -4791156

1 -4298593 1263959 -4414810

1 -4475273 0222432 -5862977

1 -5741261 0262550 -4614259

6 -6564314 -4520559 -2015287

1 -7331043 -3739843 -2058377

1 -6787692 -5289023 -2755965

1 -6591222 -4950601 -1010140

6 0785821 -0982506 -3470123

1 1299238 -0726815 -2541525

1 1419954 -1604426 -4104817

1 0565500 -0055087 -4011174

6 -1030024 -5894558 -0641764

1 -1256432 -5832771 0423773

1 -1355814 -6857189 -1042371

1 0055402 -5828644 -0775137

1 0848461 1444542 2876082

6 1490767 -2379691 6157380

6 0514485 -1524777 5654397

6 0841267 -0558782 4678676

6 2177840 -0460660 4234740

6 3146464 -1311068 4753544

6 2809022 -2276417 5708757

1 1224022 -3117073 6908443

1 -0504260 -1592496 6019290

1 2469554 0292257 3509623

1 4174823 -1205567 4429037

1 3577008 -2933858 6103982

6 -0196940 0362344 4260226

1 -1106537 0365306 4844723

7 0035163 1438693 3506436

6 -0748210 2614810 3472703

6 -1838992 2829018 4331457

6 -0361754 3627447 2582765

6 -2548054 4026344 4275088

S145

1 -2141957 2089686 5064146

6 -1059286 4830901 2541123

1 0492894 3467159 1933674

6 -2155711 5020242 3380748

1 -3391584 4183318 4937455

1 -0748719 5614849 1862399

35 -3130068 6662665 3312981

6 6194517 -0734531 -3090087

6 5996134 -1615713 -2000339

6 5368064 -1214492 -0838936

6 4929059 0137354 -0746606

6 5163365 1069119 -1745221

6 5767174 0627892 -2977432

1 6346970 -2640229 -2087878

6 5079183 4913083 -1757535

6 3677039 5096658 -1699988

6 2795543 4049158 -1493672

6 3363128 2742170 -1364340

6 4706660 2481107 -1587502

6 5614958 3586793 -1710397

1 3292737 6101654 -1842346

6 7858271 4521664 -1862789

6 7026770 3427917 -1758252

1 8934581 4378180 -1884615

1 7450129 2432452 -1692946

6 7324925 5830613 -1936839

6 5963304 6019591 -1885607

1 7993042 6682052 -2025602

1 5541454 7020108 -1930463

6 6482669 0989660 -5281072

6 5916697 1465582 -4118376

1 6576188 1648803 -6139243

1 5565535 2488852 -4079241

6 6935356 -0347279 -5373616

6 6788631 -1191340 -4298114

1 7383142 -0705458 -6295786

1 7112772 -2226893 -4357294

8 2519964 1673290 -1086232

8 4256556 0536464 0406429

15 2648563 0853166 0334160

8 2256590 1644703 1540536

8 1915114 -0468477 0036266

6 1328694 4303549 -1501763

6 0824433 5543972 -1077095

6 0411230 3364021 -2002800

6 -0535133 5842209 -1180094

6 -0949998 3659411 -2073058

6 -1438810 4901851 -1672983

6 5189111 -2207649 0256381

6 4471959 -3385410 0008435

6 5801965 -2040883 1504976

6 4368102 -4373298 0989126

6 5712238 -3044241 2472213

6 4994216 -4215084 2225029

S146

1 3977024 -3517884 -0947027

1 6361971 -1136383 1715277

1 4912506 -4980879 2987448

1 1494844 6282877 -0652404

1 0756960 2397284 -2341272

1 -2495391 5128732 -1734936

6 -1891941 2574409 -2528822

6 -1005286 7209940 -0764066

9 -2347501 7297932 -0698966

9 -3131124 3053044 -2802210

9 -1449959 1958081 -3650788

9 -2029290 1624625 -1584144

9 -0517012 7552614 0457052

9 -0581278 8166996 -1621962

6 3598646 -5634120 0698432

6 6457543 -2896183 3771632

9 2986460 -6115223 1804679

9 2637382 -5430137 -0234245

9 4395915 -6620125 0231568

9 7711210 -3394886 3693171

9 6576553 -1599528 4143289

9 5841537 -3548736 4785866

Optimized Cartesian Coordinates of Different Transition States interacting with imine

obtained at B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory --------------------------------------------------------------------------

Type-I Transition State interacting with imine (3)

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8519704 cm(-1))

Hartree-Fock electronic energy HF=-7363834631

Zero-point correction= 0968931 (HartreeParticle)

Thermal correction to Energy= 1046887

Thermal correction to Enthalpy= 1047831

Thermal correction to Gibbs Free Energy= 0839821

Sum of electronic and zero-point Energies= -7362865700

Sum of electronic and thermal Energies= -7362787744

Sum of electronic and thermal Enthalpies= -7362786800

Sum of electronic and thermal Free Energies= -7362994810

Cartesian Coordinates

6 2467319 -2349464 1376689

6 2586972 -2949930 0090319

8 3056582 -2355190 -0966306

8 2140292 -4175468 -0093120

6 2094812 -4697039 -1440095

1 1669782 -5694479 -1336146

1 3101668 -4749581 -1857740

1 1466319 -4072721 -2076828

7 3558527 -1455422 1679826

6 4892619 -1781740 1720887

8 5757877 -1028445 2140422

S147

8 5120025 -3020065 1221999

1 3357190 -0590334 2164133

6 1879121 -3132038 2517453

6 0594438 -3693170 2413255

6 2556305 -3252887 3739597

6 0021337 -4377640 3482066

1 0032494 -3590028 1490566

6 1979448 -3933744 4813008

1 3536321 -2803450 3858815

6 0712640 -4503905 4689365

1 -0974535 -4795822 3371473

1 2525265 -4015074 5749037

1 0263272 -5030304 5526549

6 6512592 -3419275 1101441

1 6505705 -4493889 1295651

1 7081258 -2907178 1879590

6 7056525 -3117815 -0273221

6 7475240 -1820197 -0600704

6 7131633 -4122177 -1245437

6 7948418 -1532344 -1880343

1 7420370 -1038789 0149361

6 7614138 -3838172 -2524358

1 6814223 -5132708 -0997877

6 8019222 -2541174 -2844365

1 8256057 -0519176 -2119578

1 7672420 -4627235 -3269005

1 8391235 -2317768 -3840402

1 3028258 -1331911 -0908875

6 -3319138 2809114 -0166805

6 -3344486 1424469 -0467734

6 -2208355 0750891 -0871017

6 -1007798 1499759 -1020799

6 -0929182 2866732 -0806522

6 -2098623 3546531 -0316541

1 -4282722 0882691 -0379972

6 1786304 5326197 -2032264

6 2885436 4839726 -1281602

6 2780293 3732407 -0463798

6 1502429 3110436 -0365276

6 0371145 3569630 -1019858

6 0511354 4679701 -1922955

1 3839673 5352727 -1362939

6 -0366565 6207979 -3606150

6 -0547887 5143438 -2750787

1 -1189325 6539344 -4232845

1 -1507655 4642570 -2711294

6 0881569 6869905 -3681635

6 1934367 6432917 -2912192

1 1007985 7712044 -4355345

1 2903958 6919857 -2974240

6 -3233109 5522090 0549050

6 -2091713 4913955 0074469

1 -3199655 6565468 0848841

1 -1170242 5479417 0008149

S148

6 -4444984 4800660 0659656

6 -4483299 3470709 0311470

1 -5336557 5294779 1033869

1 -5400246 2897014 0414753

8 1390239 1978525 0444008

8 0137726 0805935 -1412357

15 1301543 0532170 -0301626

8 2558937 0125341 -1006288

8 0760251 -0421137 0790832

1 1436382 -1328469 1021293

6 3960308 3190814 0258835

6 5179027 3019665 -0412406

6 3887204 2827889 1610549

6 6286858 2488482 0249552

6 4993698 2281769 2259848

6 6201064 2105566 1587968

6 -2248561 -0715273 -1112760

6 -2828081 -1559872 -0151829

6 -1751853 -1285579 -2291089

6 -2919161 -2931824 -0373408

6 -1851415 -2663263 -2508381

6 -2435047 -3495430 -1556463

1 -3196854 -1138635 0775522

1 -1295808 -0654491 -3045278

1 -2517339 -4560952 -1734481

1 5250917 3262277 -1466862

1 2958279 2954402 2153916

1 7043324 1649199 2090517

6 4835819 1857738 3695162

6 7593908 2352550 -0484437

9 7411904 2080930 -1797594

9 5968343 1372996 4225735

9 4429103 2891298 4469545

9 3876961 0898697 3820847

9 8324218 3489340 -0418705

9 8362360 1363323 0027519

6 -3485898 -3845859 0679370

6 -1304200 -3231143 -3789302

9 -4143962 -3171268 1648510

9 -4342996 -4743983 0151629

9 -2505536 -4558720 1288832

9 -1794993 -2580988 -4872749

9 0045204 -3105006 -3851856

9 -1589823 -4539408 -3937959

6 -7539457 -1279400 -5429883

6 -7928067 -0908668 -4143579

6 -6993666 -0883821 -3095705

6 -5659033 -1241358 -3358291

6 -5273149 -1614246 -4641194

6 -6212170 -1632680 -5679629

1 -8269168 -1294544 -6233983

1 -8961662 -0635515 -3944588

1 -4944485 -1224492 -2542876

1 -4242367 -1893674 -4835276

S149

1 -5907207 -1924157 -6680593

6 -7439045 -0491141 -1755371

1 -8511064 -0260745 -1662956

7 -6656121 -0432367 -0740629

6 -7154762 0002665 0500430

6 -8033758 1092326 0635993

6 -6703851 -0652330 1659442

6 -8468479 1503032 1895737

1 -8354266 1638734 -0245952

6 -7148691 -0258206 2917758

1 -6014977 -1484026 1556249

6 -8029547 0819046 3027895

1 -9138339 2349669 1996377

1 -6809312 -0777061 3807034

35 -8623549 1379779 4754357

--------------------------------------------------------------------------

Type-I Transition State interacting with imine (3)

re-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1

The smallest frequency is -5450690 cm(-1)

Hartree-Fock electronic energy HF=-73638279606

Zero-point correction= 0969242 (HartreeParticle)

Thermal correction to Energy= 1047465

Thermal correction to Enthalpy= 1048409

Thermal correction to Gibbs Free Energy= 0837856

Sum of electronic and zero-point Energies= -7362858718

Sum of electronic and thermal Energies= -7362780495

Sum of electronic and thermal Enthalpies= -7362779551

Sum of electronic and thermal Free Energies= -7362990105

Cartesian Coordinates

6 -0746482 -2699969 -0507037

6 -1844670 -3376390 0089993

8 -2495834 -2956280 1142047

8 -2293496 -4486586 -0455148

6 -3436182 -5142519 0129260

1 -3715702 -5911146 -0589463

1 -3150590 -5592503 1082411

1 -4255701 -4441738 0285177

7 0112974 -2096437 0477209

6 0681189 -2817998 1498636

8 0372875 -3947923 1824978

8 1612280 -2045213 2125897

1 0567003 -1224754 0245228

6 -0104459 -3287003 -1731300

6 -0874992 -3550175 -2878204

6 1275963 -3527351 -1790644

6 -0287552 -4062304 -4032244

1 -1944098 -3359531 -2861879

6 1864641 -4031773 -2951336

1 1897996 -3317634 -0927356

S150

6 1087607 -4305480 -4076511

1 -0904839 -4261946 -4903968

1 2935700 -4213678 -2970796

1 1546927 -4697294 -4979527

6 2345620 -2678814 3190334

1 2581192 -1859713 3877608

1 1699749 -3400703 3695066

6 3613278 -3344034 2699433

6 4370956 -2772294 1668695

6 4071264 -4516462 3310165

6 5566254 -3365385 1258990

1 4015429 -1870892 1181782

6 5271877 -5104676 2907617

1 3481291 -4976818 4099014

6 6022624 -4530532 1880428

1 6140722 -2915563 0453833

1 5612921 -6017669 3387677

1 6952732 -4991577 1560459

1 -1359264 -1347698 -0985719

6 -6712152 2860299 1302334

6 -6915243 1483599 1039580

6 -6004076 0727579 0326930

6 -4857707 1403545 -0183477

6 -4651482 2765473 -0058041

6 -5561150 3520923 0762439

1 -7819721 1014368 1415605

6 -2591071 5206066 -2198661

6 -1287796 4792359 -1832565

6 -1065758 3679374 -1047023

6 -2200924 2969948 -0556308

6 -3501716 3410525 -0757464

6 -3720544 4504725 -1668516

1 -0436097 5347563 -2215353

6 -5179268 5952380 -2979830

6 -5015653 4904252 -2100862

1 -6178249 6229837 -3303045

1 -5884164 4364226 -1744291

6 -4061202 6665301 -3472746

6 -2793523 6293796 -3090716

1 -4206542 7493050 -4160204

1 -1923053 6818364 -3475471

6 -6251411 5564591 1894847

6 -5354193 4886482 1098931

1 -6065779 6604573 2146486

1 -4469809 5394074 0733758

6 -7408255 4920270 2392753

6 -7629536 3594410 2102585

1 -8110105 5470314 3012215

1 -8503870 3080835 2493382

8 -1949688 1864133 0251845

8 -3899792 0655424 -0866915

15 -2497165 0368998 -0080480

8 -1617476 -0275654 -1190865

8 -2633952 -0386856 1200162

S151

1 -2384217 -1962678 1290066

6 0333455 3316073 -0685876

6 0896170 2072671 -1011118

6 1139107 4275356 -0061344

6 2236708 1818159 -0723001

6 2477399 4003782 0236319

6 3039376 2774571 -0094540

6 -6243592 -0720396 0096714

6 -6794437 -1509235 1119328

6 -5975517 -1326808 -1140525

6 -7089960 -2853856 0903211

6 -6258748 -2677251 -1344592

6 -6828275 -3448302 -0331735

1 -6973202 -1078020 2097069

1 -5549668 -0746938 -1948732

1 -7057473 -4494497 -0499666

1 0293039 1314217 -1497713

1 0716335 5239876 0199838

1 4076850 2556989 0134929

6 3285905 5052718 0952668

6 2869482 0523454 -1153585

9 3548082 0661657 -2316449

9 2929458 5150027 2258172

9 4609224 4788604 0921359

9 3100373 6276520 0412070

9 3758266 0071173 -0240522

9 1951800 -0452596 -1346620

6 -7717813 -3686512 1990911

6 -5873427 -3333340 -2644453

9 -7123727 -4897642 2085585

9 -7634081 -3093684 3198796

9 -9027653 -3912913 1743410

9 -6713484 -4338607 -2968342

9 -5855987 -2461832 -3670897

9 -4629203 -3875796 -2563312

6 5213521 0070870 4397350

6 4358086 0477214 5421306

6 3752772 1734844 5365572

6 4010828 2588794 4287551

6 4865846 2186213 3266724

6 5468155 0917033 3305708

1 5680360 -0910176 4433155

1 4166545 -0183556 6261849

1 3544874 3567746 4238615

1 5090605 2847664 2438263

6 6357577 0453166 2234794

1 6908419 -0474987 2444303

7 6479813 1060021 1110823

6 7424102 0589067 0180197

6 7060084 0507058 -1174830

6 8737158 0247144 0549065

6 7969703 0060522 -2128950

1 6050726 0769210 -1469835

6 9658308 -0182888 -0404992

S152

1 9046878 0352550 1584315

6 9265117 -0280413 -1737670

1 7677305 -0017031 -3169923

1 10672425 -0433739 -0115039

35 10522093 -0872922 -3050986

1 3085689 2052024 6162059

--------------------------------------------------------------------------

Type-II Transition State interacting with imine (3)

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8094517 cm(-1))

Hartree-Fock electronic energy HF=-84969880791

Zero-point correction= 1180395 (HartreeParticle)

Thermal correction to Energy= 1281932

Thermal correction to Enthalpy= 1282876

Thermal correction to Gibbs Free Energy= 1018333

Sum of electronic and zero-point Energies= -8495807684

Sum of electronic and thermal Energies= -8495706147

Sum of electronic and thermal Enthalpies= -8495705203

Sum of electronic and thermal Free Energies= -8495969746

Cartesian Coordinates

6 -0257892 -0788931 -0404725

6 0374672 -0980575 0857974

8 0123264 -0274162 1923884

8 1327235 -1879011 0969813

6 2061619 -1967125 2213445

1 2923986 -2592076 1988002

1 1432026 -2436333 2972127

1 2375650 -0980298 2550932

7 -1656180 -0441447 -0282594

6 -2600859 -1159201 0391713

8 -3800525 -0861135 0358962

8 -2071902 -2152006 1115836

1 -2054734 0232296 -0924939

6 0122274 -1664833 -1566485

6 1453754 -1708262 -2014296

6 -0839985 -2404882 -2270311

6 1818025 -2485885 -3110756

1 2214001 -1127351 -1501146

6 -0474693 -3176731 -3375094

1 -1880060 -2383813 -1962266

6 0853254 -3225236 -3798928

1 2855002 -2498531 -3431744

1 -1237093 -3740619 -3905958

1 1133355 -3824574 -4660481

6 -2965804 -2917563 1973208

1 -3426036 -3695474 1363557

1 -3758172 -2253091 2323357

6 -2161602 -3495723 3107347

6 -1473566 -2659291 3998873

6 -2120816 -4879089 3309194

S153

6 -0759758 -3200350 5067722

1 -1490485 -1584371 3845724

6 -1413595 -5423029 4384375

1 -2646264 -5534801 2619471

6 -0730418 -4584701 5264868

1 -0235172 -2541908 5754698

1 -1393249 -6499430 4528878

1 -0179045 -5004419 6101464

1 -0269510 0654684 1714978

45 -7494099 -3353239 -1261752

8 -7141486 -2513920 -3114179

6 -6132814 -1751955 -3256044

8 -5313757 -1414224 -2340884

45 -5624339 -2092581 -0414519

8 -6057852 -2882427 1461963

6 -7019051 -3710958 1577504

8 -7765672 -4127054 0637597

8 -6165496 -4879544 -1710990

6 -4941680 -4745101 -1406114

8 -4415676 -3726384 -0844443

8 -8714130 -1761854 -0770099

6 -8186402 -0705202 -0301927

8 -6945601 -0531362 -0063034

6 -7311182 -4223135 2970707

1 -7880391 -5152107 2923912

1 -7905457 -3472798 3503096

1 -6381077 -4366484 3524323

6 -9107038 0461927 -0026052

1 -8662725 1132650 0709529

1 -10077765 0098229 0315694

1 -9264392 1014392 -0958933

6 -4022677 -5908818 -1706309

1 -4047270 -6606298 -0861744

1 -2996614 -5562208 -1838472

1 -4369636 -6441447 -2593193

6 -5870838 -1187726 -4633788

1 -5831245 -0097977 -4569482

1 -6647044 -1500555 -5331994

1 -4893498 -1531337 -4985460

6 3487314 6129561 -1924390

6 4083632 4889344 -1588895

6 3474886 3994264 -0732021

6 2228914 4373829 -0156317

6 1615212 5593268 -0397953

6 2226622 6488361 -1343842

1 5044948 4637625 -2028271

6 -1202137 7308107 1618147

6 -2252016 6390902 1359511

6 -2051185 5237973 0627809

6 -0744932 5017426 0104519

6 0308498 5903079 0256364

6 0103475 7066011 1076497

1 -3239973 6603219 1758688

6 0908743 9063430 2216398

S154

6 1149154 7967263 1417288

1 1725185 9733650 2468763

1 2150830 7778958 1049581

6 -0388959 9321484 2717189

6 -1419097 8458312 2424720

1 -0564947 10192999 3340479

1 -2416627 8634909 2818006

6 2233916 8523324 -2685143

6 1615062 7699299 -1770990

1 1742979 9439363 -3000086

1 0642889 7968340 -1376864

6 3497976 8186149 -3223840

6 4107054 7010752 -2851964

1 3976212 8848907 -3938642

1 5068457 6728603 -3272850

8 -0519725 3831679 -0602216

8 1612770 3461091 0699053

15 0283779 2661827 0189683

8 -0437123 2117152 1386204

8 0673173 1647396 -0913071

1 0337365 0570102 -0705504

6 -3134792 4245971 0407670

6 -3940170 3816593 1472757

6 -3363709 3704197 -0862471

6 -4926390 2851398 1270675

6 -4343661 2730189 -1052852

6 -5126601 2282454 0009992

6 4093668 2670929 -0454387

6 4537170 1874566 -1522099

6 4257719 2191410 0851445

6 5131571 0636479 -1286717

6 4859826 0951631 1079591

6 5301113 0165618 0017073

1 4387290 2211557 -2540963

1 3906518 2779515 1690857

1 5755176 -0800997 0202863

1 -3774381 4212256 2468003

1 -2770789 4033510 -1706664

1 -5858248 1493562 -0131256

6 -4471676 2110123 -2417322

6 -5775566 2371473 2419635

9 -5535467 3064311 3555451

9 -5692323 1580626 -2633118

9 -4243386 3010139 -3401431

9 -3561035 1116535 -2591285

9 -7097767 2511197 2144033

9 -5569755 1068629 2691368

6 5571533 -0238469 -2430669

6 5057450 0478331 2494852

9 6906527 -0475737 -2388004

9 4966224 -1449701 -2380377

9 5300231 0304269 -3631006

9 6162060 1021725 3060839

9 4011442 0815236 3285721

S155

9 5198011 -0863788 2564201

6 8386885 -3380577 6037945

6 8959268 -3665122 4798826

6 8827280 -2764872 3729566

6 8108827 -1571857 3922144

6 7534682 -1291994 5156863

6 7673866 -2193635 6218599

1 8495729 -4082212 6859780

1 9513451 -4589635 4654311

1 8009833 -0882965 3091907

1 6976267 -0370525 5289774

1 7226385 -1970758 7183125

6 9437320 -3087427 2435206

1 9975764 -4046261 2390059

7 9340856 -2316970 1414683

6 9993298 -2640304 0214105

6 11248636 -3272224 0148207

6 9369696 -2256732 -0984742

6 11845801 -3541275 -1081760

1 11777873 -3522971 1062400

6 9951180 -2535717 -2217299

1 8418803 -1739246 -0937151

6 11187743 -3180585 -2256893

1 12818283 -4018598 -1127278

1 9452975 -2244264 -3134856

35 12006571 -3547602 -3944722

--------------------------------------------------------------------------

Type-II Transition State interacting with imine (3) re-(7-11)

Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5609312 cm(-1))

Hartree-Fock electronic energy HF=-849698241

Zero-point correction= 1182123 (HartreeParticle)

Thermal correction to Energy= 1283319

Thermal correction to Enthalpy= 1284263

Thermal correction to Gibbs Free Energy= 1024430

Sum of electronic and zero-point Energies= -8495800287

Sum of electronic and thermal Energies= -8495699091

Sum of electronic and thermal Enthalpies= -8495698147

Sum of electronic and thermal Free Energies= -8495957980

Cartesian Coordinates

6 0505257 -0382766 2396407

6 1660624 -1190624 2213135

8 2340569 -1288942 1106983

8 2134876 -1861004 3238406

6 3283339 -2714194 3039326

1 3553816 -3051573 4038947

1 2992576 -3547980 2398765

1 4102050 -2161401 2581302

7 -0377094 -0379881 1254289

6 -0889011 -1506515 0673502

S156

8 -0396405 -2631323 0784957

8 -1984328 -1191529 -0038487

1 -0962799 0437402 1149932

6 -0149047 -0344259 3747684

6 0596064 0027864 4881750

6 -1516873 -0609552 3911906

6 -0000431 0099221 6137598

1 1653490 0253257 4777367

6 -2114990 -0528633 5170890

1 -2127154 -0877303 3056222

6 -1361623 -0178520 6290331

1 0597938 0383291 6998998

1 -3174765 -0746163 5270221

1 -1827985 -0115617 7269335

6 -2871055 -2275043 -0450349

1 -3456290 -1815992 -1249949

1 -2280519 -3088142 -0864144

6 -3749981 -2730349 0687467

6 -4806618 -1923503 1134510

6 -3515747 -3962400 1312530

6 -5622274 -2343708 2184648

1 -4984279 -0961154 0662823

6 -4335626 -4383296 2362256

1 -2687251 -4580676 0977718

6 -5388729 -3577577 2798444

1 -6442254 -1712987 2516319

1 -4148397 -5340041 2841879

1 -6026516 -3908289 3613576

45 1611644 -5599270 -2412457

8 2921184 -6210807 -0947924

6 2851484 -5675194 0202027

8 2013434 -4788283 0569121

45 0626194 -4078996 -0821412

8 -0659446 -3483662 -2338155

6 -0570350 -4027808 -3487297

8 0260634 -4924965 -3825136

8 2923492 -4097227 -2950860

6 2826554 -2967975 -2370755

8 1985221 -2659854 -1467206

8 0240537 -7022500 -1790875

6 -0599561 -6719032 -0887404

8 -0697233 -5591601 -0300681

6 -1567654 -3583478 -4534509

1 -1107996 -3614760 -5523965

1 -2413237 -4280182 -4532799

1 -1938372 -2582050 -4311431

6 -1562931 -7798534 -0445665

1 -1252604 -8170736 0536214

1 -2567316 -7382108 -0339487

1 -1564186 -8624640 -1156960

6 3815935 -1899042 -2777282

1 3519956 -0932035 -2368463

1 4805245 -2173300 -2397551

1 3881916 -1852928 -3867051

S157

6 3886663 -6111859 1215866

1 4262833 -7104616 0966099

1 4723830 -5406170 1184640

1 3462769 -6105452 2221854

1 1035352 1057560 2143952

6 6150496 3988103 -1971712

6 6412384 2863454 -1150121

6 5548986 2476172 -0144928

6 4387518 3272521 0064958

6 4115155 4430824 -0638805

6 4983273 4784942 -1731066

1 7320858 2293054 -1322599

6 1881178 7436301 0242436

6 0611463 6828027 0092354

6 0469655 5473518 -0133762

6 1654141 4688919 -0258249

6 2922941 5252027 -0276769

6 3059858 6644388 0061377

1 -0278133 7443631 0191573

6 4408357 8602979 0595715

6 4321764 7269215 0262116

1 5383431 9054032 0754443

1 5225770 6680227 0165173

6 3241393 9389355 0742621

6 2004285 8813316 0572034

1 3325741 10440523 1001169

1 1098297 9400080 0698010

6 5573186 6158839 -3655219

6 4716841 5864623 -2616841

1 5342914 6983714 -4322986

1 3819577 6454884 -2477664

6 6745089 5395047 -3865345

6 7022933 4330198 -3040581

1 7414097 5643578 -4683606

1 7909857 3722981 -3200848

8 1488431 3326797 -0489559

8 3478566 2864251 1039113

15 2096227 2179972 0496261

8 1233279 2104045 1789966

8 2280254 0920706 -0282947

1 2126728 -0569892 0441004

6 -0893858 4906772 -0335984

6 -1411694 3873384 0461898

6 -1707816 5459222 -1330754

6 -2714898 3424638 0257798

6 -3010174 4991913 -1534933

6 -3524888 3973376 -0741608

6 5832645 1278642 0686800

6 6234441 0079843 0079467

6 5731134 1321745 2084930

6 6545919 -1037493 0852723

6 6048265 0201348 2852626

6 6472216 -0979987 2245021

1 6281692 0014867 -1001135

S158

1 5409949 2231389 2576958

1 6734242 -1842854 2846856

1 -0800629 3433254 1241588

1 -1316434 6251462 -1960650

1 -4531408 3601318 -0897109

6 -3825427 5597999 -2645623

6 -3311840 2352319 1127083

9 -4317076 2835554 1895323

9 -3284799 5325222 -3860172

9 -5094351 5137422 -2661661

9 -3880949 6943301 -2544269

9 -3833689 1348251 0391007

9 -2400183 1807804 1969300

6 6881911 -2354373 0205013

6 5842231 0235704 4344323

9 5851664 -3230483 0330682

9 7133705 -2229131 -1115213

9 7956927 -2935493 0776365

9 6706473 -0574724 4990993

9 5983270 1476926 4848701

9 4592440 -0185554 4668428

6 -5098814 -0518641 -4237809

6 -4192204 -0354920 -5284900

6 -3651495 0905730 -5547169

6 -4026649 2004772 -4766054

6 -4932975 1843124 -3723836

6 -5471023 0575994 -3440587

1 -5522657 -1498890 -4032359

1 -3911971 -1206651 -5897764

1 -3614331 2988533 -4966863

1 -5249451 2690865 -3128267

6 -6415924 0370238 -2337544

1 -6887541 -0623212 -2297069

7 -6676178 1266417 -1456814

6 -7661558 1008214 -0486647

6 -7424144 1416441 0837043

6 -8893029 0404993 -0797982

6 -8371222 1188599 1831795

1 -6483058 1895614 1080900

6 -9852943 0191325 0189827

1 -9113508 0134019 -1825937

6 -9581154 0576412 1500917

1 -8176730 1493763 2853785

1 -10804994 -0263877 -0058910

35 -10893768 0285602 2859729

1 -2945002 1034330 -6362140

Page 5: Supporting Information for Asymmetric Cooperative ......S6 Table S1.The Relative Enthalpies with respect to the Separated Reactants for the Stereodetermining Transition States ∆H1

S5

Ph

CbzHN

O

OMe

H

(6-7)

NHCbz

MeO Ph

HO

(c) Ylide generation

Ph

OMe

O(6-9)

Rh2(OAc)47 (E)-enol

NH2

OBn

O

Ph O

NH2 OMe

Rh2(TFA)49 Ylide

BnO

O

-143153

OOMe

NH2CbzPh

(6-8)

Ph

MeO NH2Cbz

O

8 (E)-enolate

109Ph

CbzHN

P

O

O

O

OH

O

OMe

H

δ

δ

(6-7)

Ph

MeO NHCbz

HO

Rh2(OAc)47 (Z)-enol

-62

O

OMe

PhCbzH2N

(6-8)

NH2Cbz

MeO Ph

O

8 (Z)-enolate

(b) Enolate generation

106

(a) Enol generation

(i)

(ii)

δ

δ δ[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

[(OAc)4Rh2]

Scheme S1 Different transition states for enolization (77 or 88) and for the generation of an ylide (9) The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ(Rh)6-31G level of theory are with respect to the separated reactants

Ph

CbzHN

O

OMe

HO

O

H

HO

OH

CO2H

((6-7))

δ

δ[(OAc)4Rh2]

-123

Figure S1 Transition state for E-enol (7) generation The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ (Rh)6-31G level of theory are with respect to the separated reactants are provided in parenthesis

S6

Table S1 The Relative Enthalpies with respect to the Separated Reactants for the Stereodetermining Transition States ∆H1298(gas) (in kcalmol) in the gas phase at the B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory and in the condensed phase ∆H2298(toluene) at the SMD(toluene)B3LYPdef2-TZVP(Rh)6-31G Level of Theory

Transition States Type-I TSs Type-II TSs Predicted diastereomer

∆H1298(gas) ∆H2298(Toluene) re-re-(7-10)

Dagger -413 -636 -498 RS si-si-(7-10)

Dagger -439 -585 -447 SR re-si-(7-10)

Dagger -460 -597 -464 RR si-re-(7-10)

Dagger -462 -600 -a SS aThe transition states in toluene solvent could not be located even after repeated attempts

(2R3S)

Ph NHAr1

Ph

CO2MeHNBnO

O

10

Ph NHAr1

Ph

CO2MeHNBnO

O

(2R3R)

Ph NHAr1

Ph

CO2MeHNBnO

O

Ph NHAr1

Ph

CO2MeHNBnO

O

(2S3S)(2S3R)

10 10 10

Ar1 = p-BrPh

Figure S2 Different possible enantio- and diastero-meric products obtained via steroselective trapping of enol (7) by imine (3) Activation Strain Analysis

This analysis is employed toward understanding the origin of the energy difference between the stereodetermining transition states In activation strain analysis the activation barrier (∆EDagger) is considered as comprising of destabilizing distortion in the reacting partners (∆EDagger

d) upon going from their respective ground state geometries to that in the transition states and the stabilizing interaction energy between these distorted fragments (∆EDagger

i) in the transition state geometry The distortion energies and the interaction energies are then compared to the lowest energy transition state to find the relative distortion and interaction energy The fragments used in our analysis are provided in Figure S3

O

OP

OH

O

R

R

R = 35-(CF3)2Ph

NAr1

Ph

Ar1 = p-BrPh

OH

Ph OMe

CbzHN

RhRh

O

CH3

O O

CH3

O O

OO

H3C

CH3O

(R)-PPA

Fragment-1 (f1)

Imine (3) Fragment-2 (f2)

(E)-enol (7) Fragment-3 (f3)

[Rh2(OAc)4]

Fragment-4 (f4) Figure S3 Different fragments used in Distortion Analysis for stereocontrolling TS

S7

Table S2 Computed Relative Distortion Energies in each Fragment and Total Relative Distortion Energies (∆∆EDagger

d) in the Type-I Imine trapping Stereocontrolling TS at the SMD(Toluene)M06LanL2DZ(Rh)6-31G(HCNOFPBr) Level of Theory as compared to that of Type-II TSs All Energies are in kcalmolab

Type-II Transition

States ∆∆EDagger

d (f1) ∆∆EDaggerd (f2) ∆∆EDagger

d (f3) ∆∆EDagger

d [∆∆EDagger (f1)+ ∆∆EDagger (f2)+ ∆∆EDagger (f3)]

re-re-(7-10)Dagger 172 09 428 609

si-si-(7-10)Dagger 23 08 -55 -24 re-si-(7-10)Dagger -27 -11 106 68 si-re-(7-10)Dagger 11 07 -33 -15 a f1 f2 and f3 are respectively (R)-PPA Imine (3) and Enol (7) b10 10 10 and 10 are different diastereomeric αβ-diamio esters as shown in Figure S2

si-(7-11)Dagger re-(7-11)

Dagger

(a) N-H insertion Type-I

113

153 101

159

101 154

112160

(-162) (-134)

(b) N-H insertion Type-I with imine (3)

S8

102

149

115153

254

252

101 155

112159

264

250

260

(-86) (-69)

(c) N-H insertion Type-II

115151

103151

112 162

100155

(-186) (-116)

(d) N-H insertion Type-II with imine (3)

S9

114150

102151 265

244

112 166

100155

249

249

260

H C N O F P Br Rh

(-102) (-51)

Figure S4 Stereocontrolling transition states involving relay proton transfer by (R)-PPA in the N-H insertion (two-component) reaction The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ (Rh)6-31G level of theory are with respect to the separated reactants are provided in parentheses Only select hydrogen and carbon atoms are shown for improved clarity

re-re-(7-10)Dagger si-si-(7-10)Dagger

Transition

States a b c d e f g h i j k l

re-re-(7-10)Dagger 278 238 254 245 238 236 281 264 278 255 - -

si-si-(7-10)Dagger 300 290 220 - 255 240 - 272 - 250 279 261

Figure S5 Optimized geometries of the stereocontrolling C-C bond formation and relay proton transfer in the imine trapping (three-component) reaction Distances are in Aring Only select hydrogen and fluorine atoms are shown for improved clarity

S10

OBn

CF3

F3C

CF3

F3C

180121

103118

254

[(OAc)4Rh2]

OBn

CF3F3C

CF3

F3C

129189

112

103

258

[(OAc)4Rh2]

re-re-(7-10)Dagger si-si-(7-10)Dagger

F3C

CF3

OBn

109

189133

103

235

CF3F3C

[(OAc)4Rh2]

F3CCF3

OBn

130

176112

103

266

CF3F3C

[(OAc)4Rh2]

H C N O P Br

re-si-(7-10)Dagger si-re-(7-10)Dagger

Figure S6 Stereocontrolling transition states involving trapping of enol by activated imine (which also involves a relay proton transfer by (R)-PPA) Only select hydrogen and carbon atoms are shown for improved clarity

S11

Table S3 Computed Relative Distortion Energies in each Fragment Total Relative Distortion Energies (∆∆EDagger

d) and Relative Interaction Energies (∆∆EDaggeri) in the Stereocontrolling TS at the

SMD(Toluene)M06LanL2DZ(Rh)6-31G(HCNOFPBr) Level of Theory All Energies are in kcalmolab

Transition States ∆∆EDagger

d (f1)

∆∆EDaggerd

(f2) ∆∆EDagger

d (f3)

∆∆EDaggerd

(f4)

∆∆EDagger d

[∆∆EDagger (f1)+ ∆∆EDagger (f2)+ ∆∆EDagger (f3)+ ∆∆EDagger

(f4)]

∆∆EDagger i

∆∆EDagger [∆∆EDagger

d

+ ∆∆EDagger

i]

Type-II Transition states re-re-(7-10)

Dagger 00 00 00 00 00 00 00 si-si-(7-10)Dagger 71 -18 219 -04 268 -207 61 re-si-(7-10)Dagger 130 22 37 00 189 -127 62 si-re-(7-10)Dagger 00 -33 228 -08 187 -150 37

a f1 f2 f3 and f4 are respectively (R)-PPA Imine (3) Enol (7) and [Rh2(OAc)4] b10 10 10 and 10 are different diastereomeric αβ-diamio esters as shown in Figure S2

(a) Space-filling models

re-re-(7-10)Dagger si-si-(7-10)Dagger

(b) Overlaid Images

Figure S7 Optimized geometry of (a) Space-filling models of Type-II stereodetermining TSs The blue ellipsoid region shows the distortion in (R)-PPA catalysts in si-si-(7-10)

Dagger TS (b) Overlaid images of the optimized geometries of (R)-PPAs as seen in the stereocontrolling transition states si-si-(7-10)

Dagger in green and re-re-(7-10)Dagger in red respectively

S12

re-re-(7-10)

Dagger si-si-(7-10)Dagger

re-si-(7-10)Dagger si-re-(7-10)

Dagger Figure S8 Different modes of stereocontrolling C-C bond formation transition states for the imine trapping pathway wherein dirhodium-bound enol reacts with the imine (activated by the phosphoric acid (R)-PPA) The approach of imine to the si-face of the enol makes the enol more distorted as compared to the re-face approach This is evident from the dihedral angle ω3 in respective diastereomeric transition states

S13

Table S4 The Relative Gibbs Free Energies (in kcalmol) of the Transition States Obtained at the SMD(Toluene)M06B3LYP LANL2DZ (Rh)6-31G level of theory with Axial Ligands (Chiral Broslashnsted Acid (R)-PPA and Tartaric Acid (TA))

Transition States ∆Grel

TA(6-7)Dagger -169

(R)-PPA(6-7)Dagger -173

TA((6-7))Dagger -139

(6-7)DaggerTA -100

TA(6-8)Dagger 31

(R)-PPA(6-8)Dagger 16

(R)-PPA(6-8)Dagger 06

TA(6-9)Dagger 82

Type-II Transition States with axial ligand re-(7-11)

DaggerTA -186

si-(7-11)DaggerTA -238

re-re-(7-10)DaggerTA -279

si-si-(7-10)DaggerTA -244

re-si-(7-10)Dagger TA -208

si-re-(7-10)DaggerTA -254

Table S5 The Total Electronic Energy (E0(gas) in au) and Gibbs Free Energy (G298(gas) in au) of Different Stationary Points Obtained at the B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory The Gibbs Free Energy of Different Stationary Points in the Condensed Phase (G298(in solvent) in au) are Obtained at the SMD(Toluene)M06LanL2DZ(Rh)6-31GB3LYPLanL2DZ(Rh)6-31G Level of Theory by Including Thermal and Entropic Corrections as Obtained from the Gas Phase Geometries

Stationary Points E0(gas) H298(gas) G298(gas) G298(in solvent) 1 -6076821244 -607511097 -607563177 -6071734882 2 -5154969217 -51532498 -51537418 -5150469541 3 -3127559309 -312735274 -3127407455 -3126830863

(R)-PPA -3222550671 -3222042658 -3222169558 -3220717269 [Rh2(OAc)4] -1133129934 -113289662 -113297512 -1132440516

TA -6073874288 -607260454 -607308186 -6070359961 N2 -1095207184 -109511813 -109533567 -1094622564 4 -174081914 -1740413039 -1740521573 -1739611371

(4-5)Dagger -1740801225 -1740397663 -1740503767 -1739593947

5 -1631308393 -1630914213 -1631017171 -163016901 (5-6)

Dagger -2146816951 -2146249476 -2146377523 -2145209682

6 -2146836965 -2146266687 -214639297 -2145226085 (6-7)

Dagger -2146830426 -214626472 -2146391306 -214522163

7 -2146854637 -2146284629 -2146410986 -2145242451 TA(6-7)

Dagger -2754241369 -2753546728 -2753704493 -2752261766

(R)-PPA(6-7)Dagger -536941607 -5368340504 -5368566597 -5365943577

((6-7))Dagger -2754241549 -2753549302 -2753696531 -27522543

TA((6-7))Dagger -3361654355 -3360832184 -3361010043 -3359292936

(6-7)Dagger -5369394529 -5368319532 -5368542021 -5365925856

(6-7)DaggerTA -5976811387 -5975607291 -5975859487 -5972968032

S14

7 -1013692892 -1013358545 -1013432926 -1012782428 7 -101370318 -1013368868 -1013442633 -1012789439

(6-8)Dagger -2146797391 -2146228739 -2146354732 -2145181305

TA(6-8)Dagger -275421771 -275352021 -2753675945 -2752229646

(R)-PPA(6-8)Dagger -5369389727 -5368311445 -5368538195 -5365913392

TA(6-8)Dagger -2754220266 -2753522515 -2753678193 -2752230746

(6-8)Dagger -2146800589 -214623158 -2146357533 -2145181785

(R)-PPA(6-8)Dagger -5369394648 -5368316109 -536854272 -5365914856

(6-9)Dagger -214678881 -2146220341 -2146349162 -2145174259

TA(6-9)Dagger -2754207853 -2753510541 -2753668363 -275222159

Type-I Transition States re-(7-11)

Dagger -4236260556 -4235421074 -4235595474 -4233496921

si-(7-11)Dagger -4236268311 -4235429131 -4235599926 -4233501417

re-re-(7-10)Dagger -7363837097 -7362785574 -7362994046 -7360328895

si-si-(7-10)Dagger -7363839186 -7362789665 -7362994029 -7360331463

re-si-(7-10)Dagger -7363842996 -7362792982 -7362996147 -7360331564

si-re-(7-10)Dagger -73638428 -7362793339 -7362997825 -7360336523

Type-II Transition States re-(7-11)

Dagger -536941297 -5368337704 -5368563558 -5365934489

si-(7-11)Dagger -5369423978 -536834982 -5368575349 -5365945761

re-re-(7-10)Dagger -8497002758 -8495717604 -8495972224 -8492781316

si-si-(7-10)Dagger -8496994535 -8495709447 -8495965862 -8492773514

re-si-(7-10)Dagger -8496997074 -8495711378 -8495965664 -849277028

si-re-(7-10)Dagger -8496997164 -8495711914 -8495968151 -8492776736

Type-II Transition States with Axial Ligand of Tartaric acid (TA) re-(7-11)

DaggerTA -5976830013 -5975626034 -5975883839 -5972981759

si-(7-11)DaggerTA -59768408 -5975637823 -5975892906 -5972990004

re-re-(7-10)DaggerTA -9104424645 -9103006363 -9103291077 -9099827333

si-si-(7-10)DaggerTA -9104411831 -9102998007 -9103286739 -9099821861

re-si-(7-10)DaggerTA -9104415671 -9103000229 -9103283014 -9099815978

si-re-(7-10)DaggerTA -9104413946 -9103000078 -9103288146 -9099823445

N-H Insertion Transition States interacting with imine (3) Type-I Transition States

re-(7-11)Dagger -7363827961

-7362779551

-7362990105 -7360317418

si-(7-11)Dagger -7363834631 -73627868 -736299481 -7360320086

Type-II Transition States

re-(7-11)Dagger -849698241 -8495698147 -849595798 -8492755027

si-(7-11)Dagger -8496988079 -8495705203 -8495969746 -8492763081

S15

Table S6 The Total Electronic Energy (E0(Toluene)) and Gibbs Free Energy (G298(in Toluene)) of Different Stationary Points Obtained at the SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory The Gibbs Free Energies in the Condensed Phase (G298(in solvent) in au) at the SMD(Toluene)M06def2-TZVP(Rh)6-31Glevel indicated as G(in

Toluene) is obtained by incorporating thermal and entropic corrections from the SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory

Stationary Points E0(Toluene) H298(Toluene) B3LYP

G298(Toluene)

M06 G298(in Toluene)

a

1 -6076894789 -607518421 -607569728 -607172706 2 -515509185 -515337151 -515384864 -5150454434 3 -3127576649 -3127370121 -3127425251 -3126831236

(R)-PPA -3222579845 -3222072254 -3222195929 -322071412

[Rh2(OAc)4] -113536814 -1135134801 -1135206882 -1134624351 N2 -1095151359 -109506225 -109527978 -109462251 4 -1743059278 -1742653165 -1742758552 -1741796807

(4-5)Dagger -1743042549 -1742638893 -1742742191 -1741782383

5 -1633557089 -1633162642 -1633261481 -1632357539 (5-6)

Dagger -2149069992 -2148502142 -2148626254 -2147395728

6 -2149088431 -2148518122 -2148642272 -2147412941 (6-7)

Dagger -214908378 -2148517698 -2148642439 -2147410052

(6-9)Dagger -2149047189 -2148478414 -2148602541 -2147357632

Type-II Transition States

re-(7-11)Dagger -5371689262 -5370614222 -5370835231 -5368119545

si-(7-11)Dagger -5371699453 -5370625438 -5370845689 -5368131177

re-re-(7-10)Dagger -8499291228 -8498005854 -8498256866 -8494966678

si-si-(7-10)Dagger -8499284276 -8497997719 -8498248849 -8494956077

re-si-(7-10)Dagger -849928564 -8498000415 -8498251981 -8494957268

S16

Optimized Cartesian Coordinates of Different Stationary Points obtained at B3LYP

LanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory -----------------------------------------------------------------------------

1 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-6076821244

Zero-point correction= 0158314 (HartreeParticle)

Thermal correction to Energy= 0170083

Thermal correction to Enthalpy= 0171028

Thermal correction to Gibbs Free Energy= 0118948

Sum of electronic and zero-point Energies= -607523810

Sum of electronic and thermal Energies= -607512041

Sum of electronic and thermal Enthalpies= -607511097

Sum of electronic and thermal Free Energies= -607563177

Cartesian Coordinates

6 -0500399 0402304 -0000062

6 -1621137 -0550197 -0000123

8 -1517469 -1762345 -0000050

8 -2815542 0094842 -0000019

7 -0848465 1673621 -0000037

7 -1119180 2779186 -0000017

6 0942950 0078890 -0000015

6 1386492 -1256233 -0000015

6 1904881 1106962 0000032

6 2751709 -1540050 0000031

1 0660044 -2057333 -0000052

6 3264980 0810382 0000077

1 1596295 2148345 0000033

6 3699154 -0516313 0000077

1 3072778 -2577968 0000030

1 3986253 1622613 0000113

1 4760204 -0747026 0000113

6 -3970207 -0759338 0000068

1 -3980007 -1394704 0889058

1 -4828255 -0087443 0000238

1 -3980247 -1394552 -0889030

-----------------------------------------------------------------------------

2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-5154969217

Zero-point correction= 0160906 (HartreeParticle)

Thermal correction to Energy= 0170997

Thermal correction to Enthalpy= 0171941

Thermal correction to Gibbs Free Energy= 0122742

Sum of electronic and zero-point Energies= -515336016

Sum of electronic and thermal Energies= -515325925

Sum of electronic and thermal Enthalpies= -515324980

Sum of electronic and thermal Free Energies= -515374180

Cartesian Coordinates

S17

6 2779046 0017639 -0018352

8 3232972 -0817970 0739004

7 3503034 0999305 -0637469

1 4504117 0893656 -0620218

1 3085653 1509220 -1399700

8 1464526 0134088 -0351143

6 0587117 -0826108 0273559

1 0729241 -1805226 -0196312

1 0875377 -0925222 1325170

6 -0836004 -0352987 0122504

6 -1193583 0960118 0457826

6 -1829425 -1234285 -0315982

6 -2518627 1379967 0355629

1 -0425230 1652886 0788129

6 -3159522 -0818384 -0409833

1 -1561477 -2252590 -0587053

6 -3506801 0490448 -0075619

1 -2782429 2401460 0615078

1 -3920068 -1514747 -0751460

1 -4539610 0818041 -0152634

-----------------------------------------------------------------------------

3 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-31275593085

Zero-point correction= 0193215 (HartreeParticle)

Thermal correction to Energy= 0205624

Thermal correction to Enthalpy= 0206568

Thermal correction to Gibbs Free Energy= 0151854

Sum of electronic and zero-point Energies= -3127366094

Sum of electronic and thermal Energies= -3127353685

Sum of electronic and thermal Enthalpies= -3127352740

Sum of electronic and thermal Free Energies= -3127407455

Cartesian Coordinates

6 -5762128 -1152861 -0363427

6 -4374978 -1279791 -0424611

6 -3544434 -0200861 -0083420

6 -4127819 1013170 0321350

6 -5511304 1137988 0379833

6 -6332176 0056235 0038644

1 -6396231 -1993588 -0628988

1 -3927532 -2219899 -0738599

1 -3475131 1839675 0581846

1 -5956582 2078181 0692314

1 -7412592 0157998 0086730

6 -2088210 -0363335 -0156843

1 -1737220 -1353505 -0485391

7 -1270796 0583073 0124824

6 0113654 0353348 0094332

6 0713908 -0841988 0529315

6 0940269 1400514 -0347223

6 2098311 -0997444 0493655

S18

1 0097789 -1640747 0930545

6 2321987 1246863 -0402572

1 0475595 2330672 -0657818

6 2892294 0044339 0017359

1 2556855 -1916625 0840465

1 2952262 2053949 -0758449

35 4790918 -0168991 -0037565

-----------------------------------------------------------------------------

(R)-PPA -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-3222550671

Zero-point correction= 0463984 (HartreeParticle)

Thermal correction to Energy= 0507069

Thermal correction to Enthalpy= 0508013

Thermal correction to Gibbs Free Energy= 0381113

Sum of electronic and zero-point Energies= -3222086687

Sum of electronic and thermal Energies= -3222043602

Sum of electronic and thermal Enthalpies= -3222042658

Sum of electronic and thermal Free Energies= -3222169558

Cartesian Coordinates

6 2204140 3457862 -1409347

6 3143302 2434965 -1131492

6 2807422 1305188 -0411217

6 1475431 1221244 0085217

6 0528101 2216814 -0080687

6 0869919 3352143 -0896895

1 4158320 2547706 -1501549

6 -2723936 2928085 1859198

6 -3488296 1814993 1431621

6 -2949276 0805100 0658421

6 -1590676 0946063 0254152

6 -0824669 2067487 0532736

6 -1367727 3061625 1418669

1 -4520957 1735365 1759096

6 -1165592 5078425 2770098

6 -0606337 4156133 1913263

1 -0561453 5900267 3142833

1 0432106 4254383 1620544

6 -2515831 4961952 3176880

6 -3275333 3905428 2731804

1 -2943912 5699767 3848660

1 -4308101 3793192 3050530

6 0307135 5424921 -2048210

6 -0066339 4359222 -1259080

1 -0428921 6176748 -2317024

1 -1090637 4278930 -0917105

6 1635865 5547239 -2517998

6 2561674 4579675 -2206039

1 1916729 6396556 -3133333

1 3581224 4649768 -2575495

8 -1038270 -0067159 -0537085

8 1123260 0070393 0795324

S19

15 0114832 -1003749 0114884

8 -0285513 -2055529 1067292

8 0819237 -1501823 -1237749

1 1020689 -2447329 -1180950

6 -3806018 -0335097 0225852

6 -3453771 -1672562 0455988

6 -5032617 -0059511 -0395522

6 -4313198 -2701264 0064767

6 -5886263 -1094024 -0779848

6 -5530704 -2423149 -0555105

6 3811452 0232848 -0181274

6 4631609 -0186853 -1238254

6 4004940 -0342297 1085049

6 5627319 -1142916 -1033070

6 5001243 -1297418 1282769

6 5820836 -1702988 0228363

1 4489101 0231226 -2228396

1 3390723 -0033370 1921411

1 6605182 -2432700 0391346

1 -2522151 -1917929 0954943

1 -5319757 0969343 -0584879

1 -6195658 -3226380 -0846461

6 -7170227 -0762738 -1494056

6 -3886370 -4129227 0294523

9 -3375744 -4303535 1529978

9 -8071935 -1762605 -1402040

9 -7744637 0353895 -0991879

9 -6960922 -0534896 -2810620

9 -4916191 -4992558 0152142

9 -2929374 -4502811 -0585480

6 6460219 -1617890 -2195624

6 5177464 -1935157 2638016

9 6590728 -0662613 -3141757

9 7700441 -1980790 -1805612

9 5903014 -2694329 -2795496

9 6477477 -2202065 2892593

9 4719773 -1144732 3630694

9 4511363 -3107660 2719508

-----------------------------------------------------------------------------

TA (Tartaric Acid) -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-6073874288

Zero-point correction= 0115860 (HartreeParticle)

Thermal correction to Energy= 0126031

Thermal correction to Enthalpy= 0126975

Thermal correction to Gibbs Free Energy= 0079243

Sum of electronic and zero-point Energies= -607271569

Sum of electronic and thermal Energies= -607261398

Sum of electronic and thermal Enthalpies= -607260454

Sum of electronic and thermal Free Energies= -607308186

Cartesian Coordinates

6 0574579 0415351 -0502604

S20

1 0456150 0580145 -1584439

8 0561756 1634693 0211895

1 -0343398 1986682 0163826

6 -0514444 -0566568 -0054604

1 -0441014 -1456994 -0690117

8 -0313972 -0876243 1318380

1 -0722026 -1732551 1499540

6 -1906381 0052577 -0194499

8 -2141600 1242532 -0297202

8 -2872829 -0878750 -0125302

1 -3726348 -0411312 -0141779

6 1944569 -0252955 -0298044

8 2227875 -1297408 -0834952

8 2775831 0417720 0505510

1 2290214 1203243 0824842

-----------------------------------------------------------------------------

[Rh2(OAc)4] -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-11331299337

Zero-point correction= 0210586 (HartreeParticle)

Thermal correction to Energy= 0232369

Thermal correction to Enthalpy= 0233313

Thermal correction to Gibbs Free Energy= 0154814

Sum of electronic and zero-point Energies= -1132919348

Sum of electronic and thermal Energies= -1132897564

Sum of electronic and thermal Enthalpies= -1132896620

Sum of electronic and thermal Free Energies= -1132975120

Cartesian Coordinates

45 0003069 -0003793 1193282

45 0003729 -0003149 -1193183

8 -1450862 1460339 -1133841

6 -1864590 1866559 0000248

8 -1453043 1458238 1134241

6 -2962888 2903965 -0001174

1 -3930253 2392537 -0051333

1 -2930879 3491640 0917148

1 -2872873 3547269 -0877862

8 1457667 -1465780 -1133762

6 1870909 -1872504 0000369

8 1458534 -1464929 1134355

6 2969505 -2909365 -0001168

1 2941110 -3493649 0919396

1 2876146 -3556046 -0875042

1 3936319 -2397541 -0057371

8 1466632 1451296 -1132943

6 1872142 1865055 0001364

8 1464556 1452061 1135161

6 2907563 2965095 0001304

1 3509165 2919207 0910077

1 3537553 2890849 -0886340

1 2393449 3932024 -0023584

8 -1456712 -1461346 1132751

S21

6 -1869277 -1868099 -0001644

8 -1457605 -1459209 -1135340

6 -2966244 -2906849 0000406

1 -2961204 -3467055 -0935252

1 -2848480 -3575978 0854417

1 -3932023 -2399382 0098080

-----------------------------------------------------------------------------

N2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-1095207184

Zero-point correction= 0005600 (HartreeParticle)

Thermal correction to Energy= 0007961

Thermal correction to Enthalpy= 0008905

Thermal correction to Gibbs Free Energy= -0012849

Sum of electronic and zero-point Energies= -109515118

Sum of electronic and thermal Energies= -109512758

Sum of electronic and thermal Enthalpies= -109511813

Sum of electronic and thermal Free Energies= -109533567

Cartesian Coordinates

7 0000000 0000000 0552646

7 0000000 0000000 -0552646

-----------------------------------------------------------------------------

4 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-17408191398

Zero-point correction= 0369815 (HartreeParticle)

Thermal correction to Energy= 0405156

Thermal correction to Enthalpy= 0406101

Thermal correction to Gibbs Free Energy= 0297567

Sum of electronic and zero-point Energies= -1740449324

Sum of electronic and thermal Energies= -1740413983

Sum of electronic and thermal Enthalpies= -1740413039

Sum of electronic and thermal Free Energies= -1740521573

Cartesian Coordinates

6 2291966 0505940 2107405

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45 0164960 0105913 0159621

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S22

6 -2134179 0858336 0949513

6 -2004456 2323144 0652661

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6 -2189574 3997451 -0974180

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1 -1123976 4231516 -0945732

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1 0275987 -3849339 2646796

1 -0615284 -4330927 1201961

-----------------------------------------------------------------------------

(4-5)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-3985785 cm-1)

Electronic energy=-1740801225

Zero-point correction= 0367371 (HartreeParticle)

Thermal correction to Energy= 0402618

Thermal correction to Enthalpy= 0403562

Thermal correction to Gibbs Free Energy= 0297458

Sum of electronic and zero-point Energies= -1740433854

Sum of electronic and thermal Energies= -1740398607

Sum of electronic and thermal Enthalpies= -1740397663

Sum of electronic and thermal Free Energies= -1740503767

Cartesian Coordinates

6 2112548 0980327 2044796

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S23

45 0124715 0049052 0117178

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-----------------------------------------------------------------------------

5 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-16313083925

Zero-point correction= 0360004 (HartreeParticle)

S24

Thermal correction to Energy= 0393235

Thermal correction to Enthalpy= 0394180

Thermal correction to Gibbs Free Energy= 0291221

Sum of electronic and zero-point Energies= -1630948388

Sum of electronic and thermal Energies= -1630915157

Sum of electronic and thermal Enthalpies= -1630914213

Sum of electronic and thermal Free Energies= -1631017171

Cartesian Coordinates

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S25

1 0198943 -3531453 3063438

1 -0678552 -4161491 1664706

-----------------------------------------------------------------------------

(5-6)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1480310 cm-1)

Electronic energy=-21468169509

Zero-point correction= 0522932 (HartreeParticle)

Thermal correction to Energy= 0566531

Thermal correction to Enthalpy= 0567475

Thermal correction to Gibbs Free Energy= 0439427

Sum of electronic and zero-point Energies= -2146294019

Sum of electronic and thermal Energies= -2146250420

Sum of electronic and thermal Enthalpies= -2146249476

Sum of electronic and thermal Free Energies= -2146377523

Cartesian Coordinates

6 -0730684 0213275 -0529911

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45 1294842 -0034113 -0091202

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S26

1 -0823658 4783165 -1248483

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-----------------------------------------------------------------------------

6 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-21468369648

Zero-point correction= 0526055 (HartreeParticle)

Thermal correction to Energy= 0569334

Thermal correction to Enthalpy= 0570278

Thermal correction to Gibbs Free Energy= 0443995

Sum of electronic and zero-point Energies= -2146310910

Sum of electronic and thermal Energies= -2146267631

Sum of electronic and thermal Enthalpies= -2146266687

Sum of electronic and thermal Free Energies= -2146392970

Cartesian Coordinates

6 -1015897 0331991 -0144763

6 -1563707 -0891417 -0774249

8 -1873126 -1885986 -0116067

45 1226159 -0086408 -0066294

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6 2987962 1706363 -1538878

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S27

45 3620890 -0463197 0287345

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S28

1 4168420 3387175 -2167255

6 2342667 2322598 3390585

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1 1529640 2044082 4066513

1 3294703 2309539 3920719

-----------------------------------------------------------------------------

(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-9958299 cm-1)

Electronic energy=-21468304255

Zero-point correction= 0521830 (HartreeParticle)

Thermal correction to Energy= 0564762

Thermal correction to Enthalpy= 0565706

Thermal correction to Gibbs Free Energy= 0439119

Sum of electronic and zero-point Energies= -2146308596

Sum of electronic and thermal Energies= -2146265664

Sum of electronic and thermal Enthalpies= -2146264720

Sum of electronic and thermal Free Energies= -2146391306

Cartesian Coordinates

6 -0378530 1615399 -0595021

6 0253096 2199167 -1775320

8 -0120783 1766560 -2904508

45 1185938 -0049740 -0089065

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S29

1 -2226386 0975182 1293394

6 -1259422 3686475 3088061

1 0325155 5031593 2517502

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1 -7806667 -2924754 -1553609

1 -7042527 -1633317 2478203

1 -8111858 -3222475 0894442

-----------------------------------------------------------------------------

TA(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8724055 cm-1)

Electronic energy=-27542413691

Zero-point correction= 0638723 (HartreeParticle)

Thermal correction to Energy= 0693697

Thermal correction to Enthalpy= 0694641

Thermal correction to Gibbs Free Energy= 0536876

Sum of electronic and zero-point Energies= -2753602646

Sum of electronic and thermal Energies= -2753547672

Sum of electronic and thermal Enthalpies= -2753546728

Sum of electronic and thermal Free Energies= -2753704493

Cartesian Coordinates

6 2681524 -1567741 -0030922

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8 3108654 -2339945 -2185152

45 0344510 -1075666 -0209277

S30

8 -0282265 -2830496 0657549

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S31

6 6310082 5437643 -1202229

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6 -8246782 1951351 0576773

8 -8900317 2564828 -0232961

8 -8606715 1802617 1857165

1 -7902706 1282548 2291008

-----------------------------------------------------------------------------

(R)-PPA(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-9881507 cm-1)

Electronic energy=-53694160703

Zero-point correction= 0987729 (HartreeParticle)

Thermal correction to Energy= 1074622

Thermal correction to Enthalpy= 1075566

Thermal correction to Gibbs Free Energy= 0849473

Sum of electronic and zero-point Energies= -5368428341

Sum of electronic and thermal Energies= -5368341448

Sum of electronic and thermal Enthalpies= -5368340504

Sum of electronic and thermal Free Energies= -5368566597

Cartesian Coordinates

7 -5437876 0221282 1404694

6 -6837565 0600838 1396054

8 -6955342 1768972 0756348

6 -5097648 -1236043 1301056

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S32

8 -1065885 -1892083 -1868601

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6 6234671 3898995 1477652

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S33

6 4441371 2468525 -0106498

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S34

9 0494942 -4803809 -0649273

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9 -1031107 4973019 -2794362

9 0806988 5872477 -3525464

9 0621106 3710603 -3454684

-----------------------------------------------------------------------------

((6-7))Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6660393 cm-1)

Electronic energy=-27542415494

Zero-point correction= 0637863 (HartreeParticle)

Thermal correction to Energy= 0691303

Thermal correction to Enthalpy= 0692247

Thermal correction to Gibbs Free Energy= 0545018

Sum of electronic and zero-point Energies= -2753603686

Sum of electronic and thermal Energies= -2753550247

Sum of electronic and thermal Enthalpies= -2753549302

Sum of electronic and thermal Free Energies= -2753696531

Cartesian Coordinates

6 -0708104 1712637 0949264

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8 -0047715 0541744 2997768

45 -1828649 -0145870 -0064221

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6 -1416304 2933651 0436683

S35

6 -2760601 3204335 0767310

6 -0783399 3826502 -0448017

6 -3410110 4331517 0276215

1 -3306060 2508597 1388288

6 -1441839 4952908 -0946466

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1 5626990 -2454454 -1213608

S36

-----------------------------------------------------------------------------

TA((6-7))Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2129487 cm-1)

Electronic energy=-33616543545

Zero-point correction= 0755814 (HartreeParticle)

Thermal correction to Energy= 0821226

Thermal correction to Enthalpy= 0822171

Thermal correction to Gibbs Free Energy= 0644312

Sum of electronic and zero-point Energies= -3360898540

Sum of electronic and thermal Energies= -3360833128

Sum of electronic and thermal Enthalpies= -3360832184

Sum of electronic and thermal Free Energies= -3361010043

Cartesian Coordinates

6 -1875958 -2419691 0366205

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S37

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S38

6 8527503 2749879 -0491443

8 8681918 3937462 -0333674

8 9491815 1929187 -0922660

1 9099955 1036196 -0980541

-----------------------------------------------------------------------------

(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6222485 cm-1)

Electronic energy=-53693945293

Zero-point correction= 0987340 (HartreeParticle)

Thermal correction to Energy= 1074053

Thermal correction to Enthalpy= 1074998

Thermal correction to Gibbs Free Energy= 0852508

Sum of electronic and zero-point Energies= -5368407189

Sum of electronic and thermal Energies= -5368320476

Sum of electronic and thermal Enthalpies= -5368319532

Sum of electronic and thermal Free Energies= -5368542021

Cartesian Coordinates

7 1018033 0172791 0998849

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8 1097402 -0276740 3198041

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S39

6 -0181742 5177152 0455708

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1 -8415569 1166513 -3391652

S40

6 -7904390 -3960079 1575301

6 -7128569 -3041665 0903292

1 -8942659 -3727703 1793456

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9 1298810 -4804036 -3321785

-----------------------------------------------------------------------------

(6-7)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-3995958 cm-1)

Electronic energy=-59768113872

Zero-point correction= 1104522 (HartreeParticle)

Thermal correction to Energy= 1203152

Thermal correction to Enthalpy= 1204096

S41

Thermal correction to Gibbs Free Energy= 0951900

Sum of electronic and zero-point Energies= -5975706865

Sum of electronic and thermal Energies= -5975608235

Sum of electronic and thermal Enthalpies= -5975607291

Sum of electronic and thermal Free Energies= -5975859487

Cartesian Coordinates

7 -0145821 0099970 1177967

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S42

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S43

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-----------------------------------------------------------------------------

7 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-10137031797

Zero-point correction= 0313425 (HartreeParticle)

S44

Thermal correction to Energy= 0333368

Thermal correction to Enthalpy= 0334312

Thermal correction to Gibbs Free Energy= 0260547

Sum of electronic and zero-point Energies= -1013389755

Sum of electronic and thermal Energies= -1013369812

Sum of electronic and thermal Enthalpies= -1013368868

Sum of electronic and thermal Free Energies= -1013442633

Cartesian Coordinates

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-----------------------------------------------------------------------------

7 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-10136928918

Zero-point correction= 0313090 (HartreeParticle)

S45

Thermal correction to Energy= 0333403

Thermal correction to Enthalpy= 0334347

Thermal correction to Gibbs Free Energy= 0259966

Sum of electronic and zero-point Energies= -1013379802

Sum of electronic and thermal Energies= -1013359489

Sum of electronic and thermal Enthalpies= -1013358545

Sum of electronic and thermal Free Energies= -1013432926

Cartesian Coordinates

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-----------------------------------------------------------------------------

(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1104784 cm-1)

Electronic energy=-21467973913

Zero-point correction= 0524914 (HartreeParticle)

S46

Thermal correction to Energy= 0567708

Thermal correction to Enthalpy= 0568653

Thermal correction to Gibbs Free Energy= 0442659

Sum of electronic and zero-point Energies= -2146272477

Sum of electronic and thermal Energies= -2146229683

Sum of electronic and thermal Enthalpies= -2146228739

Sum of electronic and thermal Free Energies= -2146354732

Cartesian Coordinates

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S47

6 -7011567 1141531 -0203627

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1 -0850811 -0325740 -3992535

1 -0590030 -1990499 -3457769

-----------------------------------------------------------------------------

TA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-751127 cm-1)

Electronic energy=-27542177098

Zero-point correction= 0641985 (HartreeParticle)

Thermal correction to Energy= 0696556

Thermal correction to Enthalpy= 0697500

Thermal correction to Gibbs Free Energy= 0541765

Sum of electronic and zero-point Energies= -2753575724

Sum of electronic and thermal Energies= -2753521154

Sum of electronic and thermal Enthalpies= -2753520210

Sum of electronic and thermal Free Energies= -2753675945

Cartesian Coordinates

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S48

8 -2902856 -2982112 -1745042

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S49

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8 7865304 3687903 -1779851

1 7079712 3450462 -2309469

-----------------------------------------------------------------------------

(R)-PPA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-650225 cm-1)

Electronic energy=-53693897274

Zero-point correction= 0990405 (HartreeParticle)

Thermal correction to Energy= 1077338

Thermal correction to Enthalpy= 1078282

Thermal correction to Gibbs Free Energy= 0851532

Sum of electronic and zero-point Energies= -5368399323

Sum of electronic and thermal Energies= -5368312390

Sum of electronic and thermal Enthalpies= -5368311445

Sum of electronic and thermal Free Energies= -5368538195

Cartesian Coordinates

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S50

6 6131831 -1493253 -1120279

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S51

1 -8442776 4204424 -3266530

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9 -3869179 -3630271 -2940916

-----------------------------------------------------------------------------

S52

TA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-499597 cm-1)

Electronic energy=-27542202655

Zero-point correction= 0642154 (HartreeParticle)

Thermal correction to Energy= 0696806

Thermal correction to Enthalpy= 0697750

Thermal correction to Gibbs Free Energy= 0542073

Sum of electronic and zero-point Energies= -2753578111

Sum of electronic and thermal Energies= -2753523460

Sum of electronic and thermal Enthalpies= -2753522515

Sum of electronic and thermal Free Energies= -2753678193

Cartesian Coordinates

6 -1177050 -0444000 3064220

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45 0186497 -0147397 0525506

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S53

1 -5659746 1278551 -0720502

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1 10432522 -1530939 -0839939

1 9912298 -1705649 1583936

-----------------------------------------------------------------------------

(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-708180 cm-1)

Electronic energy=-21468005889

Zero-point correction= 0525340 (HartreeParticle)

Thermal correction to Energy= 0568064

Thermal correction to Enthalpy= 0569008

Thermal correction to Gibbs Free Energy= 0443056

Sum of electronic and zero-point Energies= -2146275249

Sum of electronic and thermal Energies= -2146232525

Sum of electronic and thermal Enthalpies= -2146231580

S54

Sum of electronic and thermal Free Energies= -2146357533

Cartesian Coordinates

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45 -1283975 -0327310 0236679

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1 -3379278 -0058545 4465398

1 -4211653 -1586311 4118199

1 -2453002 -1567491 4483870

6 -2904587 3660559 0602363

1 -3062453 3825965 1673557

1 -1990362 4181857 0312856

1 -3767677 4048147 0059617

6 -2025239 -4513130 -0570831

1 -2189242 -4997652 0397806

1 -2769311 -4891513 -1273365

1 -1014952 -4750851 -0906467

6 -1636030 0215876 -4067329

1 -1439463 1280397 -4235183

S55

1 -0738271 -0343585 -4341776

1 -2479388 -0088330 -4686950

6 4786516 -1300099 -1725548

1 5320588 -1058798 -2648702

1 4214218 -2217293 -1879817

6 5718355 -1397947 -0550788

6 5212092 -1708081 0719790

6 7094374 -1218684 -0720816

6 6080761 -1835468 1801808

1 4139055 -1827279 0848827

6 7963963 -1356270 0363425

1 7488991 -0972903 -1703837

6 7457339 -1664056 1625940

1 5685059 -2072209 2785399

1 9031888 -1218039 0221536

1 8131123 -1768453 2471650

-----------------------------------------------------------------------------

(R)-PPA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-414624 cm-1)

Electronic energy=-53693946481

Zero-point correction= 0990776 (HartreeParticle)

Thermal correction to Energy= 1077595

Thermal correction to Enthalpy= 1078539

Thermal correction to Gibbs Free Energy= 0851928

Sum of electronic and zero-point Energies= -5368403872

Sum of electronic and thermal Energies= -5368317053

Sum of electronic and thermal Enthalpies= -5368316109

Sum of electronic and thermal Free Energies= -5368542720

Cartesian Coordinates

6 -1184741 -2415891 1866165

8 -2361106 -1963161 1692463

45 -2686130 -0604460 0187532

8 -2348374 0956315 1544484

6 -1182318 1342232 1803585

8 -0117327 0881935 1233529

45 -0307979 -0607450 -0235223

8 -0626912 -2070431 -1634805

6 -1804934 -2539905 -1776593

8 -2842914 -2147531 -1156502

8 -2876856 0746410 -1384708

6 -1824966 1207530 -1955601

8 -0640633 0868158 -1674968

8 -0140342 -2051132 1233743

6 -6003579 -0571268 -0966090

6 -5960637 -0480573 0436701

8 -5666706 0578926 1042551

8 -6268642 -1625910 1117916

7 -5644755 0732575 -1583899

1 -5970135 0696521 -2557273

6 -6213895 1993856 -0987310

8 -5534727 2983365 -0932048

8 -7504875 1845197 -0769367

S56

6 -6307928 -1648862 -1883623

6 -7012915 -2810046 -1474334

6 -5933020 -1589274 -3250243

6 -7325799 -3818964 -2375999

1 -7315344 -2897810 -0439432

6 -6269389 -2599877 -4152019

1 -5312575 -0774855 -3621863

6 -6970028 -3726410 -3727027

1 -7871991 -4689275 -2020238

1 -5960755 -2506909 -5190485

1 -7227781 -4516752 -4425476

1 -4611902 0898459 -1601761

6 -6006979 -1598999 2524186

1 -6395559 -2543372 2909279

1 -4931839 -1534240 2717432

1 -6509058 -0758208 3008914

6 -1016114 -3512286 2891084

1 -1007404 -4469451 2358963

1 -0065181 -3404481 3414442

1 -1850071 -3508433 3593577

6 -1970703 -3677276 -2755475

1 -1560232 -4584737 -2303173

1 -3025257 -3826552 -2987889

1 -1398223 -3470903 -3662752

6 -0985744 2406878 2854842

1 -0432939 1980690 3698619

1 -0391960 3234308 2457811

1 -1951997 2772444 3200859

6 -2040557 2214876 -3059837

1 -2354296 1682794 -3965006

1 -2837163 2907344 -2776980

1 -1120629 2755708 -3272842

6 -8180324 2976345 -0130404

1 -8620876 3582596 -0926926

1 -7416424 3568102 0378708

6 -9225038 2453845 0815509

6 -8848456 1639444 1893395

6 -10568809 2801696 0649502

6 -9813139 1183451 2789598

1 -7804511 1356450 2005615

6 -11532336 2351193 1554721

1 -10864423 3427690 -0189134

6 -11154984 1540749 2625294

1 -9518659 0548828 3620635

1 -12573811 2628184 1418952

1 -11902909 1185412 3328539

6 7288713 3007492 0675818

6 6101668 3764257 0514799

6 4934584 3199679 0040684

6 4965762 1821963 -0314577

6 6105972 1038321 -0240630

6 7298951 1621053 0311210

1 6114906 4818493 0777432

6 6758549 -2330648 -2018470

6 5805080 -3130227 -1338442

6 4958115 -2601646 -0386636

6 5086647 -1217748 -0089690

S57

6 6037505 -0391472 -0664296

6 6880177 -0939403 -1692522

1 5739375 -4187213 -1581304

6 8572858 -0717630 -3431421

6 7796980 -0152888 -2443185

1 9260686 -0094765 -3995607

1 7874726 0908296 -2239290

6 8477767 -2098370 -3724604

6 7585632 -2884151 -3033147

1 9099780 -2530629 -4502530

1 7489121 -3942364 -3260675

6 9601357 1470980 1095250

6 8483107 0872901 0557293

1 10491613 0876917 1279337

1 8497963 -0185220 0325820

6 9600566 2848741 1416978

6 8464880 3597179 1213896

1 10491632 3307547 1834605

1 8444139 4652154 1473843

8 4184129 -0666855 0828423

8 3777344 1250287 -0770697

15 2974172 0204442 0183752

8 1985896 -0550111 -0635456

8 2443333 0981113 1440578

1 1432604 1030733 1467106

6 3950932 -3448520 0308961

6 2987785 -4154360 -0424952

6 3967872 -3574007 1703163

6 2075109 -4981636 0227631

6 3059191 -4413846 2347632

6 2115548 -5129437 1614189

6 3690388 4005394 -0077350

6 3244829 4766234 1011248

6 2954800 4043510 -1271081

6 2091661 5546258 0908216

6 1811209 4834826 -1370422

6 1369527 5590074 -0283259

1 3789554 4734109 1948250

1 3272546 3452695 -2121621

1 0475030 6196396 -0362284

1 2936723 -4037301 -1500888

1 4700703 -3028892 2286826

1 1420047 -5791184 2117491

6 3057303 -4500327 3850188

6 1011585 -5723308 -0536673

9 1093046 -5523912 -1866353

9 2622705 -5702501 4284767

9 4284976 -4294372 4370604

9 2238857 -3566220 4398495

9 1085388 -7056218 -0318562

9 -0233153 -5341814 -0148444

6 1575903 6279767 2117371

6 1078540 4927298 -2683089

9 2573229 6640796 2951638

9 0897815 7395322 1778781

9 0724049 5505188 2836555

9 -0241757 5157826 -2503174

S58

9 1553626 5935396 -3448141

9 1196745 3792373 -3407529

-----------------------------------------------------------------------------

(6-9)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-396658 cm-1)

Electronic energy=-21467888104

Zero-point correction= 0524352 (HartreeParticle)

Thermal correction to Energy= 0567526

Thermal correction to Enthalpy= 0568470

Thermal correction to Gibbs Free Energy= 0439649

Sum of electronic and zero-point Energies= -2146264459

Sum of electronic and thermal Energies= -2146221285

Sum of electronic and thermal Enthalpies= -2146220341

Sum of electronic and thermal Free Energies= -2146349162

Cartesian Coordinates

7 2353784 1083206 1383783

6 2647493 -0111798 0517335

8 3967323 -0215556 0419764

6 1155876 1905196 1080622

6 0340066 2089210 2240603

8 0769539 1233852 3283588

6 -0069707 1192834 4440328

8 1797679 -0816787 0068035

8 -0596891 2852201 2412593

8 -1820515 1504932 -0821240

6 -2950316 1585057 -1397170

8 -3798552 0641815 -1515699

45 -3350035 -1184403 -0666960

8 -2803143 -2973002 0213878

6 -1653100 -3066502 0751135

8 -0780985 -2145309 0828208

45 -1228432 -0279965 0017461

8 -2123329 0224115 1814863

6 -3371969 0029745 1962198

8 -4147727 -0527792 1121944

8 -0483217 -0863078 -1831139

6 -1251969 -1467285 -2642722

8 -2470964 -1774038 -2438573

1 2138091 0735749 2344219

1 0497391 0664451 5209072

1 -0992286 0655586 4209959

1 -0311894 2205296 4770233

6 1312602 2852647 -0010683

6 0358709 3876259 -0235964

6 2429315 2812184 -0877116

6 0531005 4797557 -1260946

1 -0503009 3929357 0415308

6 2587562 3741030 -1908166

1 3199105 2051878 -0767291

6 1643111 4743422 -2110167

1 -0214748 5577064 -1397738

1 3461244 3674622 -2551727

S59

1 1766167 5467241 -2910260

1 3223013 1636839 1425351

6 4451080 -1353450 -0387183

1 3976322 -2256115 0003146

1 4104206 -1189630 -1410111

6 5945718 -1394589 -0281521

6 6562641 -2160835 0715570

6 6740397 -0656856 -1168301

6 7952560 -2188515 0826390

1 5951598 -2740223 1403180

6 8130351 -0682606 -1058300

1 6268106 -0063763 -1947250

6 8737420 -1448401 -0060404

1 8422240 -2789105 1599585

1 8738787 -0110191 -1751977

1 9820007 -1472158 0022788

6 -3980831 0491147 3267619

1 -3751001 -0240720 4049691

1 -3540671 1448096 3555464

1 -5064047 0574780 3174330

6 -1280471 -4417792 1322876

1 -0538250 -4305506 2114537

1 -2169892 -4927968 1696334

1 -0846964 -5030431 0524906

6 -3331874 2930982 -1969502

1 -3946558 3463028 -1235399

1 -2436979 3521347 -2168995

1 -3925375 2799851 -2876212

6 -0674385 -1830565 -3993261

1 -0808807 -0981733 -4672425

1 0394760 -2030831 -3906214

1 -1197466 -2691985 -4410945

-----------------------------------------------------------------------------

TA(6-9)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-281289 cm-1)

Electronic energy=-27542078531

Zero-point correction= 0641462 (HartreeParticle)

Thermal correction to Energy= 0696368

Thermal correction to Enthalpy= 0697312

Thermal correction to Gibbs Free Energy= 0539490

Sum of electronic and zero-point Energies= -2753566391

Sum of electronic and thermal Energies= -2753511485

Sum of electronic and thermal Enthalpies= -2753510541

Sum of electronic and thermal Free Energies= -2753668363

Cartesian Coordinates

7 -4212677 1153826 -0796777

6 -3952257 -0302524 -1058037

8 -5073285 -0967565 -0808074

6 -3250379 1922675 0049256

6 -2752378 3070421 -0644461

8 -3086478 3007795 -2016714

6 -2503665 4028250 -2832716

S60

8 -2906491 -0709758 -1463331

8 -2125974 4022928 -0207025

8 -0078118 1642316 1418537

6 1023898 1676476 2046772

8 2124585 1160504 1659959

45 2165762 0207096 -0155446

8 2097306 -0750579 -2014157

6 0979182 -0801352 -2652947

8 -0100304 -0302314 -2251140

45 -0191470 0699968 -0398293

8 0362163 2445208 -1366999

6 1595410 2729551 -1477919

8 2570730 2012509 -1082712

8 -0577227 -1095582 0573872

6 0396846 -1819062 0947011

8 1633514 -1570481 0766817

1 -4129861 1645902 -1712083

1 -2908464 3879389 -3835357

1 -1416782 3921358 -2838172

1 -2767003 5020212 -2457677

6 -3488488 1837873 1483704

6 -2905338 2768418 2379973

6 -4330549 0849403 2043258

6 -3167601 2707137 3742835

1 -2257668 3534409 1976594

6 -4582630 0796893 3416389

1 -4797981 0093048 1419785

6 -4006845 1723622 4280459

1 -2713812 3446635 4398543

1 -5238202 0021038 3804266

1 -4203319 1683980 5347760

1 -5179836 1231707 -0449005

6 -4995780 -2429560 -0994738

1 -4848867 -2612764 -2061877

1 -4112706 -2776098 -0453791

6 -6268055 -3029689 -0477250

6 -7345453 -3265110 -1340112

6 -6396532 -3345433 0881840

6 -8535027 -3806615 -0852796

1 -7250701 -3026394 -2396498

6 -7585783 -3884518 1370800

1 -5562020 -3169149 1555794

6 -8656161 -4115525 0503493

1 -9364070 -3989413 -1529848

1 -7676088 -4128230 2425045

1 -9581084 -4539352 0883424

6 1933078 4036752 -2160996

1 1763733 3933632 -3238133

1 1270171 4822082 -1790957

1 2976455 4301775 -1988713

6 0998646 -1515101 -3985236

1 1354916 -2540486 -3848487

1 0001941 -1524149 -4425197

1 1697259 -1011134 -4660147

6 1038311 2419627 3362192

1 1287577 3468693 3169447

1 0049486 2379907 3821141

S61

1 1796917 2002457 4026329

6 0062911 -3086355 1704359

1 -0045909 -2841593 2766418

1 -0884511 -3498555 1352701

1 0865313 -3817829 1599350

6 6993234 -1025860 0867445

1 7105047 0057776 0718468

8 6186033 -1310556 1993486

1 5319856 -0899149 1844961

6 6454453 -1622686 -0437367

1 7125742 -1302254 -1247416

8 6420127 -3034513 -0313129

1 6205329 -3402692 -1180399

6 5042449 -1118364 -0740954

8 4430983 -0367569 0022007

8 4566286 -1606513 -1867947

1 3615493 -1324416 -2020130

6 8400715 -1586663 1128346

8 9293220 -1469439 0322862

8 8549484 -2187815 2314434

1 7679542 -2159650 2757952

-----------------------------------------------------------------------------

Type-I Transition State

re-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6363890 cm-1)

Electronic energy=-42362605561

Zero-point correction= 0774875 (HartreeParticle)

Thermal correction to Energy= 0838538

Thermal correction to Enthalpy= 0839482

Thermal correction to Gibbs Free Energy= 0665082

Sum of electronic and zero-point Energies= -4235485681

Sum of electronic and thermal Energies= -4235422018

Sum of electronic and thermal Enthalpies= -4235421074

Sum of electronic and thermal Free Energies= -4235595474

Cartesian Coordinates

6 -1112381 -2556490 0520175

6 -0110152 -3311269 -0151299

8 0450366 -2955932 -1276316

8 0335645 -4425371 0386380

6 1367086 -5175573 -0286881

1 1759476 -5854922 0468164

1 0921365 -5734975 -1112456

1 2150180 -4523080 -0670627

7 -2020010 -1940843 -0412409

6 -2762691 -2679345 -1302341

8 -2568164 -3849029 -1582191

8 -3718408 -1886137 -1850476

1 -2395580 -1032603 -0180767

6 -1679715 -3059405 1816833

6 -0830362 -3401226 2885144

6 -3065367 -3125220 2025939

6 -1351299 -3824297 4105237

S62

1 0245963 -3341537 2757934

6 -3585064 -3540758 3252981

1 -3745980 -2842236 1230796

6 -2733281 -3897302 4297599

1 -0673854 -4087923 4912975

1 -4662368 -3585832 3387247

1 -3138574 -4220207 5252286

6 -4637182 -2534397 -2765600

1 -4932749 -1740462 -3455074

1 -4097907 -3311739 -3310080

6 -5835344 -3099953 -2042910

6 -6935538 -2283033 -1751270

6 -5853181 -4439877 -1633032

6 -8040288 -2796881 -1072281

1 -6921632 -1239047 -2053558

6 -6958583 -4955264 -0954570

1 -4989842 -5065981 -1836280

6 -8054430 -4136031 -0675522

1 -8889268 -2154935 -0854599

1 -6963695 -5996076 -0643364

1 -8915844 -4538678 -0149925

1 -0432530 -1227376 0901288

6 5056046 2599913 -1660025

6 5173792 1214505 -1388106

6 4240351 0533582 -0631106

6 3160944 1291310 -0092793

6 3038331 2661194 -0233812

6 3972010 3344350 -1090139

1 6028065 0678202 -1791377

6 1163468 5244749 1911577

6 -0167128 4913424 1560036

6 -0468975 3812369 0783607

6 0614455 3022630 0297576

6 1942735 3384217 0477098

6 2240901 4472508 1371630

1 -0976922 5528178 1942760

6 3803897 5839852 2648006

6 3564303 4797176 1780023

1 4822636 6060039 2953178

1 4393123 4203591 1413917

6 2737980 6621050 3152967

6 1444520 6323918 2792658

1 2943184 7443040 3832033

1 0613180 6902959 3185760

6 4763984 5324696 -2268037

6 3849363 4717986 -1435095

1 4642932 6372960 -2524607

1 3015674 5289539 -1046003

6 5854805 4596364 -2797783

6 5993285 3260981 -2499844

1 6571235 5090167 -3447226

1 6815818 2684198 -2914241

8 0287816 1917670 -0484130

8 2180378 0616226 0631639

15 0741076 0400194 -0109354

8 -0148375 -0143694 1044672

8 0791820 -0405992 -1365594

S63

1 0397264 -1958129 -1427591

6 -1888315 3558584 0406122

6 -2547417 2348540 0680574

6 -2608666 4593946 -0200386

6 -3894575 2200483 0354785

6 -3957335 4433148 -0530613

6 -4607993 3236900 -0255182

6 4381664 -0924402 -0384079

6 4778230 -1776788 -1425136

6 4163208 -1478838 0887731

6 4978109 -3137597 -1194098

6 4357452 -2841324 1108673

6 4779328 -3678333 0075436

1 4916446 -1380073 -2424203

1 3847466 -0847520 1708049

1 4949978 -4733527 0256833

1 -2012307 1536199 1158936

1 -2109836 5530742 -0426004

1 -5653831 3111050 -0508896

6 -4675946 5566766 -1214201

6 -4643195 0935891 0683438

9 -5582483 1147002 1629354

9 -6001107 5339369 -1321372

9 -4513774 6728324 -0540391

9 -4197847 5772223 -2461576

9 -5280650 0442366 -0399485

9 -3820240 -0035250 1149404

6 5322661 -4064596 -2329759

6 4042237 -3446673 2450975

9 5820647 -3405819 -3395171

9 6232097 -4991169 -1956576

9 4226558 -4740320 -2750617

9 4928409 -4408002 2786754

9 4029924 -2532062 3438175

9 2817306 -4037763 2437554

-----------------------------------------------------------------------------

Type-II Transition State

re-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5441217 cm-1)

Electronic energy=-53694129696

Zero-point correction= 0987370 (HartreeParticle)

Thermal correction to Energy= 1074321

Thermal correction to Enthalpy= 1075265

Thermal correction to Gibbs Free Energy= 0849411

Sum of electronic and zero-point Energies= -5368425600

Sum of electronic and thermal Energies= -5368338649

Sum of electronic and thermal Enthalpies= -5368337704

Sum of electronic and thermal Free Energies= -5368563558

Cartesian Coordinates

6 -0355791 0318420 1438342

6 -0832071 -0943949 0985474

8 -0594165 -1427378 -0206111

S64

8 -1518145 -1714367 1793716

6 -2034398 -2967776 1294376

1 -2394918 -3491351 2178285

1 -2849080 -2758017 0600954

1 -1253804 -3540359 0796518

7 -0374686 1294763 0379047

6 -1512675 1648553 -0289738

8 -2595432 1093462 -0134730

8 -1250434 2654009 -1142759

1 0401361 1934525 0284464

6 -0677684 0782684 2828009

6 -0409257 -0044900 3934036

6 -1176458 2071070 3071217

6 -0664175 0391113 5231664

1 -0003255 -1039421 3776202

6 -1421982 2509031 4373656

1 -1365425 2743338 2242112

6 -1172914 1672023 5460658

1 -0453035 -0269260 6068464

1 -1810452 3511034 4533891

1 -1363760 2014242 6473770

6 -2373436 3331542 -1780923

1 -2012896 3548623 -2788966

1 -3221417 2649517 -1841159

6 -2701699 4599597 -1033300

6 -1959906 5765343 -1266737

6 -3718828 4616975 -0068818

6 -2228394 6933002 -0553432

1 -1166017 5754442 -2009609

6 -3986525 5787514 0644978

1 -4297727 3717380 0121602

6 -3244649 6945460 0404863

1 -1647673 7831019 -0744335

1 -4776878 5793965 1390716

1 -3456881 7854568 0960732

45 -6920147 -0775828 -0802326

8 -6694240 -1663841 1050634

6 -5621751 -1453907 1701478

8 -4625412 -0768253 1304972

45 -4729692 0184530 -0526383

8 -4980124 1085033 -2384398

6 -6066490 0889214 -3021845

8 -7041439 0172548 -2634646

8 -6028735 -2396133 -1723567

6 -4765448 -2404266 -1863777

8 -3958755 -1509982 -1444133

8 -7714844 0894367 0117391

6 -6925725 1814197 0497604

8 -5657487 1813021 0370506

6 -6210506 1595870 -4351564

1 -6427068 2654035 -4170572

1 -5272396 1538238 -4907897

1 -7026317 1160486 -4928956

6 -7536946 3026206 1164990

1 -7125488 3129598 2173263

1 -7265160 3925627 0604673

1 -8621609 2931890 1213586

S65

6 -4158247 -3568756 -2614205

1 -3832424 -3219178 -3599465

1 -3275167 -3944274 -2093053

1 -4892528 -4364376 -2742150

6 -5529972 -2066231 3081616

1 -4521264 -1962150 3481536

1 -6234486 -1552845 3743631

1 -5826001 -3117573 3041393

1 1189693 0153195 1460855

6 5823348 -3813149 -2295614

6 4650694 -4376866 -1734609

6 3912662 -3722089 -0768160

6 4393207 -2456521 -0325909

6 5581966 -1895931 -0754231

6 6303736 -2552338 -1811955

1 4330546 -5356744 -2077405

6 7856940 0701176 0939716

6 7052558 1853930 0772873

6 5768767 1787907 0268378

6 5274761 0510405 -0128644

6 6067361 -0628904 -0132622

6 7364821 -0564418 0487282

1 7448603 2816464 1083944

6 9403098 -1608511 1321125

6 8172627 -1713758 0710590

1 9995958 -2502514 1490506

1 7804980 -2687218 0409475

6 9899054 -0350781 1737990

6 9137007 0778832 1552517

1 10872869 -0283313 2213442

1 9496528 1749685 1882839

6 8100681 -2650688 -3454169

6 7450964 -1989595 -2434809

1 8969291 -2195550 -3920754

1 7808657 -1020186 -2110028

6 7645259 -3912011 -3904497

6 6527868 -4477478 -3336104

1 8171806 -4423682 -4704387

1 6156800 -5438105 -3683115

8 3977307 0459898 -0634087

8 3629374 -1749129 0602138

15 2809066 -0456734 0031733

8 2301520 0224935 1336142

8 1783491 -0766552 -1008452

1 0220890 -1010853 -0627235

6 5002564 3051097 0071964

6 3740744 3275188 0643859

6 5597122 4079147 -0671278

6 3106033 4505960 0471632

6 4950615 5304596 -0845196

6 3701284 5525561 -0274442

6 2688608 -4341941 -0199857

6 1761796 -4974964 -1042676

6 2451107 -4349717 1182913

6 0647795 -5622550 -0511883

6 1331709 -4996460 1706178

6 0431678 -5650747 0866620

S66

1 1900118 -4943220 -2116947

1 3142690 -3857677 1854920

1 -0430023 -6163932 1278826

1 3265528 2497491 1231116

1 6569714 3917455 -1123715

1 3197612 6475555 -0406050

6 5595615 6361289 -1703392

6 1793824 4791794 1153012

9 1971462 5451110 2316861

9 5076882 7585429 -1472599

9 6927621 6432696 -1483161

9 5430943 6098193 -3018948

9 0986503 5552678 0385634

9 1121409 3651057 1447435

6 -0377913 -6266626 -1406313

6 1038433 -4914859 3181274

9 -0071737 -6149737 -2711791

9 -0520892 -7581461 -1133813

9 -1599230 -5700882 -1221436

9 0420321 -6026545 3632704

9 2153807 -4734878 3914243

9 0211185 -3871184 3452052

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-(7-11)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5403495 cm-1)

Electronic energy=-59768300125

Zero-point correction= 1104016 (HartreeParticle)

Thermal correction to Energy= 1203034

Thermal correction to Enthalpy= 1203978

Thermal correction to Gibbs Free Energy= 0946173

Sum of electronic and zero-point Energies= -5975725997

Sum of electronic and thermal Energies= -5975626978

Sum of electronic and thermal Enthalpies= -5975626034

Sum of electronic and thermal Free Energies= -5975883839

Cartesian Coordinates

6 0941061 0531714 1709750

6 0253944 -0662902 1355409

8 0294973 -1205403 0167038

8 -0442311 -1308976 2259623

6 -1154963 -2503633 1871271

1 -1486880 -2945597 2809449

1 -2003375 -2219440 1248327

1 -0502850 -3187637 1330758

7 0937249 1481055 0626143

6 -0209489 1972972 0067885

8 -1335387 1561728 0324246

8 0096225 2945073 -0814632

1 1770478 2024416 0449287

6 0833944 1064904 3108272

6 1124199 0237282 4208698

6 0519435 2409364 3356335

S67

6 1067157 0731131 5509414

1 1390028 -0802572 4044728

6 0471907 2904030 4660775

1 0319245 3080545 2529010

6 0739911 2068873 5744567

1 1290682 0070023 6342381

1 0222842 3948816 4824883

1 0703360 2455159 6759148

6 -0990190 3777527 -1312083

1 -0675867 4039344 -2324979

1 -1904362 3186315 -1359864

6 -1144016 5007982 -0452747

6 -0296184 6107711 -0641235

6 -2104571 5050887 0567595

6 -0407661 7237441 0168449

1 0457731 6074512 -1423757

6 -2214765 6183428 1378025

1 -2760800 4199772 0726079

6 -1370425 7277397 1179872

1 0254202 8084445 0011682

1 -2961350 6209437 2167197

1 -1460203 8157361 1810831

45 -5892425 0051179 -0411601

8 -5808644 -0835664 1440812

6 -4734836 -0740361 2118005

8 -3661894 -0166473 1747618

45 -3609775 0780872 -0080094

8 -3730669 1695834 -1971748

6 -4790625 1619936 -2648048

8 -5855319 1005843 -2271985

8 -5150383 -1657887 -1307555

6 -3889545 -1804013 -1405071

8 -3006181 -0996202 -0971721

8 -6521120 1811764 0481627

6 -5644583 2639001 0887908

8 -4383166 2500567 0790172

6 -4839288 2295206 -3998375

1 -5610266 3071858 -3988842

1 -3873784 2738615 -4239504

1 -5115946 1565426 -4764784

6 -6141005 3896238 1567202

1 -5939323 3822220 2640812

1 -5595792 4763678 1187301

1 -7212749 4020342 1411478

6 -3390222 -3045286 -2111503

1 -2849085 -2747213 -3014839

1 -2684627 -3585155 -1475429

1 -4223261 -3694955 -2380102

6 -4748116 -1364583 3495432

1 -3758342 -1316152 3949276

1 -5463546 -0825301 4123760

1 -5090232 -2400697 3427281

1 2447814 0168480 1565600

6 6090495 -4476068 -2490086

6 4937723 -4866563 -1764862

6 4406204 -4085425 -0757522

6 5084218 -2872608 -0445382

S68

6 6268092 -2480503 -1042215

6 6770434 -3263859 -2140095

1 4464230 -5812285 -2013018

6 9030606 -0120992 0220044

6 8351213 1114739 0096764

6 7013666 1187316 -0237916

6 6327523 -0032842 -0507932

6 6973950 -1260231 -0552090

6 8339218 -1332578 -0100751

1 8893518 2032296 0306788

6 10331926 -2586882 0529120

6 9029230 -2563084 0081700

1 10832679 -3539983 0671409

1 8514406 -3494685 -0119374

6 11021790 -1384841 0813285

6 10379572 -0178072 0663736

1 12050131 -1419461 1159980

1 10889781 0753125 0895045

6 8325532 -3651629 -3975143

6 7888228 -2872458 -2926349

1 9176174 -3326361 -4566692

1 8392854 -1940575 -2702386

6 7675418 -4866932 -4293766

6 6579186 -5266303 -3565730

1 8036206 -5473792 -5118636

1 6059404 -6188791 -3810162

8 4980492 0061254 -0850518

8 4530604 -2040860 0527532

15 3802191 -0681037 -0009523

8 3536724 0102846 1309133

8 2632196 -0902965 -0910083

1 1106588 -0915229 -0354923

6 6378404 2526572 -0394897

6 5252619 2927197 0339621

6 6971990 3443683 -1272983

6 4751356 4222453 0196118

6 6457017 4732602 -1418243

6 5344484 5130824 -0682321

6 3192492 -4521743 -0021195

6 2103260 -5065424 -0719372

6 3118307 -4440253 1377678

6 0986057 -5539125 -0033862

6 1994653 -4911636 2056139

6 0928613 -5478317 1359056

1 2118681 -5096704 -1802390

1 3938886 -4013859 1940505

1 0061944 -5853036 1892183

1 4779289 2236566 1028813

1 7839461 3145661 -1851503

1 4945106 6132382 -0788722

6 7070641 5671811 -2423667

6 3604112 4694493 1049987

9 4038090 5331144 2157617

9 6886379 6964405 -2080228

9 8400236 5467187 -2550917

9 6527355 5505968 -3650296

9 2806344 5556009 0384599

S69

9 2830886 3662278 1469475

6 -0197373 -6103044 -0774265

6 1882540 -4726718 3546700

9 -0079378 -5975720 -2109178

9 -0378258 -7412913 -0502192

9 -1343032 -5471703 -0404352

9 1202873 -5737384 4128318

9 3086657 -4640427 4142987

9 1208321 -3583848 3841025

6 -10746211 -1573071 -0814418

1 -10216191 -2533763 -0890190

8 -10574023 -0987089 0460769

1 -9627183 -0803679 0571780

6 -10268632 -0683241 -1967736

1 -10414031 -1246068 -2900235

8 -11023292 0518781 -1956698

1 -10857620 0982279 -2788210

6 -8787560 -0326093 -1830539

8 -8128369 -0604404 -0827274

8 -8334146 0341849 -2872634

1 -7387177 0634908 -2737192

6 -12241701 -1871553 -1010214

8 -12658348 -2408191 -2009134

8 -13022163 -1502411 0011441

1 -12442376 -1077343 0672958

-----------------------------------------------------------------------------

Type-I Transition State

si-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6588400 cm-1)

Electronic energy=-42362683105

Zero-point correction= 0774863 (HartreeParticle)

Thermal correction to Energy= 0838235

Thermal correction to Enthalpy= 0839180

Thermal correction to Gibbs Free Energy= 0668384

Sum of electronic and zero-point Energies= -4235493448

Sum of electronic and thermal Energies= -4235430075

Sum of electronic and thermal Enthalpies= -4235429131

Sum of electronic and thermal Free Energies= -4235599926

Cartesian Coordinates

6 -0434311 -2801149 -0012093

6 0050421 -3021866 1306982

8 -0076244 -2178786 2294920

8 0750742 -4104814 1567921

6 1359680 -4238817 2870907

1 1890257 -5189189 2831183

1 0588826 -4263141 3642951

1 2050262 -3417245 3065050

7 -1711280 -2136305 -0017020

6 -2771090 -2603603 0720967

8 -2701078 -3469845 1573840

8 -3904699 -1930814 0380687

S70

1 -1927653 -1474862 -0750981

6 -0182289 -3816986 -1087164

6 1125203 -4249788 -1370913

6 -1225384 -4294920 -1893665

6 1374975 -5151634 -2401548

1 1957318 -3877913 -0782741

6 -0973953 -5193201 -2932257

1 -2240308 -3956270 -1713489

6 0325106 -5630478 -3189495

1 2396690 -5465968 -2593615

1 -1800060 -5550956 -3540868

1 0519871 -6327959 -3999106

6 -5058845 -2171162 1220083

1 -5076408 -1400340 1996101

1 -4931238 -3144550 1701481

6 -6314611 -2117147 0387162

6 -7401737 -1340375 0805640

6 -6430542 -2870243 -0789019

6 -8589398 -1325409 0069151

1 -7315076 -0737720 1705668

6 -7611899 -2850029 -1527830

1 -5587269 -3465177 -1127141

6 -8696907 -2080256 -1098670

1 -9424636 -0718055 0406086

1 -7687967 -3435858 -2439518

1 -9617568 -2066668 -1674961

1 -0298086 -1236952 1991105

6 4578886 2922488 -2115232

6 4926356 1697731 -1493575

6 4127239 1116604 -0529974

6 2941799 1806559 -0149712

6 2571454 3034792 -0673651

6 3379037 3600960 -1721165

1 5847004 1203856 -1791960

6 0042384 5591932 0732935

6 -1149063 4844097 0563345

6 -1139400 3545539 0092960

6 0123918 2987572 -0258959

6 1316739 3689719 -0196966

6 1300741 5012977 0363998

1 -2095944 5312207 0817245

6 2419515 7025087 1161873

6 2482718 5763253 0612591

1 3336650 7575397 1350142

1 3445780 5327019 0375826

6 1173163 7609195 1489472

6 0011397 6903395 1280650

1 1138644 8607263 1915674

1 -0951366 7332791 1544637

6 3821052 5286640 -3425543

6 3019817 4784305 -2423816

1 3520948 6188556 -3950806

1 2095674 5289582 -2171583

6 5025953 4636920 -3782625

6 5391405 3476631 -3141512

1 5650351 5048327 -4569897

1 6303802 2955491 -3418875

S71

8 0150713 1667372 -0706841

8 2124657 1202514 0804437

15 0720674 0528681 0313969

8 -0143390 0269705 1506297

8 1028759 -0669806 -0619324

1 0475982 -1625427 -0358103

6 -2396787 2763514 -0029543

6 -3360688 2812298 0989896

6 -2662186 1977022 -1158413

6 -4552272 2097835 0876380

6 -3848203 1248147 -1254292

6 -4805403 1305580 -0245438

6 4494451 -0192701 0071866

6 4817429 -1276583 -0758343

6 4562421 -0366497 1460067

6 5207787 -2497863 -0211186

6 4961301 -1590614 2001375

6 5287503 -2662652 1172895

1 4748998 -1167503 -1834494

1 4319049 0457706 2120358

1 5608931 -3606539 1597077

1 -3170480 3395535 1883525

1 -1939880 1927010 -1964008

1 -5722261 0734981 -0327307

6 -4047308 0369127 -2459558

6 -5557194 2112896 1997255

9 -5395044 3172002 2816312

9 -5259825 -0207280 -2488914

9 -3889860 1060176 -3610259

9 -3121702 -0631117 -2491257

9 -6824612 2144873 1530526

9 -5461518 0998990 2770743

6 5496204 -3678023 -1101401

6 4999125 -1752000 3498108

9 6585537 -4358694 -0684301

9 4464888 -4560598 -1097171

9 5704202 -3314128 -2381934

9 5473318 -0647616 4109522

9 3757119 -1970868 4003249

9 5766398 -2794700 3876977

-----------------------------------------------------------------------------

Type-II Transition State

si-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8184678 cm-1)

Electronic energy=-53694239778

Zero-point correction= 0986380 (HartreeParticle)

Thermal correction to Energy= 1073214

Thermal correction to Enthalpy= 1074158

Thermal correction to Gibbs Free Energy= 0848629

Sum of electronic and zero-point Energies= -5368437597

Sum of electronic and thermal Energies= -5368350764

Sum of electronic and thermal Enthalpies= -5368349820

Sum of electronic and thermal Free Energies= -5368575349

S72

Cartesian Coordinates

6 0422964 -1892522 -0361486

6 0860989 -2428578 0883576

8 1094294 -1721273 1952701

8 1124200 -3713658 0970303

6 1713781 -4223319 2189351

1 2028650 -5236964 1946548

1 0961533 -4232442 2980685

1 2564654 -3615846 2495391

7 -0511667 -0799456 -0210417

6 -1677225 -0831932 0496866

8 -2485808 0104325 0473836

8 -1802796 -1936466 1240381

1 -0468251 -0026227 -0863090

6 0192115 -2816544 -1526050

6 1250952 -3582680 -2041800

6 -1056739 -2893178 -2161628

6 1062716 -4419264 -3139630

1 2234051 -3521646 -1585174

6 -1241257 -3725816 -3266977

1 -1892585 -2303285 -1800569

6 -0186727 -4495043 -3759073

1 1900022 -4997630 -3517665

1 -2216678 -3769266 -3744180

1 -0332778 -5139141 -4621531

6 -2937663 -2012112 2152102

1 -3797635 -2368682 1585216

1 -3159897 -1002237 2503818

6 -2579590 -2946500 3277106

6 -1504733 -2660712 4131896

6 -3335939 -4100935 3504043

6 -1194797 -3515925 5188754

1 -0905114 -1772097 3959028

6 -3033402 -4954561 4567915

1 -4167261 -4332654 2842953

6 -1961038 -4664654 5411158

1 -0362684 -3281143 5846813

1 -3631856 -5846003 4732678

1 -1722861 -5326841 6238722

1 1289782 -0729982 1752311

45 -6928700 0133498 -1164456

8 -6123874 0463810 -3038208

6 -4858888 0487108 -3166892

8 -4007638 0338391 -2231277

45 -4682142 0101461 -0293302

8 -5507488 -0158214 1596680

6 -6773817 -0239723 1710877

8 -7616921 -0187771 0761575

8 -6763993 -1909023 -1464271

6 -5699136 -2502817 -1115369

8 -4673470 -1956356 -0586915

8 -6973161 2168793 -0823295

6 -5930290 2737653 -0373921

8 -4832710 2159893 -0075935

6 -7323240 -0381631 3113259

1 -7430458 0617100 3550143

S73

1 -6631106 -0949902 3737153

1 -8304947 -0856535 3090745

6 -5980507 4238811 -0200691

1 -5282729 4554996 0575322

1 -6997294 4555150 0037449

1 -5689888 4711503 -1145451

6 -5646790 -4001904 -1312898

1 -4614774 -4336502 -1428939

1 -6246645 -4287602 -2178430

1 -6072783 -4490572 -0429642

6 -4299169 0722879 -4551162

1 -3717244 1648233 -4540890

1 -5101391 0790767 -5285746

1 -3615718 -0089909 -4811853

6 7514458 1625596 -1838750

6 7292501 0265008 -1514166

6 6268938 -0128949 -0675588

6 5451753 0888866 -0106195

6 5648420 2242236 -0335260

6 6674466 2634979 -1264185

1 7946742 -0487129 -1946315

6 4308440 5253760 1681704

6 2925421 5110101 1405362

6 2432963 4054091 0664921

6 3380007 3123290 0149028

6 4749224 3241241 0316194

6 5242091 4305411 1147701

1 2235918 5851807 1798812

6 7037629 5467898 2314677

6 6611713 4437243 1505870

1 8087885 5543246 2580605

1 7325564 3706926 1143956

6 6120102 6425069 2808196

6 4784450 6315204 2498825

1 6471052 7235834 3439469

1 4066491 7033038 2886383

6 7862840 4310960 -2575885

6 6869974 3981256 -1679723

1 7986990 5345559 -2881769

1 6219475 4755361 -1291809

6 8717465 3316808 -3107830

6 8540812 2001614 -2747660

1 9499802 3593227 -3808144

1 9175932 1223913 -3163345

8 2891599 2025196 -0566275

8 4414792 0483690 0732770

15 2868646 0604337 0222952

8 1965198 0576713 1419436

8 2595691 -0446287 -0880940

1 1694549 -1127567 -0674366

6 0977277 3867913 0435907

6 0066058 4014343 1492631

6 0482359 3527568 -0828754

6 -1296221 3798753 1289538

6 -0880340 3296631 -1018645

6 -1782872 3416715 0036527

6 6027011 -1571630 -0408160

S74

6 5959096 -2472794 -1481722

6 5887451 -2069543 0894338

6 5764760 -3834473 -1256106

6 5698689 -3436128 1112695

6 5637898 -4327459 0043148

1 6037549 -2103744 -2497864

1 5921620 -1390749 1738356

1 5487807 -5385949 0218166

1 0425264 4265596 2483702

1 1159995 3429997 -1667698

1 -2835101 3192228 -0103657

6 -1339168 2825064 -2371626

6 -2270634 3934904 2431237

9 -1678692 4405843 3551907

9 -2648351 3060256 -2587320

9 -0651616 3421880 -3372094

9 -1138633 1487539 -2518857

9 -3272377 4797627 2121529

9 -2850892 2760889 2745566

6 5606441 -4784144 -2413856

6 5607192 -3948603 2525646

9 6201811 -5970911 -2168618

9 4297598 -5048153 -2652611

9 6127594 -4289907 -3554311

9 6820485 -4045653 3107211

9 4864843 -3123412 3303954

9 5035507 -5172859 2582618

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-(7-11)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8287415 cm-1)

Electronic energy=-59768407997

Zero-point correction= 1103360 (HartreeParticle)

Thermal correction to Energy= 1202033

Thermal correction to Enthalpy= 1202977

Thermal correction to Gibbs Free Energy= 0947894

Sum of electronic and zero-point Energies= -5975737440

Sum of electronic and thermal Energies= -5975638767

Sum of electronic and thermal Enthalpies= -5975637823

Sum of electronic and thermal Free Energies= -5975892906

Cartesian Coordinates

6 1394596 -1868329 -0236137

6 1966167 -2475524 0919393

8 2395566 -1824295 1962179

8 2146769 -3777404 0934804

6 2857183 -4369340 2046764

1 2930054 -5426401 1794728

1 2284892 -4234006 2966190

1 3847897 -3927488 2155807

7 0549792 -0738281 0079772

6 -0508849 -0742717 0942258

8 -1286101 0210719 1043578

S75

8 -0564070 -1855525 1688056

1 0528231 0045029 -0561626

6 0963905 -2727070 -1392241

6 1893369 -3561881 -2035794

6 -0342683 -2668858 -1901419

6 1523602 -4337230 -3131809

1 2917656 -3605333 -1680215

6 -0708770 -3440594 -3006456

1 -1081222 -2018476 -1444746

6 0217558 -4280956 -3624216

1 2265514 -4972283 -3606850

1 -1725850 -3379438 -3384891

1 -0070337 -4877310 -4485318

6 -1598236 -1922366 2709347

1 -2523117 -2244245 2228981

1 -1753028 -0915171 3104251

6 -1152376 -2890511 3773142

6 0030183 -2667568 4494057

6 -1929523 -4012312 4078679

6 0423639 -3551513 5498091

1 0646891 -1805618 4257375

6 -1542382 -4894560 5090563

1 -2843560 -4196793 3519710

6 -0364152 -4666712 5801082

1 1339602 -3365808 6052202

1 -2157754 -5760502 5317442

1 -0059679 -5351705 6587278

1 2594429 -0831164 1774560

45 -5888239 0279285 -0341060

8 -5200753 0554662 -2260703

6 -3944387 0560221 -2465527

8 -3040325 0425079 -1579722

45 -3584040 0235712 0392062

8 -4309940 0017425 2355321

6 -5549573 -0045653 2568245

8 -6454666 0002837 1655768

8 -5765164 -1776358 -0600601

6 -4680505 -2373609 -0317981

8 -3620559 -1828048 0133712

8 -5881411 2326207 -0032615

6 -4803106 2887264 0340247

8 -3699373 2298872 0580939

6 -6031373 -0173929 3994359

1 -6542192 0750071 4284061

1 -5191702 -0347471 4666748

1 -6754880 -0989922 4072934

6 -4821227 4392189 0487586

1 -4071650 4709920 1213464

1 -5815940 4731874 0780521

1 -4580426 4842162 -0481916

6 -4645201 -3874481 -0506762

1 -3662300 -4182889 -0868729

1 -5428463 -4190464 -1196449

1 -4814471 -4359930 0460649

6 -3470439 0764430 -3885510

1 -2972338 1735889 -3948542

1 -4308255 0731023 -4581754

S76

1 -2731098 0000594 -4139143

6 8262715 1498026 -2628494

6 8076242 0139735 -2270985

6 7195533 -0236984 -1277936

6 6486555 0790705 -0594878

6 6661947 2141052 -0853237

6 7539689 2519583 -1928862

1 8642851 -0622467 -2798835

6 5662222 5171511 1327301

6 4252076 5051738 1241703

6 3646558 4001983 0580867

6 4498796 3048093 -0046414

6 5879233 3149474 -0077566

6 6498492 4209402 0670729

1 3635323 5810340 1715607

6 8456420 5348038 1568942

6 7906627 4323186 0830327

1 9534629 5409485 1683437

1 8551879 3583332 0371607

6 7630539 6317245 2185354

6 6263207 6226210 2066939

1 8077824 7123012 2759533

1 5617243 6954562 2549886

6 8538565 4180553 -3407383

6 7691764 3863975 -2367990

1 8632216 5214258 -3726842

1 7124182 4647576 -1881487

6 9281375 3174035 -4068006

6 9139906 1860512 -3686581

1 9949514 3439726 -4881579

1 9688712 1073985 -4197650

8 3898088 1953889 -0674797

8 5581166 0396179 0389074

15 3980908 0523921 0096462

8 3249754 0479371 1404657

8 3559299 -0510530 -0975393

1 2654038 -1157576 -0685911

6 2169592 3856488 0522291

6 1382714 4024120 1671697

6 1530859 3543628 -0683612

6 -0000473 3856408 1613082

6 0148847 3361894 -0729092

6 -0630721 3503884 0416933

6 6994603 -1672478 -0943488

6 6675329 -2591706 -1953906

6 7154792 -2142390 0365819

6 6528981 -3946810 -1659236

6 7017593 -3502557 0651931

6 6704293 -4413157 -0355067

1 6528056 -2242406 -2969566

1 7402712 -1448478 1161064

1 6609697 -5468759 -0131170

1 1854375 4256507 2619459

1 2111573 3431521 -1590742

1 -1699024 3318577 0388505

6 -0463908 2920527 -2029773

6 -0846004 4011733 2850927

S77

9 -0135780 4494794 3894963

9 -1785825 3178543 -2096983

9 0118745 3524366 -3090834

9 -0302310 1583693 -2217749

9 -1874169 4872479 2638271

9 -1391833 2843824 3242495

6 6112226 -4918737 -2731555

6 7192804 -3965399 2073865

9 6723712 -6113555 -2585211

9 4777072 -5158656 -2683007

9 6388806 -4462972 -3969054

9 8291666 -3427709 2641608

9 6139142 -3593109 2847472

9 7295494 -5306691 2166175

6 -10676490 0178981 -2205664

1 -10449727 1243417 -2363805

8 -9848099 -0648476 -2998348

1 -8931043 -0494642 -2719172

6 -10566601 -0102991 -0702730

1 -11211938 0619540 -0183793

8 -10974525 -1440262 -0459036

1 -11072328 -1551314 0495856

6 -9130645 0065347 -0202164

8 -8182654 0267505 -0962276

8 -9034897 -0078673 1105243

1 -8082504 -0045589 1409845

6 -12134336 -0036683 -2643877

8 -13047251 0577180 -2144770

8 -12295091 -0938226 -3619059

1 -11409355 -1295977 -3823865

-----------------------------------------------------------------------------

Type-I Transition State

re-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-269413 cm-1)

Electronic energy=-73638370971

Zero-point correction= 0972849 (HartreeParticle)

Thermal correction to Energy= 1050579

Thermal correction to Enthalpy= 1051523

Thermal correction to Gibbs Free Energy= 0843051

Sum of electronic and zero-point Energies= -7362864248

Sum of electronic and thermal Energies= -7362786518

Sum of electronic and thermal Enthalpies= -7362785574

Sum of electronic and thermal Free Energies= -7362994046

Cartesian Coordinates

1 -0209116 -0295448 -1365802

6 3753898 5443156 0923844

6 2377440 5494650 1247633

6 1462915 4592914 0736926

6 1948897 3593848 -0156355

6 3261655 3559671 -0596825

6 4215574 4463964 -0012671

1 2029875 6283635 1908363

S78

6 4744055 1915941 -3750429

6 4667212 0559985 -3346419

6 4065849 0180397 -2162463

6 3514589 1207920 -1344225

6 3683580 2554038 -1612484

6 4262521 2938460 -2870674

1 5117528 -0198239 -3980876

6 4878373 4609885 -4531331

6 4338093 4289894 -3304984

1 4916694 5648282 -4846912

1 3950576 5073771 -2665043

6 5377959 3599852 -5386813

6 5310283 2281023 -5001610

1 5805254 3868079 -6348247

1 5680758 1494758 -5653887

6 6486368 5287653 0308006

6 5609967 4407358 -0287824

1 7547641 5219060 0088078

1 5987283 3652239 -0966438

6 6020999 6275606 1207582

6 4681232 6347543 1508944

1 6723543 6965933 1664486

1 4310351 7091414 2209003

8 2794168 0834928 -0206871

8 1047698 2650122 -0645127

15 1174464 1073055 -0225056

8 0619413 0347234 -1482610

8 0601479 0727885 1106024

1 -0581682 -0659961 1780335

6 4115790 -1238768 -1726238

6 3806423 -2279657 -2613631

6 4593220 -1565399 -0448369

6 3984227 -3610779 -2232903

6 4783551 -2896629 -0080859

6 4480629 -3929105 -0968162

6 0026202 4757067 1080182

6 -0350132 5007003 2405971

6 -0961028 4799075 0081758

6 -1671920 5324046 2726204

6 -2275080 5128525 0406634

6 -2639601 5400454 1728627

1 0393763 4959253 3193526

1 -0698141 4598018 -0949470

1 -3661758 5663160 1975234

1 3425417 -2049771 -3602264

1 4836597 -0777802 0254507

1 4628564 -4963176 -0678482

6 5410860 -3220516 1250496

6 3603601 -4733388 -3162967

9 3425906 -4308925 -4429886

9 4965012 -4392543 1743171

9 6755144 -3314738 1150730

9 5152539 -2261940 2173131

9 4544325 -5701016 -3180668

9 2447122 -5324153 -2771912

6 -2054930 5533209 4168781

6 -3322227 5257979 -0669169

S79

9 -3152848 6309749 4288581

9 -2326328 4361164 4782903

9 -1058287 6122158 4866064

9 -3616963 6553613 -0916323

9 -2934121 4702892 -1832268

9 -4481740 4661506 -0296112

6 -5547159 0230935 2199615

6 -4611542 -0797286 2213758

6 -3265751 -0555145 1861845

6 -2886286 0749979 1481274

6 -3836147 1767731 1454452

6 -5163200 1517195 1814644

1 -6576318 0026984 2478642

1 -4912507 -1801464 2495217

1 -1859997 0969734 1204481

1 -3545463 2762065 1140556

1 -5892742 2320743 1786202

6 -2357394 -1682590 1880588

1 -2770540 -2632340 2192507

7 -1025542 -1559478 1991892

6 -0135984 -2577074 2402112

6 -0530712 -3915084 2554158

6 1183600 -2208126 2707009

6 0369877 -4855207 3044258

1 -1518452 -4248434 2258972

6 2087693 -3154012 3187004

1 1494571 -1176464 2573305

6 1670691 -4471215 3369454

1 0060676 -5887164 3163584

1 3105263 -2863613 3415001

35 2885198 -5771288 4060184

6 -3070230 -2496926 -0476144

6 -1726181 -2195102 -0865685

8 -1400593 -1055312 -1288663

8 -0809232 -3168459 -0683172

6 0527888 -2937150 -1144572

1 0972020 -3922584 -1275504

1 0524784 -2401174 -2095184

1 1100355 -2371468 -0404615

7 -3997851 -1481404 -0850949

6 -4725703 -1559410 -2016796

8 -4867877 -2547722 -2711832

8 -5305514 -0348379 -2254015

1 -3778680 -0534409 -0567372

6 -3639809 -3802575 -0104186

6 -2919255 -5019543 -0082972

6 -4997263 -3857685 0292803

6 -3523137 -6207926 0324515

1 -1886763 -5035889 -0400609

6 -5591025 -5048205 0703039

1 -5587919 -2950089 0267323

6 -4859878 -6236824 0726040

1 -2938885 -7124594 0316692

1 -6637134 -5045619 0998088

1 -5323683 -7167200 1040241

6 -6162022 -0273541 -3418613

1 -6027884 0742856 -3796209

S80

1 -5801175 -0990356 -4159187

6 -7609896 -0528970 -3072459

6 -8497207 0539538 -2898328

6 -8084088 -1840054 -2914980

6 -9835675 0309462 -2574875

1 -8137307 1558591 -3019934

6 -9420378 -2070689 -2588702

1 -7394022 -2668524 -3043292

6 -10299398 -0997672 -2419188

1 -10514198 1148324 -2446622

1 -9778255 -3089929 -2471720

1 -11341102 -1180251 -2169965

-----------------------------------------------------------------------------

Type-II Transition State

re-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4790537 cm-1)

Electronic energy=-84970027578

Zero-point correction= 1183553 (HartreeParticle)

Thermal correction to Energy= 1284210

Thermal correction to Enthalpy= 1285154

Thermal correction to Gibbs Free Energy= 1030534

Sum of electronic and zero-point Energies= -8495819205

Sum of electronic and thermal Energies= -8495718548

Sum of electronic and thermal Enthalpies= -8495717604

Sum of electronic and thermal Free Energies= -8495972224

Cartesian Coordinates

1 -0254694 0574314 0508007

6 -6913090 0267896 -3002602

6 -6754077 -0784977 -2069443

6 -5533256 -1080705 -1492760

6 -4410067 -0286701 -1876027

6 -4476375 0658775 -2886624

6 -5760943 1002246 -3431181

1 -7620882 -1391336 -1822767

6 -1603171 1852086 -5158018

6 -0881408 2628365 -4217675

6 -1260775 2711539 -2893361

6 -2415690 1988052 -2484075

6 -3223249 1301877 -3374547

6 -2798437 1180372 -4743132

1 -0012835 3186108 -4557135

6 -3023847 0276030 -6995138

6 -3482308 0380586 -5700173

1 -3559114 -0347641 -7705141

1 -4369538 -0163209 -5399231

6 -1860282 0966181 -7408789

6 -1165650 1735861 -6505018

1 -1514029 0878125 -8434164

1 -0262523 2260997 -6804667

6 -7202879 2372260 -4838020

6 -5949500 2067568 -4353872

1 -7323638 3196949 -5534305

S81

1 -5093511 2653562 -4666836

6 -8335267 1626144 -4434073

6 -8189773 0596300 -3533961

1 -9315859 1874444 -4828783

1 -9052470 0022281 -3206155

8 -2752767 1986993 -1134966

8 -3192740 -0533807 -1259521

15 -2493073 0595442 -0289346

8 -1015829 0205732 -0349791

8 -3168366 0757150 1039306

1 -2330361 0905010 2628184

6 -0519465 3620361 -1977435

6 0862056 3486789 -1794783

6 -1178792 4706427 -1384431

6 1571050 4447969 -1068103

6 -0463942 5659659 -0660530

6 0918031 5542123 -0503375

6 -5407475 -2255518 -0593187

6 -6420731 -2562909 0326981

6 -4328413 -3145548 -0716379

6 -6374388 -3742669 1070696

6 -4286506 -4319305 0033551

6 -5312672 -4635335 0923596

1 -7252165 -1880531 0462962

1 -3529953 -2930798 -1414372

1 1378735 2623590 -2200439

1 -2250345 4817189 -1507610

1 1471290 6284887 0058526

6 -1174788 6875559 -0128592

6 3068108 4334710 -0959757

9 3472074 3048463 -0868417

9 -0558009 7388878 0955480

9 -1240041 7857954 -1053537

9 -2453837 6592332 0227430

9 3687748 4860667 -2043877

9 3551949 4983261 0126208

6 -7430878 -4020961 2106060

6 -3090299 -5227526 -0078603

9 -7659718 -5343959 2247305

9 -7053351 -3555876 3322687

9 -8605910 -3430245 1805751

9 -3408777 -6514429 0177065

9 -2548283 -5183590 -1321761

9 -2118062 -4876803 0788077

6 -1756166 -3397065 5307695

6 -1174363 -2150613 5100470

6 -1711004 -1257431 4146403

6 -2839498 -1654076 3396135

6 -3421365 -2897829 3624632

6 -2885622 -3770578 4576354

1 -1334472 -4070113 6047627

1 -0310356 -1852258 5684080

1 -3270980 -0991033 2652540

1 -4314095 -3177393 3077699

1 -3351678 -4735859 4750443

6 -1112977 0064697 4050138

1 -0379377 0312855 4805632

S82

7 -1695916 1090600 3424257

6 -1447557 2458038 3677805

6 -0762155 2903057 4818389

6 -1973620 3399591 2779771

6 -0591682 4266185 5046358

1 -0372718 2204371 5549617

6 -1810940 4762301 3012435

1 -2511999 3055518 1902517

6 -1117589 5190020 4144718

1 -0064889 4606418 5930518

1 -2220476 5481925 2315761

35 -0889194 7055416 4470157

6 0955201 -0692057 2743375

6 1093515 0635892 2256363

8 0471637 1140052 1267797

8 1899432 1455014 2943581

6 2125595 2764389 2392110

1 2816199 3246535 3084076

1 2575084 2672422 1404687

1 1193068 3328565 2329941

7 0334448 -1591265 1828924

6 0924591 -2003613 0663277

8 1857876 -1423442 0122781

8 0306806 -3109331 0211716

1 -0409982 -2191315 2165172

6 1764938 -1290578 3822289

6 2280556 -0554465 4916360

6 1975997 -2687622 3836702

6 2972862 -1183153 5948106

1 2149386 0518827 4949170

6 2673433 -3310030 4871344

1 1598013 -3294977 3022812

6 3176696 -2565737 5937782

1 3357331 -0584060 6769531

1 2820669 -4386128 4838016

1 3717871 -3050199 6745125

6 0776473 -3724586 -1021785

1 -0113303 -3828129 -1646080

1 1492467 -3056723 -1501020

6 1389996 -5073193 -0730015

6 0681772 -6250938 -0996241

6 2679406 -5161905 -0182609

6 1248193 -7498793 -0726766

1 -0319144 -6190123 -1411784

6 3240331 -6409239 0093628

1 3245257 -4258030 0021197

6 2528553 -7580563 -0178815

1 0687443 -8404320 -0941555

1 4239337 -6467619 0517601

1 2970942 -8550172 0032917

45 6184133 -0762660 -1734650

8 6481070 0760521 -0377452

6 5554735 1040125 0448276

8 4413391 0479951 0515110

45 3975947 -1049872 -0815776

8 3693478 -2570156 -2199203

6 4643120 -2875510 -2993097

S83

8 5782413 -2316488 -3041842

8 5389941 0563045 -3098049

6 4142643 0806721 -3059252

8 3305842 0323493 -2231101

8 6876832 -2113537 -0331748

6 6047255 -2642462 0471920

8 4793690 -2417695 0511871

6 4371702 -3999963 -3967136

1 5287276 -4290154 -4482585

1 3946569 -4852374 -3431285

1 3630668 -3667527 -4701127

6 6593152 -3654331 1455322

1 5933956 -3739006 2320083

1 6655856 -4630396 0961643

1 7600742 -3369556 1763490

6 3617270 1785515 -4087484

1 4197905 1706153 -5008129

1 2560142 1598827 -4284735

1 3733446 2802213 -3698858

6 5825476 2159149 1429559

1 5390066 1914225 2400539

1 6898087 2332728 1521530

1 5347958 3072460 1061693

1 -5288179 -5560565 1486977

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-re-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4782998 cm-1)

Electronic energy=-91044204645

Zero-point correction= 1300690 (HartreeParticle)

Thermal correction to Energy= 1413158

Thermal correction to Enthalpy= 1414102

Thermal correction to Gibbs Free Energy= 1129388

Sum of electronic and zero-point Energies= -9103119775

Sum of electronic and thermal Energies= -9103007307

Sum of electronic and thermal Enthalpies= -9103006363

Sum of electronic and thermal Free Energies= -9103291077

Cartesian Coordinates

1 1263169 0572277 -0581172

6 6997593 0087762 4299933

6 7008564 -0965318 3353971

6 5931879 -1225970 2527209

6 4778616 -0394746 2660815

6 4658171 0556991 3660809

6 5805759 0862875 4469760

1 7888000 -1600428 3299501

6 1409282 1876231 5256264

6 0933950 2663409 4178243

6 1590246 2714431 2965184

6 2781006 1949568 2817667

6 3352700 1246855 3864532

6 2639391 1156684 5109908

S84

1 0034326 3256136 4320634

6 2342593 0272488 7361846

6 3070523 0343388 6194374

1 2688999 -0362025 8172359

1 3978721 -0238092 6092337

6 1145920 1011456 7514628

6 0690797 1794479 6479588

1 0586432 0950268 8443210

1 -0233492 2357879 6577346

6 6956307 2194176 6154860

6 5827383 1928458 5411082

1 6952265 3019399 6860893

1 4945165 2545923 5531668

6 8123075 1407854 6004817

6 8140207 0377155 5094215

1 9003227 1626102 6602059

1 9033174 -0227676 4960063

8 3401824 1924893 1574590

8 3714002 -0607293 1797972

15 3280674 0534220 0694781

8 1812241 0201025 0435313

8 4234775 0658688 -0454552

1 3768598 0818767 -2188965

6 1089764 3628271 1902705

6 -0222884 3524729 1427698

6 1889960 4688690 1453835

6 -0734041 4489605 0554694

6 1372589 5645906 0582309

6 0054294 5558318 0131997

6 5970871 -2399482 1617661

6 7153824 -2738711 0944148

6 4867013 -3258885 1496656

6 7241935 -3920658 0207767

6 4961303 -4435305 0755121

6 6150174 -4783567 0114738

1 8012833 -2079398 0997792

1 3939314 -3019895 1999933

1 -0836165 2680187 1722416

1 2912615 4775939 1803386

1 -0344438 6304824 -0544262

6 2211074 6837765 0202682

6 -2175961 4412365 0132279

9 -2588671 3135770 -0032443

9 1856138 7343708 -0995939

9 2095563 7834423 1107180

9 3529357 6522709 0138048

9 -2997113 4966189 1059704

9 -2403976 5060187 -1033772

6 8495353 -4230281 -0565906

6 3747886 -5314001 0600953

9 8699004 -5559425 -0682689

9 8424907 -3731648 -1825813

9 9592315 -3694321 0007974

9 4083786 -6606483 0401548

9 2956293 -5267035 1702455

9 2988448 -4932627 -0446081

6 3732137 -3487764 -4920346

S85

6 3124558 -2239024 -4839186

6 3464588 -1341521 -3802603

6 4421669 -1735589 -2842256

6 5035709 -2980581 -2945822

6 4695357 -3858033 -3979689

1 3463450 -4164210 -5725661

1 2395451 -1942364 -5585039

1 4699932 -1068150 -2032722

1 5805571 -3256528 -2235082

1 5185909 -4823984 -4054842

6 2872907 -0012119 -3837434

1 2327290 0243695 -4735986

7 3331082 1009401 -3106956

6 3179286 2378280 -3418495

6 2759053 2825641 -4680331

6 3534285 3318948 -2438910

6 2678787 4189461 -4950049

1 2511227 2127853 -5471653

6 3462935 4681968 -2711745

1 3870591 2973354 -1466587

6 3032144 5112143 -3966868

1 2357303 4530627 -5927419

1 3740899 5400227 -1951557

35 2931302 6977793 -4349573

6 0576009 -0714017 -3008855

6 0344175 0620867 -2578475

8 0731925 1133386 -1479937

8 -0275648 1438972 -3437336

6 -0590386 2763331 -2971529

1 -1083824 3248329 -3813875

1 -1264148 2701457 -2118096

1 0316233 3305952 -2697325

7 0963185 -1605818 -1967525

6 0111643 -1996691 -0965944

8 -0924392 -1415661 -0675189

8 0603235 -3092103 -0356778

1 1759677 -2214450 -2117277

6 0006797 -1319376 -4230311

6 -0248301 -0595681 -5419966

6 -0218348 -2713467 -4269850

6 -0706930 -1234183 -6569492

1 -0098941 0475553 -5438362

6 -0682591 -3345418 -5422771

1 -0036615 -3310524 -3384089

6 -0928088 -2613931 -6584255

1 -0893690 -0644851 -7463502

1 -0851226 -4418719 -5406825

1 -1286348 -3106032 -7483623

6 -0171222 -3693708 0719139

1 0545334 -3849075 1528009

1 -0943931 -2991821 1033817

6 -0768489 -5005966 0269683

6 -0159736 -6219457 0612054

6 -1940634 -5024625 -0502159

6 -0710037 -7433828 0196885

1 0749297 -6212318 1205206

6 -2486350 -6239119 -0920270

S86

1 -2426800 -4091705 -0769440

6 -1874838 -7446130 -0571297

1 -0228380 -8367877 0472723

1 -3396540 -6243948 -1514293

1 -2305626 -8389917 -0894385

45 -5601033 -0545224 0169026

8 -5536168 0974149 -1229746

6 -4434455 1224042 -1817144

8 -3326377 0633429 -1618153

45 -3242551 -0904091 -0223838

8 -3324401 -2419087 1192822

6 -4435803 -2694710 1748586

8 -5540072 -2097385 1545660

8 -5081366 0804415 1673515

6 -3839553 1007493 1939781

8 -2876849 0479316 1325416

8 -5994740 -1901977 -1325588

6 -5018288 -2450462 -1928378

8 -3783994 -2257045 -1686513

6 -4430926 -3836469 2740460

1 -5439477 -4040925 3099578

1 -4010247 -4725466 2262557

1 -3782677 -3580477 3584118

6 -5357946 -3396625 -3057659

1 -4544307 -4104906 -3219364

1 -6292906 -3918090 -2845713

1 -5493253 -2812850 -3974481

6 -3539575 1978127 3058768

1 -4297868 1906455 3841205

1 -2550577 1777913 3473172

1 -3557847 2996341 2657148

6 -4441954 2347054 -2831322

1 -3824860 2073973 -3689946

1 -5461666 2569374 -3146962

1 -4008040 3240236 -2371325

1 6225838 -5710247 -0441361

6 -10655545 -0230703 0990154

1 -10607168 0309344 0033336

8 -10282434 -1586122 0837343

1 -9360148 -1601985 0534421

6 -9791804 0532745 2000608

1 -10136066 1576591 2006271

8 -9938232 -0074553 3274763

1 -9524086 0504282 3928373

6 -8311993 0501772 1613665

8 -7886809 -0169066 0671803

8 -7566743 1226975 2423940

1 -6593205 1137337 2205870

6 -12120207 -0183718 1455236

8 -12700290 0861182 1631254

8 -12687600 -1382731 1629119

1 -12001001 -2051535 1439869

-----------------------------------------------------------------------------

Type-I Transition State

si-si-(7-10)Dagger

S87

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2713016 cm-1)

Electronic energy=-73638391856

Zero-point correction= 0970854 (HartreeParticle)

Thermal correction to Energy= 1048577

Thermal correction to Enthalpy= 1049521

Thermal correction to Gibbs Free Energy= 0845156

Sum of electronic and zero-point Energies= -7362868332

Sum of electronic and thermal Energies= -7362790609

Sum of electronic and thermal Enthalpies= -7362789665

Sum of electronic and thermal Free Energies= -7362994029

Cartesian Coordinates

6 2092686 -3312979 -1003153

6 1294533 -2303007 -1615749

8 1387710 -1079026 -1300106

8 0403059 -2719669 -2535310

6 -0285954 -1738500 -3325551

1 -0687792 -2287419 -4177328

1 0404824 -0964378 -3666472

1 -1099951 -1279241 -2760856

7 3224247 -2804728 -0311007

6 4317097 -2302698 -0966359

8 4393831 -2036169 -2148923

8 5339494 -2152297 -0068893

1 3356954 -3029252 0667395

6 2113719 -4750542 -1337973

6 1059347 -5439821 -1986209

6 3218594 -5532759 -0925314

6 1121420 -6812608 -2211958

1 0192700 -4891609 -2326778

6 3271262 -6907274 -1150489

1 4056137 -5050786 -0435148

6 2223892 -7563204 -1796166

1 0295069 -7300471 -2722984

1 4145128 -7464523 -0823195

1 2265036 -8633545 -1974865

6 6579634 -1685668 -0624185

1 6363850 -0917503 -1371904

1 7078105 -2513033 -1143202

6 7450041 -1143584 0482491

6 6895874 -0467525 1576901

6 8841900 -1259614 0392760

6 7720091 0094176 2553266

1 5818115 -0393224 1666805

6 9667362 -0697995 1368479

1 9283481 -1791943 -0446537

6 9108575 -0017185 2451354

1 7272256 0626071 3387280

1 10746015 -0797287 1284281

1 9749666 0420108 3211550

1 0497043 -0185300 -1343936

6 -4246405 4890799 1515565

6 -4735479 3566783 1629078

6 -4079472 2495945 1059078

6 -2921626 2755103 0272950

S88

6 -2433102 4036291 0064145

6 -3059359 5134819 0752624

1 -5627459 3387139 2222896

6 -0050053 5435943 -2618272

6 1146943 4809984 -2193882

6 1170527 3873015 -1177793

6 -0065831 3579568 -0531743

6 -1243421 4256512 -0805949

6 -1270874 5162311 -1922119

1 2075694 5085364 -2684720

6 -2444810 6619498 -3481759

6 -2465301 5769078 -2398076

1 -3371587 7062676 -3834106

1 -3404645 5544587 -1907023

6 -1230605 6916937 -4144598

6 -0059345 6334491 -3719731

1 -1229158 7594722 -4992897

1 0878036 6541245 -4229213

6 -3174757 7480100 1410801

6 -2536674 6458630 0742557

1 -2749982 8479465 1392923

1 -1616303 6661746 0209603

6 -4371545 7241372 2126685

6 -4890502 5969297 2180542

1 -4866445 8058390 2642989

1 -5795486 5763761 2746073

8 -0082030 2574967 0438569

8 -2325630 1678557 -0374898

15 -0819004 1171244 0024310

8 -0264120 0667962 -1322205

8 -0817363 0242201 1196391

1 -0808181 -1658810 0953416

6 2460572 3268244 -0756812

6 3428005 2936759 -1714740

6 2784874 3106045 0600244

6 4692929 2489771 -1330047

6 4044902 2646012 0976856

6 5014875 2344081 0017525

6 -4598812 1117580 1300248

6 -3955442 0257659 2200507

6 -5795610 0701682 0707013

6 -4517941 -0981195 2513593

6 -6338792 -0550306 1006388

6 -5709596 -1395633 1918206

1 -3019281 0557337 2657882

1 -6306926 1359450 0011695

1 -6140813 -2358176 2162445

1 3192212 3016619 -2770033

1 2059484 3355714 1363394

1 5995719 1993032 0315840

6 4359393 2444967 2435576

6 5734136 2245986 -2391617

9 6700328 1398561 -1971155

9 5640910 2759840 2724031

9 3566653 3185422 3236620

9 4188468 1147511 2810607

9 5196699 1734896 -3515847

S89

9 6352745 3399912 -2739450

6 -3797174 -1883532 3480989

6 -7581200 -0992164 0280105

9 -2716944 -2467120 2905642

9 -3342997 -1200411 4552534

9 -4589206 -2877470 3933756

9 -8504293 -0006602 0227653

9 -7298714 -1326913 -1003434

9 -8158120 -2064485 0856479

6 0300386 -3373957 0927615

7 -0770688 -2635000 0629632

6 -1881818 -3059688 -0136828

6 -2842089 -2101662 -0494166

6 -2077393 -4397000 -0515164

6 -3971115 -2466655 -1224948

1 -2718784 -1071262 -0184353

6 -3201295 -4760940 -1249995

1 -1363839 -5168835 -0254951

6 -4143905 -3795740 -1604313

1 -4717155 -1724889 -1482133

1 -3345332 -5795284 -1540502

35 -5684511 -4304698 -2605940

1 0279412 -4404572 0600934

6 1255846 -3034549 1963504

6 2074207 -4076410 2456457

6 1419368 -1732949 2483923

6 3010588 -3828586 3456605

1 1966999 -5077763 2049202

6 2365915 -1495996 3476064

1 0820453 -0908534 2111810

6 3158463 -2537135 3969518

1 3626140 -4640480 3831492

1 2501026 -0487389 3851497

1 3894284 -2340769 4743372

-----------------------------------------------------------------------------

Type-II Transition State

si-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1880612 cm-1)

Electronic energy=-8496994535

Zero-point correction= 1183153 (HartreeParticle)

Thermal correction to Energy= 1284144

Thermal correction to Enthalpy= 1285088

Thermal correction to Gibbs Free Energy= 1028673

Sum of electronic and zero-point Energies= -8495811382

Sum of electronic and thermal Energies= -8495710391

Sum of electronic and thermal Enthalpies= -8495709447

Sum of electronic and thermal Free Energies= -8495965862

Cartesian Coordinates

6 1224898 -2196105 1303991

6 0505842 -1610543 0218464

8 0204019 -0382212 0190546

8 0134316 -2445818 -0768762

S90

6 -0197859 -1869157 -2044609

1 -0298421 -2719018 -2719877

1 0614237 -1217540 -2376970

1 -1136571 -1314189 -2005817

7 1944943 -1247605 2081668

6 2951017 -0488896 1574132

8 3250748 -0436008 0382689

8 3554028 0215630 2552121

1 1792310 -1181664 3081550

6 1657579 -3601524 1413595

6 0972783 -4682983 0808844

6 2759802 -3926207 2236671

6 1383303 -5998801 1005104

1 0118518 -4488437 0174502

6 3162046 -5246346 2433797

1 3320188 -3129868 2712107

6 2479607 -6296904 1819534

1 0835266 -6801165 0517652

1 4020253 -5450119 3068743

1 2791128 -7325878 1973531

6 4641413 1083735 2144652

1 4343049 1613423 1236072

1 5509732 0469075 1895924

6 4936417 2043261 3268331

6 3902003 2661208 3984018

6 6261183 2375522 3571588

6 4188918 3600865 4974443

1 2872017 2397412 3769885

6 6550202 3317657 4561154

1 7071337 1895453 3028093

6 5514616 3933762 5264765

1 3373761 4078882 5509364

1 7584218 3564967 4784853

1 5737917 4666177 6035361

1 -0803278 0193743 -0375645

6 -7499579 3556642 -0526772

6 -7568184 2173972 -0228876

6 -6456799 1358405 -0283707

6 -5229093 1927094 -0726125

6 -5116019 3253029 -1115961

6 -6253132 4120219 -0950072

1 -8516219 1755149 0097052

6 -2499547 5033820 -3309606

6 -1397229 4981350 -2422866

6 -1443400 4288497 -1227543

6 -2671453 3647896 -0892245

6 -3825608 3776454 -1647532

6 -3738011 4424713 -2928268

1 -0489757 5511706 -2695954

6 -4677727 5075153 -5079636

6 -4813743 4453847 -3857492

1 -5509865 5075151 -5777451

1 -5747157 3966478 -3602506

6 -3464059 5707999 -5438290

6 -2398377 5684783 -4569323

1 -3374353 6199715 -6402211

1 -1455056 6152741 -4837909

S91

6 -7309583 6317361 -0984542

6 -6193901 5527462 -1153397

1 -7234893 7389978 -1137462

1 -5252669 5984349 -1432640

6 -8548872 5749249 -0606105

6 -8636787 4396203 -0377676

1 -9420989 6384296 -0483253

1 -9575640 3947243 -0064660

8 -2714838 2879827 0273386

8 -4130261 1081719 -0854348

15 -2814624 1256989 0103989

8 -1682068 0744262 -0812633

8 -2976925 0631033 1451540

1 -2424609 -1135756 1754970

6 -0262737 4283731 -0326106

6 1027973 4197060 -0865281

6 -0393616 4457838 1060972

6 2153577 4308980 -0049492

6 0736021 4555813 1872438

6 2019704 4492476 1325946

6 -6591654 -0073960 0112930

6 -6038940 -0549139 1310949

6 -7360865 -0942313 -0668666

6 -6278116 -1861125 1720552

6 -7573541 -2262890 -0263732

6 -7043776 -2726963 0937407

1 -5418215 0101344 1916332

1 -7795282 -0587239 -1597261

1 -7213477 -3749388 1252170

1 1159178 4028000 -1927736

1 -1376750 4533171 1507088

1 2894532 4572459 1960618

6 0568380 4697829 3362274

6 3520456 4318060 -0682283

9 4467032 3823607 0145939

9 1545206 5449982 3912857

9 -0613636 5256739 3691650

9 0614227 3489022 3987412

9 3548607 3600469 -1824275

9 3903463 5578220 -1000207

6 -5754685 -2339659 3049513

6 -8316915 -3199086 -1179232

9 -4640502 -1672584 3423704

9 -6666605 -2168530 4032629

9 -5449032 -3656596 3022193

9 -9352022 -2581050 -1790896

9 -7507208 -3666429 -2158767

9 -8808944 -4268615 -0522437

6 -1030136 -2385849 2589872

7 -2068220 -2101606 1798593

6 -2708687 -3039732 0949566

6 -3378188 -2582537 -0194055

6 -2726587 -4409315 1251850

6 -4035793 -3478843 -1033481

1 -3388371 -1527622 -0437016

6 -3369076 -5308480 0405964

1 -2260949 -4783641 2156264

S92

6 -4018674 -4840458 -0735822

1 -4563004 -3118202 -1908636

1 -3379790 -6365616 0644680

35 -4907907 -6073838 -1885840

1 -0704184 -3417745 2588345

6 -0596125 -1555624 3697771

6 0234753 -2155508 4671148

6 -0940847 -0194926 3839010

6 0689040 -1421856 5763856

1 0517859 -3198683 4562012

6 -0472649 0530814 4930620

1 -1563483 0296928 3099537

6 0335998 -0076036 5896578

1 1319279 -1898537 6508342

1 -0725109 1582143 5017163

1 0695915 0498894 6744363

45 4947036 -0942412 -1105281

8 5429635 1055251 -1383802

6 6336076 1357762 -2225602

8 6992659 0541184 -2946938

45 6631368 -1483603 -2739821

8 6192832 -3481205 -2442308

6 5277772 -3787883 -1611194

8 4594054 -2973158 -0913533

8 3576050 -0851696 -2661577

6 3981515 -1079744 -3846512

8 5170145 -1366405 -4193774

8 6433001 -1082557 0346301

6 7621889 -1368982 -0014641

8 8015278 -1570571 -1204420

6 4955785 -5257974 -1459371

1 4319622 -5566451 -2296019

1 4421239 -5439061 -0526491

1 5874329 -5846873 -1505058

6 8652568 -1514857 1084018

1 8432496 -0833799 1908156

1 9653756 -1333959 0690898

1 8611458 -2538808 1470992

6 2939662 -1028933 -4943933

1 3417689 -0922379 -5918157

1 2246622 -0204247 -4764227

1 2365648 -1961705 -4933268

6 6644164 2829037 -2396547

1 7605040 2960799 -2894404

1 6638070 3325105 -1424281

1 5857287 3288616 -3001914

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-si-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1783170 cm-1)

Electronic energy=-91044118311

Zero-point correction= 1299863 (HartreeParticle)

Thermal correction to Energy= 1412880

Thermal correction to Enthalpy= 1413825

S93

Thermal correction to Gibbs Free Energy= 1125092

Sum of electronic and zero-point Energies= -9103111968

Sum of electronic and thermal Energies= -9102998951

Sum of electronic and thermal Enthalpies= -9102998007

Sum of electronic and thermal Free Energies= -9103286739

Cartesian Coordinates

6 0207408 -1471668 2401759

6 -0288414 -1225979 1085071

8 -0697107 -0086849 0718114

8 -0331735 -2287213 0259910

6 -0389391 -2036952 -1156413

1 -0228674 -3010255 -1620205

1 0408625 -1346898 -1442552

1 -1359554 -1638530 -1457396

7 0646489 -0296960 3071640

6 1649228 0490149 2599692

8 2171944 0373987 1495287

8 1977158 1436079 3506875

1 0301454 -0080440 4000008

6 0737452 -2752582 2906842

6 0286644 -4016389 2456550

6 1682611 -2750199 3957295

6 0771282 -5197201 3013264

1 -0441703 -4072604 1658631

6 2161462 -3935695 4512779

1 2061569 -1805385 4329177

6 1712618 -5171464 4046525

1 0403695 -6148554 2637059

1 2895506 -3888296 5312811

1 2083794 -6095528 4479897

6 3074619 2309401 3146805

1 2983378 2568780 2088912

1 4013298 1761459 3268582

6 3024236 3536192 4020117

6 1809798 4183987 4284022

6 4207003 4081781 4530198

6 1783156 5361810 5030924

1 0884489 3757203 3912493

6 4182468 5262046 5276711

1 5153291 3580567 4341268

6 2970490 5906231 5527560

1 0834082 5856672 5213553

1 5109600 5673333 5666122

1 2949651 6823907 6108511

1 -1570591 0200671 -0186332

6 -8287229 2446260 -2620932

6 -8303161 1166935 -2013584

6 -7143691 0528763 -1624716

6 -5901411 1158798 -1916452

6 -5814499 2369359 -2587385

6 -7030444 3077562 -2890547

1 -9260643 0696076 -1808842

6 -2903788 3957502 -4547219

6 -2041259 4249519 -3463127

6 -2315234 3841773 -2171086

S94

6 -3537015 3140786 -1953325

6 -4483882 2939062 -2944341

6 -4144808 3288193 -4297756

1 -1137363 4818065 -3661317

6 -4592125 3304093 -6692479

6 -4965461 2960421 -5411602

1 -5230192 3033332 -7528509

1 -5889336 2419028 -5247394

6 -3383902 4000507 -6931407

6 -2558158 4317617 -5878300

1 -3106934 4271580 -7945694

1 -1618929 4837139 -6048566

6 -8237878 5035575 -3698268

6 -7048920 4398367 -3419723

1 -8224138 6047042 -4093506

1 -6112230 4913186 -3594006

6 -9476339 4391415 -3467621

6 -9496476 3124244 -2934257

1 -10405029 4904468 -3698408

1 -10439466 2624154 -2730211

8 -3798864 2660448 -0668610

8 -4734790 0473566 -1589634

15 -3718456 1042825 -0440358

8 -2355702 0505792 -0931741

8 -4150297 0717963 0952847

1 -3503598 -0848457 1798485

6 -1380010 4187054 -1069617

6 0004096 4138423 -1284900

6 -1844502 4653818 0170918

6 0896454 4571273 -0303427

6 -0946528 5071296 1151703

6 0430751 5045202 0921557

6 -7239374 -0788653 -0929843

6 -6972695 -0905067 0441904

6 -7688732 -1912935 -1629843

6 -7182324 -2120084 1095247

6 -7868351 -3133428 -0973288

6 -7629160 -3241480 0394011

1 -6594251 -0052011 0993486

1 -7896900 -1836601 -2692033

1 -7774075 -4186831 0901892

1 0390747 3748328 -2219524

1 -2907605 4705904 0366526

1 1124485 5375821 1685449

6 -1464798 5522994 2491392

6 2369614 4604314 -0613984

9 3125940 4516535 0505813

9 -0707105 6507791 3021253

9 -2733495 5973374 2423948

9 -1459307 4505256 3395678

9 2737411 3605154 -1440068

9 2715737 5764263 -1223461

6 -6978799 -2211504 2584892

6 -8250528 -4345475 -1780504

9 -6016794 -1364555 3013860

9 -8107552 -1899877 3260363

9 -6622546 -3458123 2968017

S95

9 -9200896 -4054038 -2696816

9 -7185458 -4827291 -2464688

9 -8718250 -5346330 -1008527

6 -2247092 -1682234 3189599

7 -3092856 -1722919 2154797

6 -3446046 -2908265 1460987

6 -3820278 -2831808 0112152

6 -3469815 -4151674 2109395

6 -4189653 -3980665 -0583814

1 -3819267 -1878863 -0402159

6 -3821077 -5303516 1411603

1 -3239742 -4228520 3165890

6 -4176105 -5214094 0066112

1 -4493282 -3915700 -1621979

1 -3837368 -6261630 1918082

35 -4668934 -6791651 -0884213

1 -1855974 -2637245 3515740

6 -2159309 -0574816 4123528

6 -1541293 -0822150 5370157

6 -2638723 0722045 3844639

6 -1424802 0192258 6317017

1 -1157365 -1815078 5588093

6 -2507671 1730546 4795113

1 -3106203 0946055 2891855

6 -1908031 1472236 6031385

1 -0956021 -0015042 7274102

1 -2860038 2729452 4561625

1 -1811327 2265957 6765884

45 4168104 -0304032 0440620

8 4736092 1681357 0064352

6 5796275 1929035 -0566556

8 6609558 1036123 -1011255

45 6194746 -0990283 -0683995

8 5673388 -2941678 -0300292

6 4585926 -3172731 0323678

8 3765199 -2300358 0747663

8 3205737 -0416044 -1398088

6 3875940 -0755345 -2423187

8 5115739 -1041628 -2451805

8 5261726 -0246099 2210351

6 6495742 -0556739 2178585

8 7160928 -0884787 1146441

6 4230981 -4623931 0556970

1 3844719 -5047429 -0376396

1 3467477 -4711532 1330247

1 5127145 -5185580 0829607

6 7236566 -0568303 3498486

1 6771083 0119111 4206362

1 8286894 -0314760 3346017

1 7188451 -1579165 3917712

6 3128886 -0857939 -3736134

1 3768557 -0531580 -4558384

1 2212939 -0266631 -3703401

1 2866967 -1906656 -3913446

6 6155944 3370785 -0838366

1 7182133 3563841 -0513483

1 5464047 4037101 -0326790

S96

1 6110178 3555780 -1916413

6 10265433 -2694039 -3324282

1 10589997 -2968679 -2310160

8 9112928 -3417099 -3710472

1 8403016 -3183806 -3090512

6 10072941 -1173417 -3356176

1 11003466 -0715964 -2990296

8 9784150 -0778806 -4687968

1 9793517 0187108 -4717976

6 8918112 -0735256 -2453195

8 8195586 -1539314 -1863297

8 8774890 0575426 -2426740

1 7969756 0848571 -1895379

6 11412325 -3070122 -4276221

8 12525038 -2618611 -4144611

8 11075881 -3939091 -5236532

1 10123238 -4126459 -5127511

-----------------------------------------------------------------------------

Type-I Transition State

re-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2784146 cm-1)

Electronic energy=-73638429955

Zero-point correction= 0971560 (HartreeParticle)

Thermal correction to Energy= 1049070

Thermal correction to Enthalpy= 1050014

Thermal correction to Gibbs Free Energy= 0846849

Sum of electronic and zero-point Energies= -7362871435

Sum of electronic and thermal Energies= -7362793926

Sum of electronic and thermal Enthalpies= -7362792982

Sum of electronic and thermal Free Energies= -7362996147

Cartesian Coordinates

6 -1381699 -3597644 -0981376

6 -0087846 -3062377 -1185351

8 0059011 -1820680 -1465732

8 0967066 -3885002 -1036923

6 2278877 -3374187 -1315670

1 2304925 -2885990 -2293439

1 2597351 -2666572 -0548757

1 2935732 -4241490 -1314246

7 -2414625 -2639493 -1187106

6 -3392536 -2741879 -2155422

8 -3730788 -3749206 -2745748

8 -3963121 -1515209 -2309142

1 -2124099 -1683002 -1023515

6 -1747738 -4997276 -0744770

6 -3032768 -5303057 -0236257

6 -0869905 -6082276 -0966278

6 -3404683 -6608937 0064126

1 -3751735 -4504025 -0096733

6 -1253418 -7389742 -0671025

1 0112195 -5899212 -1377934

6 -2516094 -7666877 -0145868

S97

1 -4399569 -6802250 0456194

1 -0554202 -8199878 -0860880

1 -2808049 -8687241 0084317

6 -5149366 -1465834 -3139123

1 -5122559 -0472001 -3587216

1 -5066650 -2228261 -3915542

6 -6391156 -1658267 -2303168

6 -6959599 -0569655 -1629404

6 -6959701 -2929462 -2147279

6 -8078749 -0743638 -0814717

1 -6514946 0415464 -1744188

6 -8082389 -3104953 -1336337

1 -6506585 -3777001 -2653021

6 -8643070 -2013660 -0668502

1 -8505147 0107336 -0291783

1 -8519474 -4093565 -1225643

1 -9517589 -2150923 -0038438

1 1008407 -1055879 -1221384

1 -0552128 -0869725 1541452

6 1498373 -5380328 2517232

6 0319224 -4801105 2058745

6 0195773 -3396894 1976518

6 1284681 -2592169 2378341

6 2450553 -3182097 2849489

6 2567413 -4574694 2916111

1 1577568 -6461779 2572415

1 -0513319 -5428828 1761815

1 1217930 -1509772 2347324

1 3260417 -2550102 3191380

1 3485405 -5019394 3287824

6 -1080751 -2841241 1577302

1 -1932445 -3508014 1571906

7 -1340413 -1531231 1582589

6 -2608333 -0918371 1738792

6 -3817903 -1623368 1662893

6 -2620462 0449583 2047187

6 -5022198 -0969347 1901767

1 -3837515 -2670939 1390959

6 -3824984 1100515 2301928

1 -1682386 0994041 2098269

6 -5019213 0386253 2230205

1 -5957756 -1509895 1820832

1 -3831383 2151860 2558788

35 -6673087 1274263 2576337

6 5802023 2756655 -2142221

6 5985392 1461570 -1602126

6 5116792 0918764 -0674693

6 4021697 1722829 -0243202

6 3843635 3030828 -0660556

6 4712943 3561052 -1677319

1 6844441 0881358 -1927070

6 1888322 5924991 0934574

6 0574353 5485937 0649970

6 0302260 4243733 0102623

6 1422197 3414428 -0216624

6 2733257 3851092 -0097843

6 2995544 5100189 0560694

S98

1 -0244985 6166257 0859844

6 4504562 6750541 1525499

6 4305756 5546301 0886774

1 5513377 7065913 1775115

1 5154885 4919981 0640297

6 3408639 7579401 1864842

6 2127721 7172003 1574118

1 3582147 8529070 2361805

1 1275694 7791791 1840583

6 5372353 5293098 -3259970

6 4518715 4834370 -2280783

1 5197175 6265142 -3711480

1 3678216 5444417 -1973836

6 6470094 4510335 -3688812

6 6676014 3266171 -3140658

1 7137884 4888581 -4456886

1 7504287 2645508 -3472051

8 1188372 2151581 -0744097

8 3103504 1176557 0651410

15 1612737 0793668 0083148

8 0710996 0493434 1236716

8 1813125 -0256740 -1021880

6 -1109662 3877180 -0190995

6 -2135970 4354192 0640966

6 -1478506 3150443 -1335647

6 -3477622 4153970 0319170

6 -2824123 2934177 -1638403

6 -3834961 3443346 -0825040

6 5394681 -0441627 -0143897

6 5724767 -1477602 -1028369

6 5457996 -0693835 1235565

6 6126929 -2726535 -0549760

6 5874079 -1939343 1706027

6 6211759 -2964308 0819767

1 5671148 -1304486 -2097647

1 5201979 0089465 1939110

1 6536270 -3928785 1190948

1 -1887248 4881448 1555307

1 -0715483 2757320 -1995394

1 -4876594 3279976 -1068368

6 -3164670 2180082 -2898471

6 -4532600 4755775 1209691

9 -5762221 4278236 0944707

9 -4486919 1884389 -2969818

9 -2863088 2902247 -4000905

9 -2482557 1023029 -2987454

9 -4270133 4510060 2519994

9 -4582153 6100569 1077796

6 6431169 -3829186 -1529820

6 6054165 -2164720 3184172

9 7046520 -3356979 -2634430

9 7221715 -4779646 -0991771

9 5299443 -4448638 -1950954

9 7320234 -1915598 3578519

9 5245397 -1366947 3918937

9 5779450 -3445479 3531905

S99

-----------------------------------------------------------------------------

Type-II Transition State

re-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4400643 cm-1)

Electronic energy=-84969970739

Zero-point correction= 1184110 (HartreeParticle)

Thermal correction to Energy= 1284752

Thermal correction to Enthalpy= 1285696

Thermal correction to Gibbs Free Energy= 1031410

Sum of electronic and zero-point Energies= -8495812963

Sum of electronic and thermal Energies= -8495712322

Sum of electronic and thermal Enthalpies= -8495711378

Sum of electronic and thermal Free Energies= -8495965664

Cartesian Coordinates

6 -1756540 -1087735 2767448

6 -0650567 -1445928 1930180

8 -0266240 -0657159 1009507

8 -0028707 -2590692 2192290

6 0952095 -3087816 1259552

1 0539522 -3072891 0249385

1 1866130 -2496070 1306910

1 1147615 -4110304 1573098

7 -2527919 -0015434 2222982

6 -3234853 -0131419 1062038

8 -3275414 -1150662 0378637

8 -3895177 1014186 0815830

1 -2594261 0879919 2684090

6 -2462075 -1981640 3712667

6 -3700067 -1551728 4245830

6 -1969188 -3226252 4168859

6 -4401705 -2313557 5175547

1 -4126817 -0614356 3907898

6 -2681653 -3986826 5095903

1 -1032032 -3603738 3790122

6 -3898292 -3540462 5611530

1 -5352787 -1947581 5552617

1 -2275809 -4943884 5413204

1 -4447324 -4139257 6332230

6 -4872442 1019309 -0268285

1 -4850233 2048111 -0631811

1 -4532696 0355923 -1060664

6 -6242293 0647559 0241068

6 -7107422 1634564 0731260

6 -6662456 -0691223 0244019

6 -8370421 1297301 1218442

1 -6788361 2674319 0727799

6 -7925516 -1028040 0734412

1 -6000514 -1464220 -0136174

6 -8781075 -0037452 1221385

1 -9033100 2073271 1591636

1 -8242703 -2067301 0733559

1 -9765066 -0303250 1598046

1 0784817 -0629295 0509456

S100

45 -2574153 -3485802 -3726439

8 -1670066 -4992764 -2644744

6 -1527323 -4847309 -1389896

8 -1886610 -3835438 -0704666

45 -2853040 -2263872 -1669200

8 -3783436 -0782993 -2787123

6 -3899126 -0927685 -4048533

8 -3497772 -1926232 -4721114

8 -0762661 -2530137 -3982051

6 -0399891 -1669711 -3116594

8 -1020780 -1377235 -2043737

8 -4411801 -4371703 -3382643

6 -5053936 -4059145 -2330975

8 -4677887 -3231242 -1439210

6 -4592491 0189110 -4795926

1 -4217121 1152802 -4446637

1 -4438868 0082459 -5869922

1 -5665515 0149737 -4580836

6 -6396134 -4722859 -2112869

1 -7182272 -3961894 -2136170

1 -6585487 -5469903 -2883606

1 -6416840 -5186961 -1123142

6 0866690 -0894994 -3397278

1 1411291 -0713468 -2468752

1 1485792 -1423653 -4123211

1 0580877 0074855 -3819198

6 -0842186 -5974223 -0646529

1 -1183310 -6005702 0389500

1 -1039496 -6924421 -1145369

1 0240315 -5807431 -0650769

1 0710667 1441495 2816117

6 1444631 -2378264 6107080

6 0441606 -1560405 5592962

6 0739890 -0591044 4614371

6 2072717 -0448230 4178819

6 3068454 -1261338 4708299

6 2760851 -2233048 5665853

1 1198593 -3119128 6861850

1 -0575744 -1662814 5953226

1 2341460 0313277 3453969

1 4094045 -1117343 4391271

1 3549870 -2860129 6068088

6 -0332384 0289752 4163226

1 -1223786 0298323 4776815

7 -0091630 1411113 3460489

6 -0909124 2561696 3454210

6 -1882227 2796984 4440140

6 -0699350 3522330 2452330

6 -2656539 3954154 4400254

1 -2031181 2103960 5260626

6 -1463715 4684801 2423339

1 0066434 3349151 1702517

6 -2446747 4891312 3391478

1 -3407074 4130541 5162068

1 -1302702 5424028 1650056

35 -3508209 6475886 3348866

6 6303974 -0443783 -2983559

S101

6 6101033 -1359967 -1924673

6 5411901 -1017869 -0778264

6 4915333 0313300 -0666436

6 5147198 1277365 -1634694

6 5813664 0895126 -2853333

1 6504335 -2364281 -2020579

6 4917785 5109778 -1589509

6 3508996 5237433 -1580785

6 2658734 4157592 -1409632

6 3271557 2869863 -1282114

6 4631881 2666207 -1461349

6 5501678 3805168 -1533499

1 3094389 6228149 -1734903

6 7711144 4825862 -1590938

6 6919202 3700345 -1527797

1 8792249 4724256 -1572340

1 7376003 2719963 -1457075

6 7131063 6114271 -1675498

6 5762475 6250233 -1675404

1 7768498 6991494 -1731497

1 5304548 7234421 -1728455

6 6606227 1351499 -5114302

6 5970003 1768863 -3965851

1 6704784 2037141 -5950765

1 5571530 2774035 -3913747

6 7125281 0039908 -5220604

6 6970882 -0839072 -4174814

1 7629711 -0271817 -6130145

1 7345209 -1856804 -4246571

8 2467192 1762315 -1063594

8 4192232 0657122 0470294

15 2571137 0912355 0347093

8 2116206 1683075 1545349

8 1895623 -0420640 0005559

6 1184721 4364370 -1463371

6 0635976 5615712 -1123549

6 0304623 3380648 -1942637

6 -0718871 5883261 -1302904

6 -1060788 3641841 -2077140

6 -1585669 4894413 -1774972

6 5254984 -2046423 0285609

6 4699228 -3291188 -0031552

6 5770508 -1849872 1576307

6 4666472 -4320823 0913707

6 5755391 -2888503 2506359

6 5201025 -4130606 2184187

1 4288990 -3454636 -1022682

1 6204760 -0892893 1842085

1 5186285 -4932001 2912432

1 1270602 6398061 -0725878

1 0680906 2405206 -2216471

1 -2640843 5098577 -1908091

6 -1957752 2512580 -2518792

6 -1270749 7239424 -0947673

9 -2244301 7617383 -1801606

9 -3214242 2939411 -2797870

9 -1487317 1905098 -3633677

S102

9 -2052735 1571204 -1562877

9 -1816744 7251677 0294673

9 -0316197 8193653 -0963641

6 4037948 -5633551 0527848

6 6427956 -2716178 3842740

9 4583830 -6133603 -0599689

9 4159052 -6565064 1492653

9 2708528 -5485850 0277138

9 7701647 -3161594 3820612

9 6468292 -1419595 4227325

9 5789035 -3406806 4817901

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-si-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1768246 cm-1)

Electronic energy=-91044156706

Zero-point correction= 1302229 (HartreeParticle)

Thermal correction to Energy= 1414497

Thermal correction to Enthalpy= 1415441

Thermal correction to Gibbs Free Energy= 1132657

Sum of electronic and zero-point Energies= -9103113441

Sum of electronic and thermal Energies= -9103001174

Sum of electronic and thermal Enthalpies= -9103000229

Sum of electronic and thermal Free Energies= -9103283014

Cartesian Coordinates

6 -0729224 -2053327 3018850

6 -0477243 -0722265 2556942

8 -0682759 -0438769 1326286

8 -0110088 0187450 3443608

6 0353257 1481941 2998802

1 1120164 1350267 2234064

1 -0473817 2076971 2613789

1 0777580 1946772 3884949

7 -0858176 -2992462 1947467

6 0210273 -3329633 1163939

8 1345103 -2893095 1322925

8 -0163890 -4229511 0236704

1 -1758333 -3326450 1635090

6 -0276520 -2620607 4313959

6 -0487434 -3999642 4540873

6 0316426 -1881039 5360351

6 -0133519 -4605035 5743286

1 -0914956 -4605211 3749346

6 0676982 -2496155 6559583

1 0507177 -0826413 5234377

6 0452174 -3856745 6766265

1 -0308094 -5669234 5875426

1 1143426 -1898374 7338100

1 0735081 -4327922 7702914

6 0891892 -4830312 -0573990

1 0380926 -5095297 -1501254

1 1650507 -4079589 -0786862

S103

6 1469731 -6049515 0099885

6 0851945 -7298575 -0048577

6 2622765 -5948447 0892323

6 1370915 -8429821 0581190

1 -0040246 -7383891 -0664761

6 3141327 -7081479 1522529

1 3107440 -4984670 1018028

6 2518632 -8321844 1369692

1 0884300 -9392946 0454273

1 4034655 -6994011 2134874

1 2927132 -9201588 1859508

1 -0881942 0576466 0954511

45 5038687 -0232035 -0390517

8 5069962 0782397 1411330

6 4200485 0500804 2296429

8 3276753 -0368768 2193522

45 3155851 -1496595 0449234

8 3167478 -2514328 -1363140

6 4015881 -2203772 -2259305

8 4909978 -1305043 -2158362

8 3683599 1146058 -1181202

6 2420784 0926651 -1052921

8 1926238 -0022558 -0389093

8 6273391 -1672799 0406731

6 5754424 -2659115 1020376

8 4511114 -2861338 1201249

6 3957802 -2987895 -3551368

1 2919982 -3081981 -3877419

1 4561259 -2505716 -4320659

1 4344120 -3996856 -3372833

6 6699367 -3697497 1582783

1 6541887 -4646684 1061340

1 7735331 -3380995 1462396

1 6473649 -3860769 2639857

6 1472699 1850283 -1776375

1 0566198 1993268 -1184559

1 1948898 2805280 -2004839

1 1188008 1365842 -2717299

6 4258156 1301385 3580102

1 3772379 0755105 4389738

1 5296458 1521783 3834685

1 3738287 2254545 3435497

1 -3638762 -0748426 1593464

6 -2821207 0462823 6465105

6 -2733173 -0609943 5581232

6 -3062156 -0445222 4221467

6 -3499865 0816154 3772610

6 -3595668 1877907 4666003

6 -3250494 1710698 6010482

1 -2565624 0318956 7510587

1 -2415737 -1581926 5941834

1 -3793688 0967549 2738835

1 -3966240 2833596 4316085

1 -3328983 2549942 6694195

6 -3015074 -1620372 3349041

1 -2991583 -2573465 3861786

7 -3602861 -1623289 2135266

S104

6 -4162603 -2745393 1486685

6 -4286091 -4002938 2101415

6 -4664125 -2565514 0186970

6 -4883770 -5061841 1420983

1 -3937903 -4175870 3113471

6 -5273171 -3621101 -0484083

1 -4577606 -1591043 -0284324

6 -5376335 -4867844 0132809

1 -4973627 -6030054 1900030

1 -5665641 -3478290 -1482417

35 -6200950 -6317623 -0791658

6 -1874457 6384241 -2266979

6 -1617469 6308993 -0877349

6 -2097728 5275924 -0098172

6 -2897274 4275545 -0723336

6 -3234887 4326019 -2067386

6 -2679504 5373849 -2885417

1 -1021116 7090212 -0413942

6 -5887696 2474731 -4149089

6 -5289448 1191871 -4159515

6 -4181305 0881565 -3390892

6 -3625094 1934137 -2598265

6 -4063173 3247398 -2680659

6 -5270453 3529484 -3403798

1 -5718621 0436701 -4810715

6 -7065546 5023615 -4092574

6 -5899851 4803918 -3391867

1 -7536832 6001478 -4059156

1 -5459566 5604336 -2808392

6 -7658725 3986887 -4851886

6 -7079065 2739810 -4878243

1 -8574056 4176901 -5404178

1 -7530863 1932129 -5448107

6 -2288532 6452129 -5038452

6 -2846673 5433596 -4297700

1 -2427793 6468987 -6115419

1 -3412395 4659155 -4799481

6 -1530860 7471310 -4415292

6 -1326069 7431412 -3056345

1 -1103385 8271414 -5011960

1 -0729748 8194695 -2563458

8 -2549284 1648834 -1773510

8 -3367478 3228220 0057087

15 -2729348 1719637 -0132125

8 -3716716 0727471 0400468

8 -1293661 1712003 0389370

6 -3574040 -0474092 -3468782

6 -4375524 -1595151 -3745153

6 -2190145 -0677373 -3346281

6 -3813581 -2860376 -3907705

6 -1637628 -1951601 -3479121

6 -2438297 -3053938 -3767915

6 -1763805 5259992 1352242

6 -0422757 5286014 1751575

6 -2760176 5329432 2337420

6 -0081799 5383868 3103657

6 -2413145 5452280 3682569

S105

6 -1072744 5475339 4077153

1 0357861 5226787 1000651

1 -3804754 5309113 2048669

1 -0809327 5564496 5123968

1 -5451284 -1487249 -3818981

1 -1538265 0159605 -3139716

1 -2005616 -4041246 -3871345

6 -0160530 -2116125 -3227407

6 -4692284 -4023957 -4285992

9 -4756360 -4183332 -5626435

9 0301430 -3312858 -3665386

9 0566332 -1156445 -3850927

9 0122312 -2029944 -1914422

9 -4242612 -5184018 -3768624

9 -5966315 -3849230 -3852608

6 1373278 5351078 3488334

6 -3483840 5658436 4721423

9 2116027 6156720 2703339

9 1575398 5717444 4767942

9 1888738 4096845 3347596

9 -3695257 6968449 4965990

9 -4669312 5131218 4337536

9 -3151759 5087405 5904246

6 9192116 2082948 -2325915

1 9325259 2364769 -1271262

8 9299769 0684416 -2504464

1 8582150 0270046 -1998467

6 7852466 2660215 -2797103

1 7859429 3735891 -2570426

8 7717544 2418876 -4188837

1 6944677 2908229 -4500553

6 6671537 2010522 -2073480

8 6808157 1057953 -1303677

8 5519558 2556292 -2407419

1 4747159 2076786 -1983178

6 10325946 2758463 -3114415

8 10487789 3955556 -3099488

8 11110618 1914741 -3794219

1 10751646 1017188 -3652445

-----------------------------------------------------------------------------

Type-I Transition State

si-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2593188 cm-1)

Electronic energy=-73638427995

Zero-point correction= 0970946 (HartreeParticle)

Thermal correction to Energy= 1048517

Thermal correction to Enthalpy= 1049461

Thermal correction to Gibbs Free Energy= 0844975

Sum of electronic and zero-point Energies= -7362871854

Sum of electronic and thermal Energies= -7362794283

Sum of electronic and thermal Enthalpies= -7362793339

Sum of electronic and thermal Free Energies= -7362997825

Cartesian Coordinates

S106

6 -2800679 1705723 -1962406

6 -1635670 1013163 -2406652

8 -1095178 0072329 -1746774

8 -1103308 1436994 -3568467

6 -0083840 0642335 -4195919

1 -0006892 1031312 -5211625

1 -0381730 -0407247 -4218971

1 0873406 0749539 -3683483

7 -3500751 1058881 -0896436

6 -4365457 0012957 -1124538

8 -4359017 -0736959 -2082540

8 -5258369 -0050101 -0098697

1 -3739834 1597780 -0075950

6 -3539355 2749118 -2696161

6 -3024062 3483046 -3794226

6 -4839641 3106478 -2256865

6 -3767288 4491801 -4405421

1 -2042547 3252379 -4176840

6 -5571937 4118622 -2870243

1 -5295757 2569035 -1433674

6 -5043878 4824646 -3952646

1 -3336100 5021674 -5251132

1 -6568223 4348806 -2501847

1 -5617432 5610470 -4435348

6 -6246319 -1100909 -0187429

1 -5734933 -2066949 -0183813

1 -6786783 -1008833 -1133773

6 -7168671 -0971395 0996508

6 -6658270 -1061205 2299211

6 -8541318 -0775384 0816471

6 -7506690 -0950917 3398902

1 -5592512 -1210379 2443006

6 -9395618 -0676919 1917558

1 -8944508 -0699268 -0190429

6 -8879011 -0761728 3210459

1 -7094115 -1008778 4401731

1 -10460690 -0527668 1763679

1 -9540588 -0679610 4068348

1 0149169 -0257244 -1757814

6 5781532 -1735881 2801043

6 5693144 -0372019 2431344

6 4922529 0051826 1366037

6 4225630 -0938707 0616046

6 4338855 -2297003 0873935

6 5090368 -2720353 2023300

1 6252657 0360740 3006106

6 3572880 -5198099 -1554244

6 2169689 -5031500 -1663931

6 1503082 -4009403 -1019472

6 2270028 -3132620 -0201857

6 3634447 -3267896 -0012079

6 4329721 -4299156 -0733161

1 1607670 -5725624 -2282817

6 6367397 -5444541 -1423449

6 5744340 -4445039 -0708885

1 7449525 -5531722 -1392872

S107

1 6338305 -3751783 -0125628

6 5613730 -6354178 -2202086

6 4245782 -6227729 -2266810

1 6118163 -7140667 -2755305

1 3655729 -6907742 -2875494

6 5867510 -4433693 3571972

6 5143612 -4074114 2456585

1 5886937 -5472755 3887282

1 4595388 -4828098 1904813

6 6580522 -3463447 4315468

6 6533552 -2142263 3936869

1 7151827 -3763245 5188828

1 7061415 -1383640 4508625

8 1609176 -2080514 0433410

8 3408632 -0512957 -0431903

15 1786628 -0584145 -0204974

8 1236336 -0565015 -1648573

8 1258550 0422160 0764011

1 -0103457 1578848 0547931

6 0044885 -3799810 -1206577

6 -0489148 -3711893 -2496531

6 -0820008 -3680480 -0109578

6 -1853973 -3486033 -2685856

6 -2182304 -3469731 -0307105

6 -2710486 -3359490 -1595975

6 4867747 1498314 1026415

6 4632365 2444792 2032250

6 5130851 1953579 -0274448

6 4669706 3811379 1748968

6 5179651 3320398 -0547459

6 4948394 4259210 0459587

1 4412209 2111642 3040507

1 5308140 1239924 -1070207

1 4983063 5319761 0242261

1 0168014 -3795292 -3355499

1 -0427972 -3756838 0897174

1 -3759276 -3146078 -1755025

6 -3090774 -3304359 0880208

6 -2379871 -3304551 -4085316

9 -1752687 -4131603 -4957282

9 -4290137 -3898265 0682502

9 -2561901 -3823715 2009156

9 -3347485 -1995064 1138517

9 -3699478 -3549418 -4170227

9 -2173405 -2044066 -4536838

6 4350976 4802988 2837900

6 5562548 3792531 -1925102

9 4814044 4388722 4037875

9 4892426 6014265 2587065

9 3018256 4983236 2971434

9 4999887 4985380 -2223307

9 6898271 3942603 -2052106

9 5172582 2914787 -2881041

6 0073264 5431945 -2803951

6 -0785814 4791739 -1914477

6 -0362984 3645025 -1210498

6 0942847 3155153 -1424855

S108

6 1785170 3788971 -2329848

6 1357119 4929463 -3019266

1 -0263548 6319426 -3330821

1 -1786447 5178924 -1755554

1 1302409 2293492 -0874232

1 2778220 3393368 -2504625

1 2029871 5424784 -3712952

6 -1297173 3036097 -0284559

1 -2246186 3540984 -0146680

7 -0967141 2138217 0641448

6 -1764628 1781156 1756197

6 -2647223 2690896 2357074

6 -1622740 0493201 2290798

6 -3402487 2304850 3462915

1 -2727461 3709875 1992619

6 -2369305 0111313 3400490

1 -0931536 -0200779 1827957

6 -3258750 1017337 3977783

1 -4082032 3007695 3930621

1 -2269411 -0890319 3801390

35 -4275008 0496219 5507689

-----------------------------------------------------------------------------

Type-II Transition State

si-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2314139 cm-1)

Electronic energy=-84969971643

Zero-point correction= 1183515 (HartreeParticle)

Thermal correction to Energy= 1284306

Thermal correction to Enthalpy= 1285250

Thermal correction to Gibbs Free Energy= 1029013

Sum of electronic and zero-point Energies= -8495813649

Sum of electronic and thermal Energies= -8495712858

Sum of electronic and thermal Enthalpies= -8495711914

Sum of electronic and thermal Free Energies= -8495968151

Cartesian Coordinates

6 1095266 -2358465 -0721659

6 0299557 -1370893 -1372039

8 -0249292 -0406338 -0753931

8 0115413 -1535097 -2696879

6 -0480282 -0469384 -3450551

1 -0283649 -0713728 -4494834

1 -0017460 0487087 -3195893

1 -1556488 -0414307 -3279339

7 1490052 -2014819 0610284

6 2588996 -1250962 0878380

8 3140807 -0522273 0059104

8 2958230 -1409143 2162841

1 1142652 -2530517 1405677

6 1820282 -3476935 -1347037

6 1715700 -3856473 -2708085

6 2648739 -4289063 -0530694

6 2401867 -4963454 -3207302

S109

1 1104688 -3273792 -3378846

6 3322383 -5396949 -1034606

1 2777511 -4037754 0515829

6 3207332 -5748402 -2381830

1 2299445 -5211771 -4260818

1 3948114 -5985024 -0368337

1 3735020 -6611455 -2777253

6 4084779 -0609746 2629663

1 3822520 0445659 2545636

1 4942151 -0806845 1986071

6 4362173 -1002862 4055656

6 3882561 -0231966 5120991

6 5109750 -2155112 4334810

6 4145763 -0603644 6440613

1 3308542 0665685 4911689

6 5371554 -2530721 5651962

1 5488107 -2756390 3511675

6 4889694 -1753794 6708396

1 3770248 0004797 7258393

1 5954739 -3424655 5855246

1 5096177 -2042667 7735170

1 -1310889 0261094 -1092916

45 6966838 1036413 -2244830

8 7025137 -0783908 -3219639

6 6160276 -1667735 -2916446

8 5233822 -1546458 -2053488

45 5068111 0223114 -1003695

8 5045516 2053039 0003225

6 5916660 2931252 -0306198

8 6818311 2811886 -1193023

8 5657530 1744703 -3671276

6 4410417 1558117 -3502420

8 3865493 0974851 -2512251

8 8199835 0279023 -0763843

6 7670754 -0327269 0217263

8 6422578 -0508855 0401150

6 5855071 4249263 0435285

1 5092712 4881063 -0030914

1 6816583 4760713 0378741

1 5570739 4083261 1476614

6 8606824 -0918663 1248886

1 8125431 -0952209 2227673

1 9532072 -0342383 1293141

1 8854706 -1943753 0952368

6 3480458 2097140 -4567353

1 2971654 2982324 -4175138

1 2718870 1350413 -4804358

1 4040202 2367899 -5462922

6 6256499 -2993567 -3638371

1 6391778 -2819619 -4708695

1 5366653 -3595957 -3454845

1 7140171 -3530435 -3277892

6 -7899219 1717215 1767059

6 -7832018 0540202 0982277

6 -6812090 0319178 0077916

6 -5817069 1327895 -0060198

6 -5885079 2545260 0598312

S110

6 -6916785 2742393 1579281

1 -8613971 -0205914 1092993

6 -4217581 5857161 -0442681

6 -2865343 5509055 -0210355

6 -2489331 4246958 0208219

6 -3524761 3296115 0444319

6 -4869280 3593233 0296982

6 -5243846 4886443 -0206003

1 -2100954 6264155 -0370296

6 -6894117 6495063 -0998018

6 -6585553 5241586 -0517036

1 -7925451 6740438 -1233865

1 -7372876 4510170 -0381091

6 -5881967 7464261 -1194135

6 -4571379 7147112 -0924349

1 -6141602 8450120 -1567830

1 -3781072 7875108 -1087014

6 -7975230 4030289 3356046

6 -6980112 3892576 2413521

1 -7997993 4913478 3987592

1 -6225034 4662897 2312023

6 -8964327 3030946 3514905

6 -8922851 1897915 2736456

1 -9745986 3156612 4258015

1 -9666937 1115308 2858459

8 -3168558 2019148 0874371

8 -4728555 1072781 -0900117

15 -3315176 0740469 -0139097

8 -2262704 0846231 -1265250

8 -3351300 -0510090 0676537

1 -2271150 -1908866 0741172

6 -1053884 3913978 0384104

6 -0119458 4325218 -0575980

6 -0589531 3225870 1512106

6 1236372 4039026 -0421064

6 0767023 2938437 1656936

6 1694979 3325073 0687905

6 -6820748 -0913044 -0753489

6 -6980763 -2170801 -0156327

6 -6783743 -0833710 -2152392

6 -7118670 -3317340 -0939708

6 -6940414 -1981875 -2930323

6 -7108275 -3230683 -2331691

1 -7000621 -2252264 0924753

1 -6668902 0130590 -2634360

1 -7242702 -4118108 -2937663

1 -0455766 4848146 -1463790

1 -1286521 2918936 2281351

1 2743489 3060440 0779904

6 1210031 2148754 2857893

6 2221272 4562636 -1432915

9 2760306 5741371 -1028067

9 2479467 2448270 3223545

9 0419687 2374146 3934209

9 1171049 0815861 2628903

9 3248639 3716286 -1632015

9 1643452 4790031 -2636160

S111

6 -7230039 -4665492 -0275548

6 -6906023 -1857322 -4430842

9 -7847247 -4582574 0923099

9 -7924623 -5540854 -1033765

9 -6012675 -5210089 -0055780

9 -7452784 -2926811 -5043043

9 -7562210 -0758159 -4856103

9 -5631689 -1747456 -4890744

6 -1758688 -5228767 -3131508

6 -1226794 -4899478 -1888076

6 -1727848 -3796627 -1164769

6 -2777356 -3032648 -1718802

6 -3287939 -3358319 -2969471

6 -2782962 -4455319 -3678142

1 -1366355 -6083118 -3674169

1 -0422309 -5493707 -1468529

1 -3196467 -2196940 -1168959

1 -4079861 -2757739 -3400567

1 -3193514 -4704469 -4652304

6 -1128850 -3510000 0121807

1 -0384243 -4211468 0481963

7 -1616628 -2660062 1020544

6 -1201550 -2593853 2376165

6 -0854485 -3748024 3092652

6 -1167159 -1343373 3007674

6 -0450249 -3647030 4422734

1 -0927969 -4727350 2630655

6 -0764722 -1242726 4335331

1 -1436172 -0457260 2446715

6 -0407517 -2395335 5035586

1 -0186451 -4537266 4981700

1 -0708113 -0270568 4810368

35 0135718 -2262361 6858031

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-re-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2105552 cm-1)

Electronic energy=-91044139456

Zero-point correction= 1300067 (HartreeParticle)

Thermal correction to Energy= 1412923

Thermal correction to Enthalpy= 1413867

Thermal correction to Gibbs Free Energy= 1125800

Sum of electronic and zero-point Energies= -9103113879

Sum of electronic and thermal Energies= -9103001023

Sum of electronic and thermal Enthalpies= -9103000078

Sum of electronic and thermal Free Energies= -9103288146

Cartesian Coordinates

6 -0036755 -2199445 -1379707

6 -0650497 -0948254 -1674418

8 -1193964 -0216686 -0788737

8 -0669550 -0586313 -2973536

6 -1068726 0748205 -3316519

S112

1 -0752490 0884082 -4351161

1 -0570052 1477730 -2673709

1 -2150108 0872376 -3240377

7 0185772 -2436942 0013325

6 1316791 -2027375 0659496

8 2102328 -1193589 0224157

8 1433958 -2677811 1835031

1 -0366192 -3107609 0527654

6 0678770 -3084156 -2313580

6 0746805 -2904496 -3717867

6 1317593 -4241225 -1797758

6 1421136 -3812379 -4533882

1 0280299 -2043061 -4168489

6 1981198 -5146115 -2619877

1 1302199 -4425967 -0729822

6 2043506 -4941407 -4000728

1 1455973 -3628405 -5604916

1 2457685 -6015730 -2174746

1 2562240 -5646695 -4643641

6 2559103 -2303895 2679993

1 2448812 -1257110 2968039

1 3479688 -2407400 2104941

6 2550989 -3213695 3879238

6 2047257 -2777488 5110042

6 3050917 -4519024 3775249

6 2043106 -3628502 6216841

1 1664522 -1765186 5199216

6 3044361 -5372540 4877703

1 3446906 -4862880 2822783

6 2540092 -4927436 6102419

1 1651507 -3277031 7167184

1 3436188 -6381690 4784761

1 2537813 -5589976 6963442

1 -2130196 0673180 -0946024

45 6435347 0672450 -0647385

8 6585781 -0662682 -2253660

6 5631180 -1501573 -2464629

8 4586546 -1586111 -1770881

45 4287284 -0319574 -0136089

8 4163979 0985038 1476163

6 5119346 1803651 1675910

8 6170034 1916782 0969410

8 5447896 2005908 -1879419

6 4183903 1910088 -2000917

8 3435383 1067709 -1414549

8 7322292 -0725631 0602277

6 6582429 -1581106 1182199

8 5317789 -1669687 1076511

6 4983441 2750139 2848319

1 4414027 3628125 2527450

1 5967346 3078612 3185452

1 4440966 2266890 3663356

6 7272287 -2610134 2051630

1 8207559 -2209202 2444689

1 7504298 -3489804 1441198

1 6614300 -2923644 2863873

6 3503102 2903375 -2917395

S113

1 2945549 3619776 -2307662

1 2788015 2382331 -3558676

1 4238293 3436232 -3520890

6 5796799 -2446646 -3631302

1 5979959 -1873629 -4545018

1 4905243 -3062495 -3747702

1 6670240 -3084315 -3461610

6 -8874290 1976578 1626432

6 -8813817 1128894 0493176

6 -7703953 1082256 -0326299

6 -6606215 1930244 -0010007

6 -6640777 2849994 1025914

6 -7776709 2853299 1906684

1 -9670331 0501079 0263436

6 -4492892 6022808 1422164

6 -3235760 5413521 1649663

6 -3062427 4042922 1615624

6 -4216667 3239142 1384102

6 -5485263 3770735 1220667

6 -5640109 5199029 1184023

1 -2380508 6051217 1854245

6 -6971534 7213864 0859224

6 -6873964 5839973 0884457

1 -7923140 7680066 0621430

1 -7745507 5235696 0663771

6 -5844630 8024501 1133726

6 -4631162 7437655 1405781

1 -5938790 9106073 1116603

1 -3752873 8047397 1600325

6 -8942449 3610457 3907879

6 -7841934 3653903 3080594

1 -8965738 4225105 4802910

1 -7006278 4296385 3330519

6 -10040007 2769086 3608376

6 -10002118 1967809 2491315

1 -10902998 2750480 4267065

1 -10830939 1305013 2257397

8 -4064938 1853758 1352864

8 -5446328 1822689 -0783350

15 -4189412 1051336 -0069982

8 -2986661 1407766 -0972386

8 -4450970 -0391186 0216061

1 -3532208 -1846666 -0185528

6 -1711674 3456209 1799050

6 -0609132 4033295 1154851

6 -1491384 2353076 2634528

6 0672749 3512085 1328206

6 -0208130 1833039 2795884

6 0887218 2394588 2136398

6 -7705502 0198072 -1522250

6 -7970623 -1170935 -1391121

6 -7544165 0731992 -2807747

6 -8083522 -1983837 -2520435

6 -7678431 -0082139 -3933288

6 -7946346 -1444879 -3798939

1 -8089348 -1601109 -0402714

1 -7348218 1791541 -2930279

S114

1 -8058320 -2072633 -4674034

1 -0755695 4877764 0491125

1 -2321289 1902278 3163404

1 1878095 1962453 2230354

6 -0024282 0610158 3652217

6 1842009 4207870 0683739

9 2387313 5128454 1519288

9 1192834 0585412 4246929

9 -0952442 0531669 4634854

9 -0131966 -0529913 2932220

9 2828090 3352493 0354129

9 1483223 4867942 -0442904

6 -8303489 -3464025 -2344293

6 -7508090 0529880 -5298627

9 -9113868 -3724779 -1295119

9 -8858118 -4025016 -3439531

9 -7138985 -4110611 -2111720

9 -8004034 -0255396 -6275549

9 -8115468 1731221 -5386080

9 -6196400 0740038 -5586996

6 -2757703 -3530273 -4967567

6 -2388092 -3764086 -3646462

6 -2906982 -2964694 -2606038

6 -3808946 -1926101 -2922760

6 -4155987 -1688661 -4247428

6 -3634807 -2488583 -5271649

1 -2353736 -4156004 -5757220

1 -1694713 -4564185 -3411068

1 -4243608 -1317372 -2136986

1 -4833679 -0878919 -4489979

1 -3918290 -2298335 -6302688

6 -2478784 -3261254 -1255644

1 -1859106 -4140793 -1117988

7 -3001477 -2734924 -0153547

6 -2781648 -3231803 1158640

6 -2686053 -4607363 1411510

6 -2684915 -2317591 2216017

6 -2467478 -5062604 2710548

1 -2813015 -5325407 0607619

6 -2467925 -2772023 3512613

1 -2756819 -1257256 2009762

6 -2359002 -4142186 3752598

1 -2398516 -6125334 2911664

1 -2361224 -2061040 4323127

35 -2069010 -4768060 5529140

6 11129765 2652925 -1327485

1 10522311 3530025 -1593021

8 10960222 2300667 0031974

1 10023049 2082696 0160859

6 10769361 1524313 -2300075

1 10882088 1919784 -3320154

8 11636929 0427184 -2065052

1 11471998 -0231520 -2752770

6 9323545 1061536 -2108726

8 8590842 1520158 -1231551

8 8989882 0106370 -2954055

1 8068184 -0244335 -2769066

S115

6 12599877 3046109 -1544192

8 13007587 3426671 -2615738

8 13369320 2945694 -0453877

1 12800883 2602793 0262869

Optimized Cartesian Coordinates of Different Stationary Points obtained at

SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory --------------------------------------------------------------------------

1 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-6076894789

Zero-point correction= 0158461 (HartreeParticle)

Thermal correction to Energy= 0170114

Thermal correction to Enthalpy= 0171058

Thermal correction to Gibbs Free Energy= 0119751

Sum of electronic and zero-point Energies= -607531018

Sum of electronic and thermal Energies= -607519365

Sum of electronic and thermal Enthalpies= -607518421

Sum of electronic and thermal Free Energies= -607569728

Cartesian Coordinates

6 -0500481 0398522 -0025634

6 -1622374 -0552430 0019874

8 -1514461 -1764901 0055753

8 -2812317 0091897 0018189

7 -0849351 1667855 -0069895

7 -1125795 2770759 -0110500

6 0943497 0078310 -0007941

6 1393033 -1251534 -0103374

6 1901021 1105374 0101099

6 2758849 -1533107 -0089560

1 0670901 -2052761 -0182244

6 3261995 0811779 0111077

1 1588291 2142655 0181230

6 3701576 -0510159 0016462

1 3083605 -2567337 -0164227

1 3980199 1622493 0195908

1 4763375 -0737980 0025134

6 -3975008 -0754376 0051024

1 -3989576 -1358859 0961544

1 -4828109 -0075627 0036327

1 -4001095 -1413122 -0820615

--------------------------------------------------------------------------

2 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-515509185

Zero-point correction= 0161127 (HartreeParticle)

Thermal correction to Energy= 0171089

Thermal correction to Enthalpy= 0172034

S116

Thermal correction to Gibbs Free Energy= 0124321

Sum of electronic and zero-point Energies= -515348058

Sum of electronic and thermal Energies= -515338096

Sum of electronic and thermal Enthalpies= -515337151

Sum of electronic and thermal Free Energies= -515384864

Cartesian Coordinates

6 2785718 0020362 -0044737

8 3258884 -0839799 0677405

7 3499042 0987140 -0690328

1 4497887 0860220 -0738267

1 3055598 1533548 -1413053

8 1458533 0172522 -0294713

6 0593441 -0761946 0389081

1 0764554 -1769637 -0002165

1 0860158 -0771794 1451271

6 -0835670 -0332239 0180060

6 -1247569 0964941 0518520

6 -1780313 -1233180 -0322944

6 -2576630 1351021 0353243

1 -0519834 1672882 0905450

6 -3114998 -0850996 -0480703

1 -1470298 -2239269 -0594570

6 -3515445 0442310 -0144634

1 -2882587 2359700 0617059

1 -3837344 -1561827 -0872226

1 -4551970 0742775 -0270052

--------------------------------------------------------------------------

3 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-31275766493

Zero-point correction= 0193118 (HartreeParticle)

Thermal correction to Energy= 0205585

Thermal correction to Enthalpy= 0206529

Thermal correction to Gibbs Free Energy= 0151399

Sum of electronic and zero-point Energies= -3127383531

Sum of electronic and thermal Energies= -3127371065

Sum of electronic and thermal Enthalpies= -3127370121

Sum of electronic and thermal Free Energies= -3127425251

Cartesian Coordinates

6 -5765885 -1147995 -0366222

6 -4379032 -1273975 -0438014

6 -3546659 -0198467 -0088088

6 -4128210 1010309 0336068

6 -5511505 1133599 0406004

6 -6333749 0055526 0055948

1 -6401443 -1985572 -0638591

1 -3933287 -2209559 -0767060

1 -3477293 1836085 0604456

S117

1 -5955052 2069137 0734683

1 -7413938 0155869 0113050

6 -2091197 -0363344 -0171164

1 -1743722 -1353081 -0501418

7 -1270844 0582556 0106922

6 0113666 0351828 0077351

6 0712170 -0840064 0524730

6 0941398 1395452 -0371475

6 2096977 -0994831 0496328

1 0096270 -1637088 0929691

6 2323760 1242629 -0419694

1 0479824 2323253 -0694530

6 2891220 0044202 0014955

1 2551139 -1912219 0853966

1 2952177 2048711 -0781751

35 4794386 -0168647 -0026894

--------------------------------------------------------------------------

[Rh2(OAc)4] --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-11353681402

Zero-point correction= 0211337 (HartreeParticle)

Thermal correction to Energy= 0232395

Thermal correction to Enthalpy= 0233339

Thermal correction to Gibbs Free Energy= 0161258

Sum of electronic and zero-point Energies= -1135156804

Sum of electronic and thermal Energies= -1135135746

Sum of electronic and thermal Enthalpies= -1135134801

Sum of electronic and thermal Free Energies= -1135206882

Cartesian Coordinates

45 0002362 -0003583 1190141

45 0003548 -0002368 -1189636

8 -1437572 1460666 -1131699

6 -1856357 1867612 0000996

8 -1445566 1452189 1133307

6 -2951169 2903960 -0001737

1 -3916528 2397556 -0114752

1 -2959531 3458206 0937942

1 -2828253 3584797 -0846379

8 1444014 -1464964 -1131677

6 1861832 -1872893 0001047

8 1449980 -1458595 1133416

6 2956681 -2909054 -0001801

1 2966656 -3461817 0938710

1 2832121 -3591343 -0845047

1 3921698 -2402625 -0117531

8 1466213 1438510 -1130263

6 1872898 1856428 0002841

8 1457917 1444099 1134792

6 2908598 2951782 0000963

1 3461707 2960974 0941291

S118

1 3590532 2828769 -0842801

1 2401586 3916669 -0113250

8 -1450958 -1453947 1130448

6 -1868060 -1861342 -0002727

8 -1456360 -1445583 -1134589

6 -2961662 -2898952 -0000750

1 -2972135 -3449551 -0942519

1 -2834194 -3583144 0840551

1 -3927513 -2394927 0118155

--------------------------------------------------------------------------

(R)-PPA --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-32225798445

Zero-point correction= 0463833 (HartreeParticle)

Thermal correction to Energy= 0506646

Thermal correction to Enthalpy= 0507591

Thermal correction to Gibbs Free Energy= 0383915

Sum of electronic and zero-point Energies= -3222116012

Sum of electronic and thermal Energies= -3222073198

Sum of electronic and thermal Enthalpies= -3222072254

Sum of electronic and thermal Free Energies= -3222195929

Cartesian Coordinates

6 2198627 3452680 -1404470

6 3141225 2432234 -1129279

6 2808094 1298450 -0413653

6 1473954 1206591 0076958

6 0523969 2201190 -0083122

6 0863290 3340794 -0895534

1 4156053 2551781 -1497019

6 -2714863 2921395 1879895

6 -3488930 1814636 1452463

6 -2957378 0803537 0675990

6 -1599156 0937281 0267495

6 -0825497 2054515 0541008

6 -1359538 3049655 1433142

1 -4521556 1743731 1781817

6 -1144415 5064018 2787068

6 -0592188 4141123 1925859

1 -0535220 5883268 3157699

1 0445536 4238672 1630624

6 -2493097 4952402 3199967

6 -3259079 3899593 2756680

1 -2914817 5691398 3874684

1 -4291178 3791062 3078648

6 0299242 5418563 -2037908

6 -0074365 4347776 -1255223

1 -0438014 6169849 -2305335

1 -1100631 4264902 -0919451

6 1629101 5547139 -2502843

6 2556474 4579835 -2194226

S119

1 1909019 6401120 -3112351

1 3576950 4654048 -2560221

8 -1057617 -0079177 -0528304

8 1122691 0050236 0780165

15 0102714 -1016516 0106324

8 -0282808 -2065371 1070660

8 0770495 -1514820 -1262203

1 1049141 -2441922 -1192998

6 -3820463 -0330839 0238935

6 -3475038 -1670154 0468429

6 -5040752 -0050940 -0392383

6 -4332212 -2696163 0065659

6 -5891726 -1084146 -0788584

6 -5542752 -2415387 -0567256

6 3819396 0231735 -0183330

6 4649457 -0175663 -1238261

6 4007394 -0352528 1079392

6 5647845 -1128748 -1032615

6 5006436 -1305895 1275543

6 5833806 -1703105 0224185

1 4511304 0250815 -2225392

1 3388160 -0051126 1914888

1 6615898 -2436285 0384758

1 -2547928 -1917546 0974454

1 -5322725 0979093 -0583813

1 -6204510 -3216234 -0872750

6 -7166996 -0741775 -1510889

6 -3906823 -4123908 0289858

9 -3390397 -4306299 1523888

9 -8053951 -1759312 -1493248

9 -7776434 0336281 -0965204

9 -6939285 -0438276 -2810702

9 -4935178 -4989454 0149606

9 -2951193 -4500957 -0592285

6 6496235 -1586099 -2189609

6 5170863 -1952319 2626533

9 6607450 -0634596 -3142370

9 7746257 -1914904 -1796905

9 5974857 -2682193 -2789745

9 6464900 -2245513 2885584

9 4727142 -1160811 3625776

9 4483709 -3115152 2707724

-----------------------------------------------------------------------------

N2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-1095151359

Zero-point correction= 0005606(HartreeParticle)

Thermal correction to Energy= 0007967

Thermal correction to Enthalpy= 0008911

Thermal correction to Gibbs Free Energy= -0012843

Sum of electronic and zero-point Energies= -109509530

Sum of electronic and thermal Energies= -109507169

S120

Sum of electronic and thermal Enthalpies= -109506225

Sum of electronic and thermal Free Energies= -109527978

Cartesian Coordinates

7 0000000 0000000 0552487

7 0000000 0000000 -0552487

-----------------------------------------------------------------------------

4 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-17430592784

Zero-point correction= 0370258 (HartreeParticle)

Thermal correction to Energy= 0405169

Thermal correction to Enthalpy= 0406113

Thermal correction to Gibbs Free Energy= 0300726

Sum of electronic and zero-point Energies= -1742689020

Sum of electronic and thermal Energies= -1742654109

Sum of electronic and thermal Enthalpies= -1742653165

Sum of electronic and thermal Free Energies= -1742758552

Cartesian Coordinates

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1 -2936700 4530021 -0272483

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S121

1 -4394673 1267076 -0670489

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1 -6058558 -0324106 -1530594

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1 -5886636 -2748188 -0988324

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1 -0269229 -1325747 -4379545

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6 1735281 3262749 -2335882

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1 2646601 3248312 -2934439

6 0920376 -3750631 2013063

1 1423867 -4579131 1510508

1 1415782 -3592683 2977735

1 -0126061 -3997566 2197049

--------------------------------------------------------------------------

(4-5)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4091764 cm-1)

Hartree-Fock electronic energy HF=-17430425486

Zero-point correction= 0368013 (HartreeParticle)

Thermal correction to Energy= 0402712

Thermal correction to Enthalpy= 0403656

Thermal correction to Gibbs Free Energy= 0300358

Sum of electronic and zero-point Energies= -1742674536

Sum of electronic and thermal Energies= -1742639837

Sum of electronic and thermal Enthalpies= -1742638893

Sum of electronic and thermal Free Energies= -1742742191

Cartesian Coordinates

6 2096912 0963890 2061139

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45 0134545 0051480 0112362

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S122

8 3000691 0491492 1307301

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1 -4597641 1203641 0379377

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1 -3782378 -3562702 -0729527

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1 1817426 -4436654 1741734

1 1039894 -3505863 3041966

1 0036037 -4245347 1791218

--------------------------------------------------------------------------

5

--------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-16335570887

Zero-point correction= 0361019 (HartreeParticle)

Thermal correction to Energy= 0393502

Thermal correction to Enthalpy= 0394446

Thermal correction to Gibbs Free Energy= 0295607

Sum of electronic and zero-point Energies= -1633196070

Sum of electronic and thermal Energies= -1633163586

Sum of electronic and thermal Enthalpies= -1633162642

Sum of electronic and thermal Free Energies= -1633261481

S123

Cartesian Coordinates

6 1723786 0978877 2247477

8 0511296 0979907 1844001

45 0006499 0067010 0071676

8 0455255 1813438 -0931734

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1 1370662 -4448886 1916328

1 0528862 -3469439 3137180

1 -0398108 -4174164 1808673

S124

--------------------------------------------------------------------------

(5-6)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1733880 cm-1)

Hartree-Fock electronic energy HF=-2149069992

Zero-point correction= 0523919 (HartreeParticle)

Thermal correction to Energy= 0566906

Thermal correction to Enthalpy= 0567850

Thermal correction to Gibbs Free Energy= 0443738

Sum of electronic and zero-point Energies= -2148546073

Sum of electronic and thermal Energies= -2148503086

Sum of electronic and thermal Enthalpies= -2148502142

Sum of electronic and thermal Free Energies= -2148626254

Cartesian Coordinates

6 -0698123 0266225 -0549321

6 -1338170 -1027025 -0958484

8 -1756253 -1905260 -0220649

45 1315177 -0035992 -0077914

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S125

6 -2438026 3937235 -1872355

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--------------------------------------------------------------------------

6

--------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-21490884312

Zero-point correction= 0526514 (HartreeParticle)

Thermal correction to Energy= 0569365

Thermal correction to Enthalpy= 0570310

Thermal correction to Gibbs Free Energy= 0446159

Sum of electronic and zero-point Energies= -2148561917

Sum of electronic and thermal Energies= -2148519066

Sum of electronic and thermal Enthalpies= -2148518122

Sum of electronic and thermal Free Energies= -2148642272

Cartesian Coordinates

6 -1016297 0292325 -0122605

S126

6 -1551843 -0942773 -0742823

8 -1824735 -1945414 -0080645

45 1245297 -0085833 -0068312

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1 -1767935 4845557 0588863

1 -2018025 5330350 -1846451

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6 -7763078 -1582429 -0882268

1 -6309036 -3170807 -1013073

1 -8993594 0162802 -0577497

1 -8490900 -2086845 -1511356

S127

6 1644620 -3376849 2724004

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1 1170897 -4190134 2164238

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6 2347178 2355714 3345858

1 2178991 3371354 2971218

1 1511521 2105635 4005180

1 3284354 2330812 3902511

--------------------------------------------------------------------------

(6-7)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-11137489 cm-1)

Hartree-Fock electronic energy HF=-21490837804

Zero-point correction= 0522661 (HartreeParticle)

Thermal correction to Energy= 0565138

Thermal correction to Enthalpy= 0566082

Thermal correction to Gibbs Free Energy= 0441341

Sum of electronic and zero-point Energies= -2148561119

Sum of electronic and thermal Energies= -2148518643

Sum of electronic and thermal Enthalpies= -2148517698

Sum of electronic and thermal Free Energies= -2148642439

Cartesian Coordinates

6 -0343880 1619499 -0632070

6 0225825 2092355 -1884767

8 -0147280 1502515 -2943671

45 1223478 -0034128 -0084666

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S128

1 2468504 4134779 -2957955

1 1036212 3632110 -3909204

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6 -6416500 -1318797 -1264558

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1 -7568838 -3129439 -1437931

1 -7315488 -1426979 2505685

1 -8145540 -3203766 0978656

--------------------------------------------------------------------------

S129

(6-9)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1(-429039 cm-1)

Hartree-Fock electronic energy HF=-2149047189

Zero-point correction= 0525293 (HartreeParticle)

Thermal correction to Energy= 0567831

Thermal correction to Enthalpy= 0568775

Thermal correction to Gibbs Free Energy= 0444648

Sum of electronic and zero-point Energies= -2148521896

Sum of electronic and thermal Energies= -2148479358

Sum of electronic and thermal Enthalpies= -2148478414

Sum of electronic and thermal Free Energies= -2148602541

Cartesian Coordinates

7 2456318 0861501 1383715

6 2809063 -0105219 0279714

8 4126315 -0248443 0299216

6 1275865 1744518 1217362

6 0451288 1761860 2383970

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6 0013563 0614097 4447356

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S130

1 3600168 4059361 -2083591

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1 -1175258 0666516 -4573998

1 0230079 -0337040 -4189208

1 -1257000 -1081470 -4864389

--------------------------------------------------------------------------

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8506821 cm-1)

Hartree-Fock electronic energy HF=-53716994532

Zero-point correction= 0986962(HartreeParticle)

Thermal correction to Energy= 1073071

Thermal correction to Enthalpy= 1074016

Thermal correction to Gibbs Free Energy= 0853764

Sum of electronic and zero-point Energies= -5370712491

Sum of electronic and thermal Energies= -5370626382

Sum of electronic and thermal Enthalpies= -5370625438

Sum of electronic and thermal Free Energies= -5370845689

Cartesian Coordinates

6 0470461 -1977787 -0347376

6 0911142 -2508993 0903067

8 1105729 -1795553 1973424

S131

8 1204680 -3784427 0995406

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S132

6 -5917154 4138868 0073154

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6 6178211 -0066624 -0796035

6 5370467 0942288 -0197181

6 5534656 2296850 -0441439

6 6497817 2700428 -1431213

1 7784782 -0404378 -2162255

6 4304179 5272685 1694951

6 2907541 5129193 1498843

6 2377662 4086288 0766357

6 3291900 3161510 0186331

6 4668465 3284315 0270221

6 5207131 4339303 1086285

1 2240296 5861689 1944232

6 7066073 5494450 2158114

6 6596249 4475408 1358526

1 8130753 5572595 2358138

1 7291653 3757597 0940377

6 6176007 6435142 2727807

6 4823922 6321670 2501816

1 6561750 7236199 3351334

1 4127276 7026753 2947330

6 7580189 4385622 -2820380

6 6650788 4047836 -1860978

1 7672561 5420767 -3135999

1 6017732 4816846 -1435354

6 8409735 3399251 -3404158

6 8273957 2083216 -3028534

1 9140996 3682630 -4155247

1 8890696 1311481 -3481261

8 2759249 2070205 -0509241

8 4374897 0531936 0691468

15 2811608 0626570 0236214

8 1950065 0526520 1460459

8 2526896 -0392865 -0894768

1 1688944 -1143110 -0661098

6 0910081 3917318 0601570

6 0059839 3978115 1716055

6 0346979 3696524 -0660736

6 -1314003 3795275 1566732

6 -1029817 3511531 -0799428

6 -1871295 3543442 0310082

S133

6 5999473 -1509138 -0480136

6 5903171 -2444096 -1524018

6 5944457 -1970974 0840904

6 5763224 -3802157 -1247278

6 5803487 -3335691 1108294

6 5713567 -4260494 0071406

1 5914606 -2102667 -2552566

1 6009129 -1267632 1663173

1 5598429 -5316851 0284938

1 0477903 4142162 2702496

1 0981631 3669630 -1538924

1 -2931454 3344306 0203099

6 -1574792 3233376 -2173971

6 -2225064 3831494 2764973

9 -1593210 4271123 3875926

9 -2915178 3359654 -2238798

9 -1047939 4073743 -3097531

9 -1264461 1977289 -2585729

9 -3281822 4658340 2558527

9 -2739343 2616764 3055756

6 5610231 -4808051 -2355846

6 5773681 -3796569 2540674

9 6507956 -5813005 -2242757

9 4382675 -5388733 -2323546

9 5762793 -4263592 -3578134

9 6993791 -3738262 3117625

9 4953734 -3020955 3292897

9 5334743 -5069092 2658719

--------------------------------------------------------------------------

re-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -6232212 cm(-1)

Hartree-Fock electronic energy HF=-53716892615

Zero-point correction= 0987885 (HartreeParticle)

Thermal correction to Energy= 1074095

Thermal correction to Enthalpy= 1075039

Thermal correction to Gibbs Free Energy= 0854031

Sum of electronic and zero-point Energies= -5370701377

Sum of electronic and thermal Energies= -5370615166

Sum of electronic and thermal Enthalpies= -5370614222

Sum of electronic and thermal Free Energies= -5370835231

Cartesian Coordinates

6 -0356089 0304030 1469178

6 -0823426 -0964886 1018445

8 -0575387 -1448047 -0169430

8 -1506080 -1734682 1827772

6 -2010692 -3000364 1343796

1 -2339373 -3532705 2234988

1 -2850159 -2809257 0674295

1 -1235088 -3559760 0823841

7 -0391562 1282225 0411835

6 -1528035 1615629 -0268014

S134

8 -2602920 1038980 -0124646

8 -1272625 2623089 -1118907

1 0379887 1927361 0310922

6 -0678106 0767322 2859397

6 -0401230 -0056690 3966688

6 -1178384 2055733 3103068

6 -0650398 0381673 5264824

1 0009278 -1049569 3809476

6 -1419068 2495730 4406212

1 -1372916 2726647 2273689

6 -1161638 1661990 5493976

1 -0432315 -0276078 6102084

1 -1809790 3497080 4565956

1 -1348695 2005344 6507559

6 -2393199 3302561 -1760232

1 -2046022 3487856 -2779293

1 -3251696 2632635 -1793884

6 -2697498 4594163 -1043418

6 -1947107 5745954 -1317793

6 -3711075 4653143 -0076828

6 -2202848 6937813 -0639953

1 -1158153 5705655 -2064892

6 -3967195 5847455 0600890

1 -4298184 3765091 0141490

6 -3216192 6990675 0320463

1 -1615680 7824587 -0862092

1 -4755782 5884588 1347672

1 -3418233 7919118 0847607

45 -6938655 -0757369 -0793619

8 -6713166 -1661274 1037000

6 -5628423 -1482074 1679753

8 -4635610 -0790418 1284053

45 -4746112 0170631 -0525449

8 -4991220 1083164 -2359655

6 -6078303 0901985 -3001122

8 -7058857 0192142 -2611062

8 -6085452 -2378774 -1715615

6 -4822230 -2400193 -1873241

8 -4007843 -1506447 -1469357

8 -7701332 0909635 0133749

6 -6898190 1813918 0526523

8 -5629926 1786982 0397258

6 -6213555 1611354 -4326426

1 -6413376 2673280 -4145246

1 -5278015 1540123 -4886372

1 -7035346 1191699 -4907707

6 -7490189 3037390 1182371

1 -6915081 3299522 2073955

1 -7428903 3881110 0486121

1 -8535341 2868524 1443984

6 -4240435 -3568485 -2631348

1 -4066660 -3261668 -3669179

1 -3278584 -3867067 -2209845

1 -4934041 -4410614 -2630344

S135

6 -5510090 -2163801 3021530

1 -4614390 -1833641 3548029

1 -6397689 -1948007 3622614

1 -5472931 -3248540 2874754

1 1182188 0138852 1480037

6 5833112 -3764341 -2349914

6 4673947 -4352507 -1785574

6 3932246 -3717469 -0808460

6 4393721 -2444796 -0364201

6 5575307 -1865860 -0787966

6 6301010 -2502622 -1855591

1 4370065 -5335292 -2134384

6 7834054 0715424 0954880

6 7028058 1868850 0799708

6 5746929 1806008 0287858

6 5259223 0531843 -0127307

6 6054636 -0604898 -0147509

6 7350168 -0545163 0478684

1 7421916 2827735 1124044

6 9387077 -1593793 1310563

6 8161891 -1694443 0688019

1 9981944 -2488386 1470169

1 7802861 -2665321 0368773

6 9873879 -0341255 1753161

6 9109165 0788650 1579391

1 10843301 -0278213 2238412

1 9461524 1755651 1928175

6 8090379 -2562328 -3507974

6 7439138 -1920134 -2477096

1 8951787 -2092395 -3973612

1 7788513 -0950085 -2144840

6 7645899 -3822940 -3971204

6 6538444 -4408277 -3402948

1 8173109 -4318822 -4780749

1 6175718 -5368927 -3758737

8 3959381 0480417 -0631883

8 3620615 -1752137 0569572

15 2801602 -0448605 0031597

8 2299435 0200651 1354479

8 1762966 -0727290 -1008403

1 0235894 -1019348 -0593645

6 4981727 3071065 0093902

6 3715233 3292772 0655986

6 5581429 4102358 -0641349

6 3079759 4522822 0481516

6 4933173 5326964 -0816249

6 3678715 5546513 -0255932

6 2727267 -4364876 -0227942

6 1808537 -5025505 -1058394

6 2500600 -4367199 1156837

6 0709548 -5687695 -0513094

6 1395755 -5027972 1692934

6 0498232 -5702935 0866576

1 1943850 -5005913 -2133443

S136

1 3190451 -3861798 1820619

1 -0353152 -6225487 1288790

1 3237025 2514681 1239876

1 6557205 3942938 -1087596

1 3174874 6496580 -0389068

6 5578902 6386087 -1669042

6 1759102 4803198 1146034

9 1911661 5511926 2286425

9 5068402 7612664 -1428829

9 6913245 6453945 -1459017

9 5407251 6137496 -2988360

9 0937044 5517884 0348416

9 1107655 3662121 1481061

6 -0319989 -6337118 -1397700

6 1111855 -4937506 3168235

9 0059186 -6384715 -2689432

9 -0590981 -7602007 -1005169

9 -1497849 -5661620 -1348499

9 0526276 -6058654 3641109

9 2225827 -4719607 3894608

9 0259235 -3912619 3438066

--------------------------------------------------------------------------

Type II TS re-re-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -2278406 cm(-1)

Hartree-Fock electronic energy HF=-84992912277

Zero-point correction= 1184293 (HartreeParticle)

Thermal correction to Energy= 1284429

Thermal correction to Enthalpy= 1285374

Thermal correction to Gibbs Free Energy= 1034362

Sum of electronic and zero-point Energies= -8498106934

Sum of electronic and thermal Energies= -8498006798

Sum of electronic and thermal Enthalpies= -8498005854

Sum of electronic and thermal Free Energies= -8498256866

Cartesian Coordinates

1 -0447164 0531769 0306269

6 -7180094 -0682673 -2554716

6 -6776499 -1713617 -1671282

6 -5466830 -1851978 -1252683

6 -4513587 -0912859 -1747906

6 -4817248 0021764 -2723380

6 -6192090 0196933 -3105588

1 -7522237 -2428107 -1335314

6 -2389129 1547718 -5295308

6 -1662799 2410685 -4438188

6 -1895534 2458618 -3078342

6 -2900841 1601394 -2545684

6 -3718401 0818450 -3343243

6 -3441839 0741163 -4753228

1 -0910723 3063870 -4871693

6 -3812448 -0195008 -6972918

6 -4130956 -0138691 -5633442

S137

1 -4347444 -0881294 -7623010

1 -4907022 -0784130 -5240596

6 -2791814 0624647 -7509508

6 -2094760 1476151 -6684165

1 -2555404 0571735 -8568109

1 -1299200 2102414 -7079012

6 -7959047 1373339 -4301033

6 -6626664 1231523 -3978666

1 -8269005 2177547 -4962028

1 -5898874 1925606 -4382008

6 -8928878 0486678 -3776056

6 -8544207 -0519573 -2920478

1 -9974266 0608165 -4043984

1 -9279626 -1201501 -2501702

8 -3084168 1572311 -1165110

8 -3209560 -0985278 -1268663

15 -2630874 0228334 -0332749

8 -1112197 0006865 -0451124

8 -3251712 0317928 1026915

1 -2411784 0630134 2626971

6 -1160381 3450584 -2246995

6 0237207 3507910 -2270207

6 -1866041 4422443 -1518737

6 0914195 4529189 -1594126

6 -1183805 5440905 -0858596

6 0212366 5505798 -0894140

6 -5076941 -3007011 -0403507

6 -5904555 -3437110 0644739

6 -3924870 -3754035 -0694485

6 -5602941 -4598115 1356689

6 -3628110 -4910061 0026010

6 -4466436 -5348581 1050530

1 -6786079 -2863227 0906464

1 -3269140 -3446402 -1498874

1 0797349 2744555 -2799954

1 -2949194 4395052 -1492633

1 0739627 6299327 -0377762

6 -1934957 6535023 -0150095

6 2417891 4574957 -1660495

9 2968488 3364084 -1431396

9 -1387871 6818527 1053032

9 -1927822 7686794 -0860031

9 -3233536 6213952 0062995

9 2854460 4974308 -2881887

9 2946034 5430472 -0754144

6 -6456671 -5021860 2521102

6 -2352061 -5656034 -0259322

9 -6638655 -6360900 2549181

9 -5878775 -4685740 3701812

9 -7676917 -4447038 2501941

9 -2473130 -6979521 -0017702

9 -1961331 -5516271 -1549744

9 -1334171 -5205326 0507229

6 -0736935 -3398293 5289547

S138

6 -0497397 -2045311 5073870

6 -1263309 -1319912 4132201

6 -2265920 -1995717 3400682

6 -2501966 -3346714 3633838

6 -1743909 -4050896 4575303

1 -0144001 -3938845 6020719

1 0270056 -1534233 5644679

1 -2868363 -1467238 2668304

1 -3297658 -3849830 3096914

1 -1942223 -5103710 4752851

6 -1015754 0102618 4030413

1 -0310845 0523134 4736000

7 -1809780 0962769 3397806

6 -1881709 2352898 3649246

6 -1331190 2938306 4799489

6 -2591842 3151179 2739948

6 -1478356 4303708 5027631

1 -0809831 2343845 5540937

6 -2747949 4514830 2973291

1 -3024638 2697247 1854640

6 -2188158 5084280 4116510

1 -1056433 4749233 5921288

1 -3295582 5123580 2265522

35 -2405911 6952517 4451126

6 1243621 -0255669 2561711

6 0980177 1036791 2039360

8 0205629 1310955 1073780

8 1569763 2073542 2665728

6 1391225 3376864 2089337

1 1897757 4062498 2770459

1 1851679 3421079 1101455

1 0334536 3638293 2012681

7 0774453 -1334988 1756085

6 1317766 -1716317 0564292

8 2056604 -1022115 -0129777

8 0881321 -2952087 0247702

1 0176476 -2032367 2186573

6 2188692 -0596780 3636234

6 2629868 0314536 4629508

6 2637207 -1933786 3762901

6 3469561 -0090426 5663680

1 2318688 1348642 4581357

6 3477562 -2331351 4802216

1 2335588 -2670748 3028415

6 3903117 -1415953 5764657

1 3788626 0642005 6401184

1 3800031 -3368164 4853502

1 4557162 -1724893 6574982

6 1316892 -3559863 -0998463

1 0409010 -3747041 -1576937

1 1950403 -2852050 -1534423

6 2051535 -4847812 -0712486

6 1489045 -6081937 -1056919

6 3313062 -4822570 -0096794

S139

6 2172789 -7273289 -0800298

1 0511458 -6111299 -1528178

6 3991141 -6012804 0167582

1 3767242 -3870730 0163135

6 3423951 -7241596 -0184276

1 1723964 -8223431 -1077012

1 4967985 -5982771 0643235

1 3956876 -8166552 0018888

45 6482580 -0132573 -1473623

8 6427488 1562787 -0319764

6 5360491 1824568 0326256

8 4299288 1123840 0325826

45 4212910 -0565816 -0840871

8 4263966 -2222580 -2067202

6 5348269 -2511319 -2672425

8 6432947 -1851007 -2603964

8 5775365 0931400 -3077533

6 4515959 1046180 -3231600

8 3623718 0554649 -2469144

8 7085102 -1217271 0165156

6 6200606 -1752157 0906297

8 4940385 -1688712 0723881

6 5332311 -3748371 -3537168

1 5105044 -4620972 -2917255

1 4537289 -3663499 -4284384

1 6292332 -3888781 -4034911

6 6678479 -2500182 2126740

1 6570728 -1850542 3002246

1 6061848 -3385376 2296765

1 7727612 -2780517 2022071

6 4040727 1860123 -4411610

1 4794913 1866927 -5200367

1 3097758 1461569 -4792008

1 3869836 2891339 -4085314

6 5341741 3092564 1145727

1 4774286 2934401 2065180

1 6357518 3417344 1376608

1 4843663 3878699 0568591

1 -4242589 -6258254 1596301

--------------------------------------------------------------------------

Type II TS si-si-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -241615 cm(-1)

Hartree-Fock electronic energy HF=-8499284276

Zero-point correction= 1185403 (HartreeParticle)

Thermal correction to Energy= 1285613

Thermal correction to Enthalpy= 1286557

Thermal correction to Gibbs Free Energy= 1035427

Sum of electronic and zero-point Energies= -8498098873

Sum of electronic and thermal Energies= -8497998663

Sum of electronic and thermal Enthalpies= -8497997719

Sum of electronic and thermal Free Energies= -8498248849

Cartesian Coordinates

S140

6 1205654 -2294634 1078943

6 0462168 -1692081 0008921

8 0094769 -0490915 0022157

8 0154042 -2511121 -1015967

6 -0409179 -1924924 -2198727

1 -0391732 -2716847 -2948649

1 0196490 -1080317 -2536552

1 -1439368 -1601053 -2036906

7 1914533 -1354480 1879852

6 2945665 -0593393 1435117

8 3279596 -0476439 0253675

8 3530814 0038427 2472406

1 1755350 -1327774 2881257

6 1680858 -3689801 1136738

6 1022256 -4771588 0501909

6 2802179 -4012644 1936740

6 1472401 -6081221 0648890

1 0154153 -4581693 -0114809

6 3245826 -5326837 2081684

1 3342847 -3219902 2440630

6 2588194 -6375315 1438559

1 0940649 -6882010 0140800

1 4118244 -5526153 2698773

1 2933437 -7399146 1549771

6 4624190 0941320 2177607

1 4368254 1531038 1294284

1 5512323 0352820 1937448

6 4851210 1820877 3380898

6 3773990 2429103 4040747

6 6152533 2088069 3819965

6 3996730 3294430 5111978

1 2759935 2216453 3719449

6 6377454 2957529 4890274

1 6994393 1614423 3320951

6 5300368 3563499 5538454

1 3150750 3764204 5605161

1 7393864 3155924 5219257

1 5474026 4238740 6371728

1 -1002664 0183153 -0547004

6 -7567109 3621901 -0395010

6 -7664062 2236555 -0118633

6 -6576170 1392715 -0216543

6 -5345894 1940889 -0679313

6 -5208831 3268280 -1055179

6 -6319409 4161263 -0846314

1 -8613759 1837422 0225966

6 -2594241 5032836 -3268854

6 -1482643 4961515 -2394477

6 -1523863 4259339 -1204522

6 -2753610 3621334 -0869507

6 -3917320 3773990 -1604981

6 -3837390 4437680 -2878817

1 -0573584 5486208 -2672625

S141

6 -4793620 5128062 -5010577

6 -4924570 4495189 -3793434

1 -5634182 5148500 -5698128

1 -5862497 4018403 -3535476

6 -3574690 5745769 -5377565

6 -2498294 5696425 -4522639

1 -3489872 6247187 -6337048

1 -1551562 6153907 -4797136

6 -7321135 6383874 -0817830

6 -6230898 5569378 -1032304

1 -7224262 7456518 -0958226

1 -5287950 6008998 -1332765

6 -8561951 5841253 -0408339

6 -8677650 4487258 -0197319

1 -9413209 6496172 -0248340

1 -9617457 4056926 0138236

8 -2788808 2823686 0280247

8 -4266681 1072251 -0844520

15 -2921942 1212704 0068098

8 -1832029 0724613 -0930553

8 -3010335 0533879 1393524

1 -2405291 -1292761 1658065

6 -0339097 4245130 -0306791

6 0952828 4165666 -0846200

6 -0472279 4408801 1081478

6 2076028 4273327 -0025591

6 0655560 4501500 1895669

6 1939862 4445772 1351140

6 -6746167 -0042063 0156775

6 -6115096 -0581191 1287552

6 -7631550 -0845428 -0570845

6 -6387842 -1890745 1684076

6 -7882798 -2162828 -0176985

6 -7269567 -2692128 0955945

1 -5414978 0019737 1856086

1 -8125395 -0440700 -1448121

1 -7469441 -3711792 1263425

1 1084749 4007650 -1910525

1 -1455892 4483482 1526799

1 2813257 4525932 1987812

6 0488493 4634267 3385465

6 3446767 4291448 -0648485

9 4389844 3796393 0186369

9 1457945 5395538 3938996

9 -0698212 5180714 3721727

9 0548243 3425676 4009176

9 3496759 3580792 -1793103

9 3832057 5554939 -0956032

6 -5771419 -2438887 2943689

6 -8767565 -3029648 -1032392

9 -4614965 -1815017 3258944

9 -6596252 -2295108 4007790

9 -5501761 -3759807 2838092

9 -9814599 -2336986 -1535869

S142

9 -8090256 -3533313 -2091104

9 -9268360 -4079324 -0347655

6 -0989491 -2548350 2438960

7 -2048454 -2255437 1675275

6 -2710625 -3174314 0824749

6 -3428183 -2686188 -0276421

6 -2704867 -4554299 1080030

6 -4104866 -3559399 -1125296

1 -3460560 -1623103 -0478613

6 -3369470 -5430211 0226579

1 -2204171 -4957070 1952759

6 -4062597 -4929074 -0874801

1 -4660450 -3170153 -1970651

1 -3360002 -6494423 0432443

35 -4979128 -6133143 -2041882

1 -0662478 -3579389 2421641

6 -0553871 -1737092 3561019

6 0294690 -2346787 4512682

6 -0914482 -0384232 3737572

6 0750549 -1631307 5617187

1 0584555 -3385307 4380975

6 -0447024 0322856 4841113

1 -1550193 0118401 3016898

6 0380565 -0294322 5784713

1 1394648 -2116042 6344506

1 -0717459 1367357 4956335

1 0740741 0266271 6642043

45 5121460 -0816461 -1094834

8 5951208 1039050 -0736379

6 7031229 1364102 -1326320

8 7687987 0630649 -2133607

45 6975210 -1247957 -2556586

8 6179740 -3106024 -2925017

6 5087099 -3426615 -2352236

8 4425124 -2694699 -1550632

8 4106657 -0059515 -2714221

6 4684112 -0041280 -3847921

8 5860879 -0461037 -4093958

8 6251352 -1599658 0446865

6 7423560 -2032272 0194437

8 7995395 -2012588 -0941150

6 4519125 -4787031 -2676922

1 4092379 -4762867 -3685830

1 3739297 -5060519 -1965961

1 5315883 -5535174 -2674235

6 8188246 -2655490 1337807

1 7986098 -3732729 1349321

1 7865588 -2237682 2293142

1 9261989 -2513484 1201818

6 3890382 0495468 -5015312

1 4554087 0966243 -5743195

1 3135924 1205535 -4672497

1 3380388 -0338327 -5511334

6 7598726 2729295 -1019198

S143

1 8398008 2625945 -0276284

1 6825215 3382671 -0614921

1 8036524 3166853 -1919239

--------------------------------------------------------------------------

Type II TS re-si-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1

The smallest frequency is -3683634 cm(-1)

Hartree-Fock electronic energy HF=-84992856403

Zero-point correction= 1183991 (HartreeParticle)

Thermal correction to Energy= 1284281

Thermal correction to Enthalpy= 1285225

Thermal correction to Gibbs Free Energy= 1033659

Sum of electronic and zero-point Energies= -8498101650

Sum of electronic and thermal Energies= -8498001359

Sum of electronic and thermal Enthalpies= -8498000415

Sum of electronic and thermal Free Energies= -8498251981

Cartesian Coordinates

6 -1812336 -1117548 2779621

6 -0669249 -1473324 2004839

8 -0214340 -0697987 1109603

8 -0096092 -2650850 2286176

6 0926687 -3152916 1410093

1 0569225 -3170167 0378911

1 1834805 -2554279 1485652

1 1122172 -4165585 1759525

7 -2528433 -0005596 2240579

6 -3214731 -0058493 1066345

8 -3285594 -1051580 0345681

8 -3827067 1121286 0843782

1 -2620441 0859910 2752502

6 -2541405 -1967321 3735253

6 -3822728 -1552063 4177268

6 -2038198 -3168399 4295531

6 -4549063 -2281145 5114123

1 -4261775 -0651853 3762267

6 -2775289 -3894320 5230433

1 -1072957 -3540104 3987156

6 -4032167 -3460715 5654369

1 -5531295 -1926801 5416198

1 -2356654 -4815666 5628057

1 -4600210 -4032899 6382198

6 -4805518 1195449 -0234092

1 -4724760 2222042 -0595515

1 -4514387 0516474 -1032846

6 -6195954 0908673 0277648

6 -7014779 1951381 0731687

6 -6684672 -0406307 0314657

6 -8298272 1691561 1214324

1 -6643752 2973309 0702457

6 -7967142 -0666550 0800770

1 -6059471 -1221648 -0038209

S144

6 -8776531 0379821 1249783

1 -8924381 2510429 1558188

1 -8336074 -1688316 0824900

1 -9776558 0174466 1622179

1 0896923 -0653886 0558282

45 -2752270 -3417760 -3723340

8 -1866122 -4925790 -2645262

6 -1699424 -4767024 -1392303

8 -2028868 -3736493 -0721892

45 -2956472 -2168950 -1686084

8 -3860910 -0680861 -2785410

6 -3996061 -0826022 -4044317

8 -3639632 -1847144 -4712265

8 -0928379 -2535612 -4028224

6 -0518168 -1681660 -3174453

8 -1123671 -1345824 -2107598

8 -4596306 -4242785 -3330938

6 -5209644 -3903007 -2269011

8 -4786319 -3076278 -1397423

6 -4660574 0304963 -4791156

1 -4298593 1263959 -4414810

1 -4475273 0222432 -5862977

1 -5741261 0262550 -4614259

6 -6564314 -4520559 -2015287

1 -7331043 -3739843 -2058377

1 -6787692 -5289023 -2755965

1 -6591222 -4950601 -1010140

6 0785821 -0982506 -3470123

1 1299238 -0726815 -2541525

1 1419954 -1604426 -4104817

1 0565500 -0055087 -4011174

6 -1030024 -5894558 -0641764

1 -1256432 -5832771 0423773

1 -1355814 -6857189 -1042371

1 0055402 -5828644 -0775137

1 0848461 1444542 2876082

6 1490767 -2379691 6157380

6 0514485 -1524777 5654397

6 0841267 -0558782 4678676

6 2177840 -0460660 4234740

6 3146464 -1311068 4753544

6 2809022 -2276417 5708757

1 1224022 -3117073 6908443

1 -0504260 -1592496 6019290

1 2469554 0292257 3509623

1 4174823 -1205567 4429037

1 3577008 -2933858 6103982

6 -0196940 0362344 4260226

1 -1106537 0365306 4844723

7 0035163 1438693 3506436

6 -0748210 2614810 3472703

6 -1838992 2829018 4331457

6 -0361754 3627447 2582765

6 -2548054 4026344 4275088

S145

1 -2141957 2089686 5064146

6 -1059286 4830901 2541123

1 0492894 3467159 1933674

6 -2155711 5020242 3380748

1 -3391584 4183318 4937455

1 -0748719 5614849 1862399

35 -3130068 6662665 3312981

6 6194517 -0734531 -3090087

6 5996134 -1615713 -2000339

6 5368064 -1214492 -0838936

6 4929059 0137354 -0746606

6 5163365 1069119 -1745221

6 5767174 0627892 -2977432

1 6346970 -2640229 -2087878

6 5079183 4913083 -1757535

6 3677039 5096658 -1699988

6 2795543 4049158 -1493672

6 3363128 2742170 -1364340

6 4706660 2481107 -1587502

6 5614958 3586793 -1710397

1 3292737 6101654 -1842346

6 7858271 4521664 -1862789

6 7026770 3427917 -1758252

1 8934581 4378180 -1884615

1 7450129 2432452 -1692946

6 7324925 5830613 -1936839

6 5963304 6019591 -1885607

1 7993042 6682052 -2025602

1 5541454 7020108 -1930463

6 6482669 0989660 -5281072

6 5916697 1465582 -4118376

1 6576188 1648803 -6139243

1 5565535 2488852 -4079241

6 6935356 -0347279 -5373616

6 6788631 -1191340 -4298114

1 7383142 -0705458 -6295786

1 7112772 -2226893 -4357294

8 2519964 1673290 -1086232

8 4256556 0536464 0406429

15 2648563 0853166 0334160

8 2256590 1644703 1540536

8 1915114 -0468477 0036266

6 1328694 4303549 -1501763

6 0824433 5543972 -1077095

6 0411230 3364021 -2002800

6 -0535133 5842209 -1180094

6 -0949998 3659411 -2073058

6 -1438810 4901851 -1672983

6 5189111 -2207649 0256381

6 4471959 -3385410 0008435

6 5801965 -2040883 1504976

6 4368102 -4373298 0989126

6 5712238 -3044241 2472213

6 4994216 -4215084 2225029

S146

1 3977024 -3517884 -0947027

1 6361971 -1136383 1715277

1 4912506 -4980879 2987448

1 1494844 6282877 -0652404

1 0756960 2397284 -2341272

1 -2495391 5128732 -1734936

6 -1891941 2574409 -2528822

6 -1005286 7209940 -0764066

9 -2347501 7297932 -0698966

9 -3131124 3053044 -2802210

9 -1449959 1958081 -3650788

9 -2029290 1624625 -1584144

9 -0517012 7552614 0457052

9 -0581278 8166996 -1621962

6 3598646 -5634120 0698432

6 6457543 -2896183 3771632

9 2986460 -6115223 1804679

9 2637382 -5430137 -0234245

9 4395915 -6620125 0231568

9 7711210 -3394886 3693171

9 6576553 -1599528 4143289

9 5841537 -3548736 4785866

Optimized Cartesian Coordinates of Different Transition States interacting with imine

obtained at B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory --------------------------------------------------------------------------

Type-I Transition State interacting with imine (3)

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8519704 cm(-1))

Hartree-Fock electronic energy HF=-7363834631

Zero-point correction= 0968931 (HartreeParticle)

Thermal correction to Energy= 1046887

Thermal correction to Enthalpy= 1047831

Thermal correction to Gibbs Free Energy= 0839821

Sum of electronic and zero-point Energies= -7362865700

Sum of electronic and thermal Energies= -7362787744

Sum of electronic and thermal Enthalpies= -7362786800

Sum of electronic and thermal Free Energies= -7362994810

Cartesian Coordinates

6 2467319 -2349464 1376689

6 2586972 -2949930 0090319

8 3056582 -2355190 -0966306

8 2140292 -4175468 -0093120

6 2094812 -4697039 -1440095

1 1669782 -5694479 -1336146

1 3101668 -4749581 -1857740

1 1466319 -4072721 -2076828

7 3558527 -1455422 1679826

6 4892619 -1781740 1720887

8 5757877 -1028445 2140422

S147

8 5120025 -3020065 1221999

1 3357190 -0590334 2164133

6 1879121 -3132038 2517453

6 0594438 -3693170 2413255

6 2556305 -3252887 3739597

6 0021337 -4377640 3482066

1 0032494 -3590028 1490566

6 1979448 -3933744 4813008

1 3536321 -2803450 3858815

6 0712640 -4503905 4689365

1 -0974535 -4795822 3371473

1 2525265 -4015074 5749037

1 0263272 -5030304 5526549

6 6512592 -3419275 1101441

1 6505705 -4493889 1295651

1 7081258 -2907178 1879590

6 7056525 -3117815 -0273221

6 7475240 -1820197 -0600704

6 7131633 -4122177 -1245437

6 7948418 -1532344 -1880343

1 7420370 -1038789 0149361

6 7614138 -3838172 -2524358

1 6814223 -5132708 -0997877

6 8019222 -2541174 -2844365

1 8256057 -0519176 -2119578

1 7672420 -4627235 -3269005

1 8391235 -2317768 -3840402

1 3028258 -1331911 -0908875

6 -3319138 2809114 -0166805

6 -3344486 1424469 -0467734

6 -2208355 0750891 -0871017

6 -1007798 1499759 -1020799

6 -0929182 2866732 -0806522

6 -2098623 3546531 -0316541

1 -4282722 0882691 -0379972

6 1786304 5326197 -2032264

6 2885436 4839726 -1281602

6 2780293 3732407 -0463798

6 1502429 3110436 -0365276

6 0371145 3569630 -1019858

6 0511354 4679701 -1922955

1 3839673 5352727 -1362939

6 -0366565 6207979 -3606150

6 -0547887 5143438 -2750787

1 -1189325 6539344 -4232845

1 -1507655 4642570 -2711294

6 0881569 6869905 -3681635

6 1934367 6432917 -2912192

1 1007985 7712044 -4355345

1 2903958 6919857 -2974240

6 -3233109 5522090 0549050

6 -2091713 4913955 0074469

1 -3199655 6565468 0848841

1 -1170242 5479417 0008149

S148

6 -4444984 4800660 0659656

6 -4483299 3470709 0311470

1 -5336557 5294779 1033869

1 -5400246 2897014 0414753

8 1390239 1978525 0444008

8 0137726 0805935 -1412357

15 1301543 0532170 -0301626

8 2558937 0125341 -1006288

8 0760251 -0421137 0790832

1 1436382 -1328469 1021293

6 3960308 3190814 0258835

6 5179027 3019665 -0412406

6 3887204 2827889 1610549

6 6286858 2488482 0249552

6 4993698 2281769 2259848

6 6201064 2105566 1587968

6 -2248561 -0715273 -1112760

6 -2828081 -1559872 -0151829

6 -1751853 -1285579 -2291089

6 -2919161 -2931824 -0373408

6 -1851415 -2663263 -2508381

6 -2435047 -3495430 -1556463

1 -3196854 -1138635 0775522

1 -1295808 -0654491 -3045278

1 -2517339 -4560952 -1734481

1 5250917 3262277 -1466862

1 2958279 2954402 2153916

1 7043324 1649199 2090517

6 4835819 1857738 3695162

6 7593908 2352550 -0484437

9 7411904 2080930 -1797594

9 5968343 1372996 4225735

9 4429103 2891298 4469545

9 3876961 0898697 3820847

9 8324218 3489340 -0418705

9 8362360 1363323 0027519

6 -3485898 -3845859 0679370

6 -1304200 -3231143 -3789302

9 -4143962 -3171268 1648510

9 -4342996 -4743983 0151629

9 -2505536 -4558720 1288832

9 -1794993 -2580988 -4872749

9 0045204 -3105006 -3851856

9 -1589823 -4539408 -3937959

6 -7539457 -1279400 -5429883

6 -7928067 -0908668 -4143579

6 -6993666 -0883821 -3095705

6 -5659033 -1241358 -3358291

6 -5273149 -1614246 -4641194

6 -6212170 -1632680 -5679629

1 -8269168 -1294544 -6233983

1 -8961662 -0635515 -3944588

1 -4944485 -1224492 -2542876

1 -4242367 -1893674 -4835276

S149

1 -5907207 -1924157 -6680593

6 -7439045 -0491141 -1755371

1 -8511064 -0260745 -1662956

7 -6656121 -0432367 -0740629

6 -7154762 0002665 0500430

6 -8033758 1092326 0635993

6 -6703851 -0652330 1659442

6 -8468479 1503032 1895737

1 -8354266 1638734 -0245952

6 -7148691 -0258206 2917758

1 -6014977 -1484026 1556249

6 -8029547 0819046 3027895

1 -9138339 2349669 1996377

1 -6809312 -0777061 3807034

35 -8623549 1379779 4754357

--------------------------------------------------------------------------

Type-I Transition State interacting with imine (3)

re-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1

The smallest frequency is -5450690 cm(-1)

Hartree-Fock electronic energy HF=-73638279606

Zero-point correction= 0969242 (HartreeParticle)

Thermal correction to Energy= 1047465

Thermal correction to Enthalpy= 1048409

Thermal correction to Gibbs Free Energy= 0837856

Sum of electronic and zero-point Energies= -7362858718

Sum of electronic and thermal Energies= -7362780495

Sum of electronic and thermal Enthalpies= -7362779551

Sum of electronic and thermal Free Energies= -7362990105

Cartesian Coordinates

6 -0746482 -2699969 -0507037

6 -1844670 -3376390 0089993

8 -2495834 -2956280 1142047

8 -2293496 -4486586 -0455148

6 -3436182 -5142519 0129260

1 -3715702 -5911146 -0589463

1 -3150590 -5592503 1082411

1 -4255701 -4441738 0285177

7 0112974 -2096437 0477209

6 0681189 -2817998 1498636

8 0372875 -3947923 1824978

8 1612280 -2045213 2125897

1 0567003 -1224754 0245228

6 -0104459 -3287003 -1731300

6 -0874992 -3550175 -2878204

6 1275963 -3527351 -1790644

6 -0287552 -4062304 -4032244

1 -1944098 -3359531 -2861879

6 1864641 -4031773 -2951336

1 1897996 -3317634 -0927356

S150

6 1087607 -4305480 -4076511

1 -0904839 -4261946 -4903968

1 2935700 -4213678 -2970796

1 1546927 -4697294 -4979527

6 2345620 -2678814 3190334

1 2581192 -1859713 3877608

1 1699749 -3400703 3695066

6 3613278 -3344034 2699433

6 4370956 -2772294 1668695

6 4071264 -4516462 3310165

6 5566254 -3365385 1258990

1 4015429 -1870892 1181782

6 5271877 -5104676 2907617

1 3481291 -4976818 4099014

6 6022624 -4530532 1880428

1 6140722 -2915563 0453833

1 5612921 -6017669 3387677

1 6952732 -4991577 1560459

1 -1359264 -1347698 -0985719

6 -6712152 2860299 1302334

6 -6915243 1483599 1039580

6 -6004076 0727579 0326930

6 -4857707 1403545 -0183477

6 -4651482 2765473 -0058041

6 -5561150 3520923 0762439

1 -7819721 1014368 1415605

6 -2591071 5206066 -2198661

6 -1287796 4792359 -1832565

6 -1065758 3679374 -1047023

6 -2200924 2969948 -0556308

6 -3501716 3410525 -0757464

6 -3720544 4504725 -1668516

1 -0436097 5347563 -2215353

6 -5179268 5952380 -2979830

6 -5015653 4904252 -2100862

1 -6178249 6229837 -3303045

1 -5884164 4364226 -1744291

6 -4061202 6665301 -3472746

6 -2793523 6293796 -3090716

1 -4206542 7493050 -4160204

1 -1923053 6818364 -3475471

6 -6251411 5564591 1894847

6 -5354193 4886482 1098931

1 -6065779 6604573 2146486

1 -4469809 5394074 0733758

6 -7408255 4920270 2392753

6 -7629536 3594410 2102585

1 -8110105 5470314 3012215

1 -8503870 3080835 2493382

8 -1949688 1864133 0251845

8 -3899792 0655424 -0866915

15 -2497165 0368998 -0080480

8 -1617476 -0275654 -1190865

8 -2633952 -0386856 1200162

S151

1 -2384217 -1962678 1290066

6 0333455 3316073 -0685876

6 0896170 2072671 -1011118

6 1139107 4275356 -0061344

6 2236708 1818159 -0723001

6 2477399 4003782 0236319

6 3039376 2774571 -0094540

6 -6243592 -0720396 0096714

6 -6794437 -1509235 1119328

6 -5975517 -1326808 -1140525

6 -7089960 -2853856 0903211

6 -6258748 -2677251 -1344592

6 -6828275 -3448302 -0331735

1 -6973202 -1078020 2097069

1 -5549668 -0746938 -1948732

1 -7057473 -4494497 -0499666

1 0293039 1314217 -1497713

1 0716335 5239876 0199838

1 4076850 2556989 0134929

6 3285905 5052718 0952668

6 2869482 0523454 -1153585

9 3548082 0661657 -2316449

9 2929458 5150027 2258172

9 4609224 4788604 0921359

9 3100373 6276520 0412070

9 3758266 0071173 -0240522

9 1951800 -0452596 -1346620

6 -7717813 -3686512 1990911

6 -5873427 -3333340 -2644453

9 -7123727 -4897642 2085585

9 -7634081 -3093684 3198796

9 -9027653 -3912913 1743410

9 -6713484 -4338607 -2968342

9 -5855987 -2461832 -3670897

9 -4629203 -3875796 -2563312

6 5213521 0070870 4397350

6 4358086 0477214 5421306

6 3752772 1734844 5365572

6 4010828 2588794 4287551

6 4865846 2186213 3266724

6 5468155 0917033 3305708

1 5680360 -0910176 4433155

1 4166545 -0183556 6261849

1 3544874 3567746 4238615

1 5090605 2847664 2438263

6 6357577 0453166 2234794

1 6908419 -0474987 2444303

7 6479813 1060021 1110823

6 7424102 0589067 0180197

6 7060084 0507058 -1174830

6 8737158 0247144 0549065

6 7969703 0060522 -2128950

1 6050726 0769210 -1469835

6 9658308 -0182888 -0404992

S152

1 9046878 0352550 1584315

6 9265117 -0280413 -1737670

1 7677305 -0017031 -3169923

1 10672425 -0433739 -0115039

35 10522093 -0872922 -3050986

1 3085689 2052024 6162059

--------------------------------------------------------------------------

Type-II Transition State interacting with imine (3)

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8094517 cm(-1))

Hartree-Fock electronic energy HF=-84969880791

Zero-point correction= 1180395 (HartreeParticle)

Thermal correction to Energy= 1281932

Thermal correction to Enthalpy= 1282876

Thermal correction to Gibbs Free Energy= 1018333

Sum of electronic and zero-point Energies= -8495807684

Sum of electronic and thermal Energies= -8495706147

Sum of electronic and thermal Enthalpies= -8495705203

Sum of electronic and thermal Free Energies= -8495969746

Cartesian Coordinates

6 -0257892 -0788931 -0404725

6 0374672 -0980575 0857974

8 0123264 -0274162 1923884

8 1327235 -1879011 0969813

6 2061619 -1967125 2213445

1 2923986 -2592076 1988002

1 1432026 -2436333 2972127

1 2375650 -0980298 2550932

7 -1656180 -0441447 -0282594

6 -2600859 -1159201 0391713

8 -3800525 -0861135 0358962

8 -2071902 -2152006 1115836

1 -2054734 0232296 -0924939

6 0122274 -1664833 -1566485

6 1453754 -1708262 -2014296

6 -0839985 -2404882 -2270311

6 1818025 -2485885 -3110756

1 2214001 -1127351 -1501146

6 -0474693 -3176731 -3375094

1 -1880060 -2383813 -1962266

6 0853254 -3225236 -3798928

1 2855002 -2498531 -3431744

1 -1237093 -3740619 -3905958

1 1133355 -3824574 -4660481

6 -2965804 -2917563 1973208

1 -3426036 -3695474 1363557

1 -3758172 -2253091 2323357

6 -2161602 -3495723 3107347

6 -1473566 -2659291 3998873

6 -2120816 -4879089 3309194

S153

6 -0759758 -3200350 5067722

1 -1490485 -1584371 3845724

6 -1413595 -5423029 4384375

1 -2646264 -5534801 2619471

6 -0730418 -4584701 5264868

1 -0235172 -2541908 5754698

1 -1393249 -6499430 4528878

1 -0179045 -5004419 6101464

1 -0269510 0654684 1714978

45 -7494099 -3353239 -1261752

8 -7141486 -2513920 -3114179

6 -6132814 -1751955 -3256044

8 -5313757 -1414224 -2340884

45 -5624339 -2092581 -0414519

8 -6057852 -2882427 1461963

6 -7019051 -3710958 1577504

8 -7765672 -4127054 0637597

8 -6165496 -4879544 -1710990

6 -4941680 -4745101 -1406114

8 -4415676 -3726384 -0844443

8 -8714130 -1761854 -0770099

6 -8186402 -0705202 -0301927

8 -6945601 -0531362 -0063034

6 -7311182 -4223135 2970707

1 -7880391 -5152107 2923912

1 -7905457 -3472798 3503096

1 -6381077 -4366484 3524323

6 -9107038 0461927 -0026052

1 -8662725 1132650 0709529

1 -10077765 0098229 0315694

1 -9264392 1014392 -0958933

6 -4022677 -5908818 -1706309

1 -4047270 -6606298 -0861744

1 -2996614 -5562208 -1838472

1 -4369636 -6441447 -2593193

6 -5870838 -1187726 -4633788

1 -5831245 -0097977 -4569482

1 -6647044 -1500555 -5331994

1 -4893498 -1531337 -4985460

6 3487314 6129561 -1924390

6 4083632 4889344 -1588895

6 3474886 3994264 -0732021

6 2228914 4373829 -0156317

6 1615212 5593268 -0397953

6 2226622 6488361 -1343842

1 5044948 4637625 -2028271

6 -1202137 7308107 1618147

6 -2252016 6390902 1359511

6 -2051185 5237973 0627809

6 -0744932 5017426 0104519

6 0308498 5903079 0256364

6 0103475 7066011 1076497

1 -3239973 6603219 1758688

6 0908743 9063430 2216398

S154

6 1149154 7967263 1417288

1 1725185 9733650 2468763

1 2150830 7778958 1049581

6 -0388959 9321484 2717189

6 -1419097 8458312 2424720

1 -0564947 10192999 3340479

1 -2416627 8634909 2818006

6 2233916 8523324 -2685143

6 1615062 7699299 -1770990

1 1742979 9439363 -3000086

1 0642889 7968340 -1376864

6 3497976 8186149 -3223840

6 4107054 7010752 -2851964

1 3976212 8848907 -3938642

1 5068457 6728603 -3272850

8 -0519725 3831679 -0602216

8 1612770 3461091 0699053

15 0283779 2661827 0189683

8 -0437123 2117152 1386204

8 0673173 1647396 -0913071

1 0337365 0570102 -0705504

6 -3134792 4245971 0407670

6 -3940170 3816593 1472757

6 -3363709 3704197 -0862471

6 -4926390 2851398 1270675

6 -4343661 2730189 -1052852

6 -5126601 2282454 0009992

6 4093668 2670929 -0454387

6 4537170 1874566 -1522099

6 4257719 2191410 0851445

6 5131571 0636479 -1286717

6 4859826 0951631 1079591

6 5301113 0165618 0017073

1 4387290 2211557 -2540963

1 3906518 2779515 1690857

1 5755176 -0800997 0202863

1 -3774381 4212256 2468003

1 -2770789 4033510 -1706664

1 -5858248 1493562 -0131256

6 -4471676 2110123 -2417322

6 -5775566 2371473 2419635

9 -5535467 3064311 3555451

9 -5692323 1580626 -2633118

9 -4243386 3010139 -3401431

9 -3561035 1116535 -2591285

9 -7097767 2511197 2144033

9 -5569755 1068629 2691368

6 5571533 -0238469 -2430669

6 5057450 0478331 2494852

9 6906527 -0475737 -2388004

9 4966224 -1449701 -2380377

9 5300231 0304269 -3631006

9 6162060 1021725 3060839

9 4011442 0815236 3285721

S155

9 5198011 -0863788 2564201

6 8386885 -3380577 6037945

6 8959268 -3665122 4798826

6 8827280 -2764872 3729566

6 8108827 -1571857 3922144

6 7534682 -1291994 5156863

6 7673866 -2193635 6218599

1 8495729 -4082212 6859780

1 9513451 -4589635 4654311

1 8009833 -0882965 3091907

1 6976267 -0370525 5289774

1 7226385 -1970758 7183125

6 9437320 -3087427 2435206

1 9975764 -4046261 2390059

7 9340856 -2316970 1414683

6 9993298 -2640304 0214105

6 11248636 -3272224 0148207

6 9369696 -2256732 -0984742

6 11845801 -3541275 -1081760

1 11777873 -3522971 1062400

6 9951180 -2535717 -2217299

1 8418803 -1739246 -0937151

6 11187743 -3180585 -2256893

1 12818283 -4018598 -1127278

1 9452975 -2244264 -3134856

35 12006571 -3547602 -3944722

--------------------------------------------------------------------------

Type-II Transition State interacting with imine (3) re-(7-11)

Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5609312 cm(-1))

Hartree-Fock electronic energy HF=-849698241

Zero-point correction= 1182123 (HartreeParticle)

Thermal correction to Energy= 1283319

Thermal correction to Enthalpy= 1284263

Thermal correction to Gibbs Free Energy= 1024430

Sum of electronic and zero-point Energies= -8495800287

Sum of electronic and thermal Energies= -8495699091

Sum of electronic and thermal Enthalpies= -8495698147

Sum of electronic and thermal Free Energies= -8495957980

Cartesian Coordinates

6 0505257 -0382766 2396407

6 1660624 -1190624 2213135

8 2340569 -1288942 1106983

8 2134876 -1861004 3238406

6 3283339 -2714194 3039326

1 3553816 -3051573 4038947

1 2992576 -3547980 2398765

1 4102050 -2161401 2581302

7 -0377094 -0379881 1254289

6 -0889011 -1506515 0673502

S156

8 -0396405 -2631323 0784957

8 -1984328 -1191529 -0038487

1 -0962799 0437402 1149932

6 -0149047 -0344259 3747684

6 0596064 0027864 4881750

6 -1516873 -0609552 3911906

6 -0000431 0099221 6137598

1 1653490 0253257 4777367

6 -2114990 -0528633 5170890

1 -2127154 -0877303 3056222

6 -1361623 -0178520 6290331

1 0597938 0383291 6998998

1 -3174765 -0746163 5270221

1 -1827985 -0115617 7269335

6 -2871055 -2275043 -0450349

1 -3456290 -1815992 -1249949

1 -2280519 -3088142 -0864144

6 -3749981 -2730349 0687467

6 -4806618 -1923503 1134510

6 -3515747 -3962400 1312530

6 -5622274 -2343708 2184648

1 -4984279 -0961154 0662823

6 -4335626 -4383296 2362256

1 -2687251 -4580676 0977718

6 -5388729 -3577577 2798444

1 -6442254 -1712987 2516319

1 -4148397 -5340041 2841879

1 -6026516 -3908289 3613576

45 1611644 -5599270 -2412457

8 2921184 -6210807 -0947924

6 2851484 -5675194 0202027

8 2013434 -4788283 0569121

45 0626194 -4078996 -0821412

8 -0659446 -3483662 -2338155

6 -0570350 -4027808 -3487297

8 0260634 -4924965 -3825136

8 2923492 -4097227 -2950860

6 2826554 -2967975 -2370755

8 1985221 -2659854 -1467206

8 0240537 -7022500 -1790875

6 -0599561 -6719032 -0887404

8 -0697233 -5591601 -0300681

6 -1567654 -3583478 -4534509

1 -1107996 -3614760 -5523965

1 -2413237 -4280182 -4532799

1 -1938372 -2582050 -4311431

6 -1562931 -7798534 -0445665

1 -1252604 -8170736 0536214

1 -2567316 -7382108 -0339487

1 -1564186 -8624640 -1156960

6 3815935 -1899042 -2777282

1 3519956 -0932035 -2368463

1 4805245 -2173300 -2397551

1 3881916 -1852928 -3867051

S157

6 3886663 -6111859 1215866

1 4262833 -7104616 0966099

1 4723830 -5406170 1184640

1 3462769 -6105452 2221854

1 1035352 1057560 2143952

6 6150496 3988103 -1971712

6 6412384 2863454 -1150121

6 5548986 2476172 -0144928

6 4387518 3272521 0064958

6 4115155 4430824 -0638805

6 4983273 4784942 -1731066

1 7320858 2293054 -1322599

6 1881178 7436301 0242436

6 0611463 6828027 0092354

6 0469655 5473518 -0133762

6 1654141 4688919 -0258249

6 2922941 5252027 -0276769

6 3059858 6644388 0061377

1 -0278133 7443631 0191573

6 4408357 8602979 0595715

6 4321764 7269215 0262116

1 5383431 9054032 0754443

1 5225770 6680227 0165173

6 3241393 9389355 0742621

6 2004285 8813316 0572034

1 3325741 10440523 1001169

1 1098297 9400080 0698010

6 5573186 6158839 -3655219

6 4716841 5864623 -2616841

1 5342914 6983714 -4322986

1 3819577 6454884 -2477664

6 6745089 5395047 -3865345

6 7022933 4330198 -3040581

1 7414097 5643578 -4683606

1 7909857 3722981 -3200848

8 1488431 3326797 -0489559

8 3478566 2864251 1039113

15 2096227 2179972 0496261

8 1233279 2104045 1789966

8 2280254 0920706 -0282947

1 2126728 -0569892 0441004

6 -0893858 4906772 -0335984

6 -1411694 3873384 0461898

6 -1707816 5459222 -1330754

6 -2714898 3424638 0257798

6 -3010174 4991913 -1534933

6 -3524888 3973376 -0741608

6 5832645 1278642 0686800

6 6234441 0079843 0079467

6 5731134 1321745 2084930

6 6545919 -1037493 0852723

6 6048265 0201348 2852626

6 6472216 -0979987 2245021

1 6281692 0014867 -1001135

S158

1 5409949 2231389 2576958

1 6734242 -1842854 2846856

1 -0800629 3433254 1241588

1 -1316434 6251462 -1960650

1 -4531408 3601318 -0897109

6 -3825427 5597999 -2645623

6 -3311840 2352319 1127083

9 -4317076 2835554 1895323

9 -3284799 5325222 -3860172

9 -5094351 5137422 -2661661

9 -3880949 6943301 -2544269

9 -3833689 1348251 0391007

9 -2400183 1807804 1969300

6 6881911 -2354373 0205013

6 5842231 0235704 4344323

9 5851664 -3230483 0330682

9 7133705 -2229131 -1115213

9 7956927 -2935493 0776365

9 6706473 -0574724 4990993

9 5983270 1476926 4848701

9 4592440 -0185554 4668428

6 -5098814 -0518641 -4237809

6 -4192204 -0354920 -5284900

6 -3651495 0905730 -5547169

6 -4026649 2004772 -4766054

6 -4932975 1843124 -3723836

6 -5471023 0575994 -3440587

1 -5522657 -1498890 -4032359

1 -3911971 -1206651 -5897764

1 -3614331 2988533 -4966863

1 -5249451 2690865 -3128267

6 -6415924 0370238 -2337544

1 -6887541 -0623212 -2297069

7 -6676178 1266417 -1456814

6 -7661558 1008214 -0486647

6 -7424144 1416441 0837043

6 -8893029 0404993 -0797982

6 -8371222 1188599 1831795

1 -6483058 1895614 1080900

6 -9852943 0191325 0189827

1 -9113508 0134019 -1825937

6 -9581154 0576412 1500917

1 -8176730 1493763 2853785

1 -10804994 -0263877 -0058910

35 -10893768 0285602 2859729

1 -2945002 1034330 -6362140

Page 6: Supporting Information for Asymmetric Cooperative ......S6 Table S1.The Relative Enthalpies with respect to the Separated Reactants for the Stereodetermining Transition States ∆H1

S6

Table S1 The Relative Enthalpies with respect to the Separated Reactants for the Stereodetermining Transition States ∆H1298(gas) (in kcalmol) in the gas phase at the B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory and in the condensed phase ∆H2298(toluene) at the SMD(toluene)B3LYPdef2-TZVP(Rh)6-31G Level of Theory

Transition States Type-I TSs Type-II TSs Predicted diastereomer

∆H1298(gas) ∆H2298(Toluene) re-re-(7-10)

Dagger -413 -636 -498 RS si-si-(7-10)

Dagger -439 -585 -447 SR re-si-(7-10)

Dagger -460 -597 -464 RR si-re-(7-10)

Dagger -462 -600 -a SS aThe transition states in toluene solvent could not be located even after repeated attempts

(2R3S)

Ph NHAr1

Ph

CO2MeHNBnO

O

10

Ph NHAr1

Ph

CO2MeHNBnO

O

(2R3R)

Ph NHAr1

Ph

CO2MeHNBnO

O

Ph NHAr1

Ph

CO2MeHNBnO

O

(2S3S)(2S3R)

10 10 10

Ar1 = p-BrPh

Figure S2 Different possible enantio- and diastero-meric products obtained via steroselective trapping of enol (7) by imine (3) Activation Strain Analysis

This analysis is employed toward understanding the origin of the energy difference between the stereodetermining transition states In activation strain analysis the activation barrier (∆EDagger) is considered as comprising of destabilizing distortion in the reacting partners (∆EDagger

d) upon going from their respective ground state geometries to that in the transition states and the stabilizing interaction energy between these distorted fragments (∆EDagger

i) in the transition state geometry The distortion energies and the interaction energies are then compared to the lowest energy transition state to find the relative distortion and interaction energy The fragments used in our analysis are provided in Figure S3

O

OP

OH

O

R

R

R = 35-(CF3)2Ph

NAr1

Ph

Ar1 = p-BrPh

OH

Ph OMe

CbzHN

RhRh

O

CH3

O O

CH3

O O

OO

H3C

CH3O

(R)-PPA

Fragment-1 (f1)

Imine (3) Fragment-2 (f2)

(E)-enol (7) Fragment-3 (f3)

[Rh2(OAc)4]

Fragment-4 (f4) Figure S3 Different fragments used in Distortion Analysis for stereocontrolling TS

S7

Table S2 Computed Relative Distortion Energies in each Fragment and Total Relative Distortion Energies (∆∆EDagger

d) in the Type-I Imine trapping Stereocontrolling TS at the SMD(Toluene)M06LanL2DZ(Rh)6-31G(HCNOFPBr) Level of Theory as compared to that of Type-II TSs All Energies are in kcalmolab

Type-II Transition

States ∆∆EDagger

d (f1) ∆∆EDaggerd (f2) ∆∆EDagger

d (f3) ∆∆EDagger

d [∆∆EDagger (f1)+ ∆∆EDagger (f2)+ ∆∆EDagger (f3)]

re-re-(7-10)Dagger 172 09 428 609

si-si-(7-10)Dagger 23 08 -55 -24 re-si-(7-10)Dagger -27 -11 106 68 si-re-(7-10)Dagger 11 07 -33 -15 a f1 f2 and f3 are respectively (R)-PPA Imine (3) and Enol (7) b10 10 10 and 10 are different diastereomeric αβ-diamio esters as shown in Figure S2

si-(7-11)Dagger re-(7-11)

Dagger

(a) N-H insertion Type-I

113

153 101

159

101 154

112160

(-162) (-134)

(b) N-H insertion Type-I with imine (3)

S8

102

149

115153

254

252

101 155

112159

264

250

260

(-86) (-69)

(c) N-H insertion Type-II

115151

103151

112 162

100155

(-186) (-116)

(d) N-H insertion Type-II with imine (3)

S9

114150

102151 265

244

112 166

100155

249

249

260

H C N O F P Br Rh

(-102) (-51)

Figure S4 Stereocontrolling transition states involving relay proton transfer by (R)-PPA in the N-H insertion (two-component) reaction The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ (Rh)6-31G level of theory are with respect to the separated reactants are provided in parentheses Only select hydrogen and carbon atoms are shown for improved clarity

re-re-(7-10)Dagger si-si-(7-10)Dagger

Transition

States a b c d e f g h i j k l

re-re-(7-10)Dagger 278 238 254 245 238 236 281 264 278 255 - -

si-si-(7-10)Dagger 300 290 220 - 255 240 - 272 - 250 279 261

Figure S5 Optimized geometries of the stereocontrolling C-C bond formation and relay proton transfer in the imine trapping (three-component) reaction Distances are in Aring Only select hydrogen and fluorine atoms are shown for improved clarity

S10

OBn

CF3

F3C

CF3

F3C

180121

103118

254

[(OAc)4Rh2]

OBn

CF3F3C

CF3

F3C

129189

112

103

258

[(OAc)4Rh2]

re-re-(7-10)Dagger si-si-(7-10)Dagger

F3C

CF3

OBn

109

189133

103

235

CF3F3C

[(OAc)4Rh2]

F3CCF3

OBn

130

176112

103

266

CF3F3C

[(OAc)4Rh2]

H C N O P Br

re-si-(7-10)Dagger si-re-(7-10)Dagger

Figure S6 Stereocontrolling transition states involving trapping of enol by activated imine (which also involves a relay proton transfer by (R)-PPA) Only select hydrogen and carbon atoms are shown for improved clarity

S11

Table S3 Computed Relative Distortion Energies in each Fragment Total Relative Distortion Energies (∆∆EDagger

d) and Relative Interaction Energies (∆∆EDaggeri) in the Stereocontrolling TS at the

SMD(Toluene)M06LanL2DZ(Rh)6-31G(HCNOFPBr) Level of Theory All Energies are in kcalmolab

Transition States ∆∆EDagger

d (f1)

∆∆EDaggerd

(f2) ∆∆EDagger

d (f3)

∆∆EDaggerd

(f4)

∆∆EDagger d

[∆∆EDagger (f1)+ ∆∆EDagger (f2)+ ∆∆EDagger (f3)+ ∆∆EDagger

(f4)]

∆∆EDagger i

∆∆EDagger [∆∆EDagger

d

+ ∆∆EDagger

i]

Type-II Transition states re-re-(7-10)

Dagger 00 00 00 00 00 00 00 si-si-(7-10)Dagger 71 -18 219 -04 268 -207 61 re-si-(7-10)Dagger 130 22 37 00 189 -127 62 si-re-(7-10)Dagger 00 -33 228 -08 187 -150 37

a f1 f2 f3 and f4 are respectively (R)-PPA Imine (3) Enol (7) and [Rh2(OAc)4] b10 10 10 and 10 are different diastereomeric αβ-diamio esters as shown in Figure S2

(a) Space-filling models

re-re-(7-10)Dagger si-si-(7-10)Dagger

(b) Overlaid Images

Figure S7 Optimized geometry of (a) Space-filling models of Type-II stereodetermining TSs The blue ellipsoid region shows the distortion in (R)-PPA catalysts in si-si-(7-10)

Dagger TS (b) Overlaid images of the optimized geometries of (R)-PPAs as seen in the stereocontrolling transition states si-si-(7-10)

Dagger in green and re-re-(7-10)Dagger in red respectively

S12

re-re-(7-10)

Dagger si-si-(7-10)Dagger

re-si-(7-10)Dagger si-re-(7-10)

Dagger Figure S8 Different modes of stereocontrolling C-C bond formation transition states for the imine trapping pathway wherein dirhodium-bound enol reacts with the imine (activated by the phosphoric acid (R)-PPA) The approach of imine to the si-face of the enol makes the enol more distorted as compared to the re-face approach This is evident from the dihedral angle ω3 in respective diastereomeric transition states

S13

Table S4 The Relative Gibbs Free Energies (in kcalmol) of the Transition States Obtained at the SMD(Toluene)M06B3LYP LANL2DZ (Rh)6-31G level of theory with Axial Ligands (Chiral Broslashnsted Acid (R)-PPA and Tartaric Acid (TA))

Transition States ∆Grel

TA(6-7)Dagger -169

(R)-PPA(6-7)Dagger -173

TA((6-7))Dagger -139

(6-7)DaggerTA -100

TA(6-8)Dagger 31

(R)-PPA(6-8)Dagger 16

(R)-PPA(6-8)Dagger 06

TA(6-9)Dagger 82

Type-II Transition States with axial ligand re-(7-11)

DaggerTA -186

si-(7-11)DaggerTA -238

re-re-(7-10)DaggerTA -279

si-si-(7-10)DaggerTA -244

re-si-(7-10)Dagger TA -208

si-re-(7-10)DaggerTA -254

Table S5 The Total Electronic Energy (E0(gas) in au) and Gibbs Free Energy (G298(gas) in au) of Different Stationary Points Obtained at the B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory The Gibbs Free Energy of Different Stationary Points in the Condensed Phase (G298(in solvent) in au) are Obtained at the SMD(Toluene)M06LanL2DZ(Rh)6-31GB3LYPLanL2DZ(Rh)6-31G Level of Theory by Including Thermal and Entropic Corrections as Obtained from the Gas Phase Geometries

Stationary Points E0(gas) H298(gas) G298(gas) G298(in solvent) 1 -6076821244 -607511097 -607563177 -6071734882 2 -5154969217 -51532498 -51537418 -5150469541 3 -3127559309 -312735274 -3127407455 -3126830863

(R)-PPA -3222550671 -3222042658 -3222169558 -3220717269 [Rh2(OAc)4] -1133129934 -113289662 -113297512 -1132440516

TA -6073874288 -607260454 -607308186 -6070359961 N2 -1095207184 -109511813 -109533567 -1094622564 4 -174081914 -1740413039 -1740521573 -1739611371

(4-5)Dagger -1740801225 -1740397663 -1740503767 -1739593947

5 -1631308393 -1630914213 -1631017171 -163016901 (5-6)

Dagger -2146816951 -2146249476 -2146377523 -2145209682

6 -2146836965 -2146266687 -214639297 -2145226085 (6-7)

Dagger -2146830426 -214626472 -2146391306 -214522163

7 -2146854637 -2146284629 -2146410986 -2145242451 TA(6-7)

Dagger -2754241369 -2753546728 -2753704493 -2752261766

(R)-PPA(6-7)Dagger -536941607 -5368340504 -5368566597 -5365943577

((6-7))Dagger -2754241549 -2753549302 -2753696531 -27522543

TA((6-7))Dagger -3361654355 -3360832184 -3361010043 -3359292936

(6-7)Dagger -5369394529 -5368319532 -5368542021 -5365925856

(6-7)DaggerTA -5976811387 -5975607291 -5975859487 -5972968032

S14

7 -1013692892 -1013358545 -1013432926 -1012782428 7 -101370318 -1013368868 -1013442633 -1012789439

(6-8)Dagger -2146797391 -2146228739 -2146354732 -2145181305

TA(6-8)Dagger -275421771 -275352021 -2753675945 -2752229646

(R)-PPA(6-8)Dagger -5369389727 -5368311445 -5368538195 -5365913392

TA(6-8)Dagger -2754220266 -2753522515 -2753678193 -2752230746

(6-8)Dagger -2146800589 -214623158 -2146357533 -2145181785

(R)-PPA(6-8)Dagger -5369394648 -5368316109 -536854272 -5365914856

(6-9)Dagger -214678881 -2146220341 -2146349162 -2145174259

TA(6-9)Dagger -2754207853 -2753510541 -2753668363 -275222159

Type-I Transition States re-(7-11)

Dagger -4236260556 -4235421074 -4235595474 -4233496921

si-(7-11)Dagger -4236268311 -4235429131 -4235599926 -4233501417

re-re-(7-10)Dagger -7363837097 -7362785574 -7362994046 -7360328895

si-si-(7-10)Dagger -7363839186 -7362789665 -7362994029 -7360331463

re-si-(7-10)Dagger -7363842996 -7362792982 -7362996147 -7360331564

si-re-(7-10)Dagger -73638428 -7362793339 -7362997825 -7360336523

Type-II Transition States re-(7-11)

Dagger -536941297 -5368337704 -5368563558 -5365934489

si-(7-11)Dagger -5369423978 -536834982 -5368575349 -5365945761

re-re-(7-10)Dagger -8497002758 -8495717604 -8495972224 -8492781316

si-si-(7-10)Dagger -8496994535 -8495709447 -8495965862 -8492773514

re-si-(7-10)Dagger -8496997074 -8495711378 -8495965664 -849277028

si-re-(7-10)Dagger -8496997164 -8495711914 -8495968151 -8492776736

Type-II Transition States with Axial Ligand of Tartaric acid (TA) re-(7-11)

DaggerTA -5976830013 -5975626034 -5975883839 -5972981759

si-(7-11)DaggerTA -59768408 -5975637823 -5975892906 -5972990004

re-re-(7-10)DaggerTA -9104424645 -9103006363 -9103291077 -9099827333

si-si-(7-10)DaggerTA -9104411831 -9102998007 -9103286739 -9099821861

re-si-(7-10)DaggerTA -9104415671 -9103000229 -9103283014 -9099815978

si-re-(7-10)DaggerTA -9104413946 -9103000078 -9103288146 -9099823445

N-H Insertion Transition States interacting with imine (3) Type-I Transition States

re-(7-11)Dagger -7363827961

-7362779551

-7362990105 -7360317418

si-(7-11)Dagger -7363834631 -73627868 -736299481 -7360320086

Type-II Transition States

re-(7-11)Dagger -849698241 -8495698147 -849595798 -8492755027

si-(7-11)Dagger -8496988079 -8495705203 -8495969746 -8492763081

S15

Table S6 The Total Electronic Energy (E0(Toluene)) and Gibbs Free Energy (G298(in Toluene)) of Different Stationary Points Obtained at the SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory The Gibbs Free Energies in the Condensed Phase (G298(in solvent) in au) at the SMD(Toluene)M06def2-TZVP(Rh)6-31Glevel indicated as G(in

Toluene) is obtained by incorporating thermal and entropic corrections from the SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory

Stationary Points E0(Toluene) H298(Toluene) B3LYP

G298(Toluene)

M06 G298(in Toluene)

a

1 -6076894789 -607518421 -607569728 -607172706 2 -515509185 -515337151 -515384864 -5150454434 3 -3127576649 -3127370121 -3127425251 -3126831236

(R)-PPA -3222579845 -3222072254 -3222195929 -322071412

[Rh2(OAc)4] -113536814 -1135134801 -1135206882 -1134624351 N2 -1095151359 -109506225 -109527978 -109462251 4 -1743059278 -1742653165 -1742758552 -1741796807

(4-5)Dagger -1743042549 -1742638893 -1742742191 -1741782383

5 -1633557089 -1633162642 -1633261481 -1632357539 (5-6)

Dagger -2149069992 -2148502142 -2148626254 -2147395728

6 -2149088431 -2148518122 -2148642272 -2147412941 (6-7)

Dagger -214908378 -2148517698 -2148642439 -2147410052

(6-9)Dagger -2149047189 -2148478414 -2148602541 -2147357632

Type-II Transition States

re-(7-11)Dagger -5371689262 -5370614222 -5370835231 -5368119545

si-(7-11)Dagger -5371699453 -5370625438 -5370845689 -5368131177

re-re-(7-10)Dagger -8499291228 -8498005854 -8498256866 -8494966678

si-si-(7-10)Dagger -8499284276 -8497997719 -8498248849 -8494956077

re-si-(7-10)Dagger -849928564 -8498000415 -8498251981 -8494957268

S16

Optimized Cartesian Coordinates of Different Stationary Points obtained at B3LYP

LanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory -----------------------------------------------------------------------------

1 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-6076821244

Zero-point correction= 0158314 (HartreeParticle)

Thermal correction to Energy= 0170083

Thermal correction to Enthalpy= 0171028

Thermal correction to Gibbs Free Energy= 0118948

Sum of electronic and zero-point Energies= -607523810

Sum of electronic and thermal Energies= -607512041

Sum of electronic and thermal Enthalpies= -607511097

Sum of electronic and thermal Free Energies= -607563177

Cartesian Coordinates

6 -0500399 0402304 -0000062

6 -1621137 -0550197 -0000123

8 -1517469 -1762345 -0000050

8 -2815542 0094842 -0000019

7 -0848465 1673621 -0000037

7 -1119180 2779186 -0000017

6 0942950 0078890 -0000015

6 1386492 -1256233 -0000015

6 1904881 1106962 0000032

6 2751709 -1540050 0000031

1 0660044 -2057333 -0000052

6 3264980 0810382 0000077

1 1596295 2148345 0000033

6 3699154 -0516313 0000077

1 3072778 -2577968 0000030

1 3986253 1622613 0000113

1 4760204 -0747026 0000113

6 -3970207 -0759338 0000068

1 -3980007 -1394704 0889058

1 -4828255 -0087443 0000238

1 -3980247 -1394552 -0889030

-----------------------------------------------------------------------------

2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-5154969217

Zero-point correction= 0160906 (HartreeParticle)

Thermal correction to Energy= 0170997

Thermal correction to Enthalpy= 0171941

Thermal correction to Gibbs Free Energy= 0122742

Sum of electronic and zero-point Energies= -515336016

Sum of electronic and thermal Energies= -515325925

Sum of electronic and thermal Enthalpies= -515324980

Sum of electronic and thermal Free Energies= -515374180

Cartesian Coordinates

S17

6 2779046 0017639 -0018352

8 3232972 -0817970 0739004

7 3503034 0999305 -0637469

1 4504117 0893656 -0620218

1 3085653 1509220 -1399700

8 1464526 0134088 -0351143

6 0587117 -0826108 0273559

1 0729241 -1805226 -0196312

1 0875377 -0925222 1325170

6 -0836004 -0352987 0122504

6 -1193583 0960118 0457826

6 -1829425 -1234285 -0315982

6 -2518627 1379967 0355629

1 -0425230 1652886 0788129

6 -3159522 -0818384 -0409833

1 -1561477 -2252590 -0587053

6 -3506801 0490448 -0075619

1 -2782429 2401460 0615078

1 -3920068 -1514747 -0751460

1 -4539610 0818041 -0152634

-----------------------------------------------------------------------------

3 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-31275593085

Zero-point correction= 0193215 (HartreeParticle)

Thermal correction to Energy= 0205624

Thermal correction to Enthalpy= 0206568

Thermal correction to Gibbs Free Energy= 0151854

Sum of electronic and zero-point Energies= -3127366094

Sum of electronic and thermal Energies= -3127353685

Sum of electronic and thermal Enthalpies= -3127352740

Sum of electronic and thermal Free Energies= -3127407455

Cartesian Coordinates

6 -5762128 -1152861 -0363427

6 -4374978 -1279791 -0424611

6 -3544434 -0200861 -0083420

6 -4127819 1013170 0321350

6 -5511304 1137988 0379833

6 -6332176 0056235 0038644

1 -6396231 -1993588 -0628988

1 -3927532 -2219899 -0738599

1 -3475131 1839675 0581846

1 -5956582 2078181 0692314

1 -7412592 0157998 0086730

6 -2088210 -0363335 -0156843

1 -1737220 -1353505 -0485391

7 -1270796 0583073 0124824

6 0113654 0353348 0094332

6 0713908 -0841988 0529315

6 0940269 1400514 -0347223

6 2098311 -0997444 0493655

S18

1 0097789 -1640747 0930545

6 2321987 1246863 -0402572

1 0475595 2330672 -0657818

6 2892294 0044339 0017359

1 2556855 -1916625 0840465

1 2952262 2053949 -0758449

35 4790918 -0168991 -0037565

-----------------------------------------------------------------------------

(R)-PPA -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-3222550671

Zero-point correction= 0463984 (HartreeParticle)

Thermal correction to Energy= 0507069

Thermal correction to Enthalpy= 0508013

Thermal correction to Gibbs Free Energy= 0381113

Sum of electronic and zero-point Energies= -3222086687

Sum of electronic and thermal Energies= -3222043602

Sum of electronic and thermal Enthalpies= -3222042658

Sum of electronic and thermal Free Energies= -3222169558

Cartesian Coordinates

6 2204140 3457862 -1409347

6 3143302 2434965 -1131492

6 2807422 1305188 -0411217

6 1475431 1221244 0085217

6 0528101 2216814 -0080687

6 0869919 3352143 -0896895

1 4158320 2547706 -1501549

6 -2723936 2928085 1859198

6 -3488296 1814993 1431621

6 -2949276 0805100 0658421

6 -1590676 0946063 0254152

6 -0824669 2067487 0532736

6 -1367727 3061625 1418669

1 -4520957 1735365 1759096

6 -1165592 5078425 2770098

6 -0606337 4156133 1913263

1 -0561453 5900267 3142833

1 0432106 4254383 1620544

6 -2515831 4961952 3176880

6 -3275333 3905428 2731804

1 -2943912 5699767 3848660

1 -4308101 3793192 3050530

6 0307135 5424921 -2048210

6 -0066339 4359222 -1259080

1 -0428921 6176748 -2317024

1 -1090637 4278930 -0917105

6 1635865 5547239 -2517998

6 2561674 4579675 -2206039

1 1916729 6396556 -3133333

1 3581224 4649768 -2575495

8 -1038270 -0067159 -0537085

8 1123260 0070393 0795324

S19

15 0114832 -1003749 0114884

8 -0285513 -2055529 1067292

8 0819237 -1501823 -1237749

1 1020689 -2447329 -1180950

6 -3806018 -0335097 0225852

6 -3453771 -1672562 0455988

6 -5032617 -0059511 -0395522

6 -4313198 -2701264 0064767

6 -5886263 -1094024 -0779848

6 -5530704 -2423149 -0555105

6 3811452 0232848 -0181274

6 4631609 -0186853 -1238254

6 4004940 -0342297 1085049

6 5627319 -1142916 -1033070

6 5001243 -1297418 1282769

6 5820836 -1702988 0228363

1 4489101 0231226 -2228396

1 3390723 -0033370 1921411

1 6605182 -2432700 0391346

1 -2522151 -1917929 0954943

1 -5319757 0969343 -0584879

1 -6195658 -3226380 -0846461

6 -7170227 -0762738 -1494056

6 -3886370 -4129227 0294523

9 -3375744 -4303535 1529978

9 -8071935 -1762605 -1402040

9 -7744637 0353895 -0991879

9 -6960922 -0534896 -2810620

9 -4916191 -4992558 0152142

9 -2929374 -4502811 -0585480

6 6460219 -1617890 -2195624

6 5177464 -1935157 2638016

9 6590728 -0662613 -3141757

9 7700441 -1980790 -1805612

9 5903014 -2694329 -2795496

9 6477477 -2202065 2892593

9 4719773 -1144732 3630694

9 4511363 -3107660 2719508

-----------------------------------------------------------------------------

TA (Tartaric Acid) -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-6073874288

Zero-point correction= 0115860 (HartreeParticle)

Thermal correction to Energy= 0126031

Thermal correction to Enthalpy= 0126975

Thermal correction to Gibbs Free Energy= 0079243

Sum of electronic and zero-point Energies= -607271569

Sum of electronic and thermal Energies= -607261398

Sum of electronic and thermal Enthalpies= -607260454

Sum of electronic and thermal Free Energies= -607308186

Cartesian Coordinates

6 0574579 0415351 -0502604

S20

1 0456150 0580145 -1584439

8 0561756 1634693 0211895

1 -0343398 1986682 0163826

6 -0514444 -0566568 -0054604

1 -0441014 -1456994 -0690117

8 -0313972 -0876243 1318380

1 -0722026 -1732551 1499540

6 -1906381 0052577 -0194499

8 -2141600 1242532 -0297202

8 -2872829 -0878750 -0125302

1 -3726348 -0411312 -0141779

6 1944569 -0252955 -0298044

8 2227875 -1297408 -0834952

8 2775831 0417720 0505510

1 2290214 1203243 0824842

-----------------------------------------------------------------------------

[Rh2(OAc)4] -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-11331299337

Zero-point correction= 0210586 (HartreeParticle)

Thermal correction to Energy= 0232369

Thermal correction to Enthalpy= 0233313

Thermal correction to Gibbs Free Energy= 0154814

Sum of electronic and zero-point Energies= -1132919348

Sum of electronic and thermal Energies= -1132897564

Sum of electronic and thermal Enthalpies= -1132896620

Sum of electronic and thermal Free Energies= -1132975120

Cartesian Coordinates

45 0003069 -0003793 1193282

45 0003729 -0003149 -1193183

8 -1450862 1460339 -1133841

6 -1864590 1866559 0000248

8 -1453043 1458238 1134241

6 -2962888 2903965 -0001174

1 -3930253 2392537 -0051333

1 -2930879 3491640 0917148

1 -2872873 3547269 -0877862

8 1457667 -1465780 -1133762

6 1870909 -1872504 0000369

8 1458534 -1464929 1134355

6 2969505 -2909365 -0001168

1 2941110 -3493649 0919396

1 2876146 -3556046 -0875042

1 3936319 -2397541 -0057371

8 1466632 1451296 -1132943

6 1872142 1865055 0001364

8 1464556 1452061 1135161

6 2907563 2965095 0001304

1 3509165 2919207 0910077

1 3537553 2890849 -0886340

1 2393449 3932024 -0023584

8 -1456712 -1461346 1132751

S21

6 -1869277 -1868099 -0001644

8 -1457605 -1459209 -1135340

6 -2966244 -2906849 0000406

1 -2961204 -3467055 -0935252

1 -2848480 -3575978 0854417

1 -3932023 -2399382 0098080

-----------------------------------------------------------------------------

N2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-1095207184

Zero-point correction= 0005600 (HartreeParticle)

Thermal correction to Energy= 0007961

Thermal correction to Enthalpy= 0008905

Thermal correction to Gibbs Free Energy= -0012849

Sum of electronic and zero-point Energies= -109515118

Sum of electronic and thermal Energies= -109512758

Sum of electronic and thermal Enthalpies= -109511813

Sum of electronic and thermal Free Energies= -109533567

Cartesian Coordinates

7 0000000 0000000 0552646

7 0000000 0000000 -0552646

-----------------------------------------------------------------------------

4 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-17408191398

Zero-point correction= 0369815 (HartreeParticle)

Thermal correction to Energy= 0405156

Thermal correction to Enthalpy= 0406101

Thermal correction to Gibbs Free Energy= 0297567

Sum of electronic and zero-point Energies= -1740449324

Sum of electronic and thermal Energies= -1740413983

Sum of electronic and thermal Enthalpies= -1740413039

Sum of electronic and thermal Free Energies= -1740521573

Cartesian Coordinates

6 2291966 0505940 2107405

8 1045030 0709546 1931860

45 0164960 0105913 0159621

8 0684491 1915855 -0727315

6 1829080 2024172 -1278037

8 2712942 1115808 -1357598

45 2323194 -0732347 -0519228

8 1814488 -2535680 0357907

6 0683780 -2650834 0922924

8 -0208026 -1742741 1010614

8 -0560241 -0557320 -1667951

6 0231761 -1136322 -2479640

8 1468136 -1361793 -2289229

8 3077491 -0062752 1287826

S22

6 -2134179 0858336 0949513

6 -2004456 2323144 0652661

8 -1583640 3130367 1456183

8 -2394019 2624096 -0594731

6 -2189574 3997451 -0974180

1 -2577419 4076447 -1989404

1 -2729363 4666890 -0301004

1 -1123976 4231516 -0945732

7 -1841213 0662347 2252329

7 -1555515 0483256 3326252

6 -3121082 -0109865 0373721

6 -3686046 -1117407 1175084

6 -3495676 -0041158 -0978684

6 -4601148 -2023586 0644043

1 -3418571 -1204316 2223314

6 -4420509 -0945133 -1498212

1 -3055890 0708522 -1618882

6 -4978116 -1941334 -0696427

1 -5023841 -2790538 1286595

1 -4700226 -0869254 -2545317

1 -5695836 -2643706 -1109726

6 2880996 1012163 3404226

1 2210717 0777134 4233912

1 3867084 0578403 3571202

1 2971438 2102031 3350491

6 -0351802 -1568537 -3806525

1 -0298008 -0727869 -4506866

1 0222156 -2398625 -4220338

1 -1400421 -1844278 -3683855

6 2154049 3365084 -1899400

1 1458332 3561337 -2720992

1 2018386 4154468 -1154939

1 3176915 3376077 -2275353

6 0355179 -3980799 1563194

1 1129412 -4714618 1339838

1 0275987 -3849339 2646796

1 -0615284 -4330927 1201961

-----------------------------------------------------------------------------

(4-5)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-3985785 cm-1)

Electronic energy=-1740801225

Zero-point correction= 0367371 (HartreeParticle)

Thermal correction to Energy= 0402618

Thermal correction to Enthalpy= 0403562

Thermal correction to Gibbs Free Energy= 0297458

Sum of electronic and zero-point Energies= -1740433854

Sum of electronic and thermal Energies= -1740398607

Sum of electronic and thermal Enthalpies= -1740397663

Sum of electronic and thermal Free Energies= -1740503767

Cartesian Coordinates

6 2112548 0980327 2044796

8 0851965 0948000 1838426

S23

45 0124715 0049052 0117178

8 0407107 1828098 -0931916

6 1537044 2061752 -1478205

8 2553132 1306497 -1461557

45 2449406 -0488475 -0444324

8 2212529 -2257683 0616985

6 1106821 -2502172 1177011

8 0061592 -1761995 1147478

8 -0407056 -0909733 -1652270

6 0503672 -1412365 -2392114

8 1749416 -1412306 -2160482

8 3007138 0480192 1301383

6 -1949875 0542706 0575583

6 -2121075 2035603 0514201

8 -1921777 2818771 1419446

8 -2460357 2387179 -0739654

6 -2388932 3796500 -1019476

1 -2719334 3903843 -2052209

1 -3039174 4357402 -0344169

1 -1360200 4143219 -0906062

7 -1889638 0374673 2344219

7 -1583198 -0064670 3315463

6 -3090834 -0321031 0188924

6 -2890665 -1699312 -0019840

6 -4392193 0204156 0039102

6 -3958081 -2520721 -0374967

1 -1897620 -2109523 0106029

6 -5452317 -0617838 -0327604

1 -4568930 1261986 0199777

6 -5237067 -1983645 -0533618

1 -3790871 -3582106 -0532687

1 -6446598 -0197624 -0445692

1 -6066353 -2626603 -0815109

6 2563301 1707474 3292886

1 1941372 1413763 4141653

1 3613541 1498485 3497047

1 2430283 2783974 3144391

6 0038135 -2044202 -3686870

1 -0055356 -1261163 -4447071

1 0765920 -2778989 -4033360

1 -0943525 -2502270 -3553393

6 1666804 3385218 -2202732

1 0800266 3541450 -2849934

1 1685292 4196231 -1467352

1 2586260 3410088 -2787685

6 0992930 -3780438 1979881

1 1857468 -4419616 1801073

1 0940537 -3531007 3044588

1 0070635 -4305794 1719511

-----------------------------------------------------------------------------

5 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-16313083925

Zero-point correction= 0360004 (HartreeParticle)

S24

Thermal correction to Energy= 0393235

Thermal correction to Enthalpy= 0394180

Thermal correction to Gibbs Free Energy= 0291221

Sum of electronic and zero-point Energies= -1630948388

Sum of electronic and thermal Energies= -1630915157

Sum of electronic and thermal Enthalpies= -1630914213

Sum of electronic and thermal Free Energies= -1631017171

Cartesian Coordinates

6 1539901 0942109 2342779

8 0367878 0979469 1834222

45 -0000482 0078654 0006323

8 0567126 1836698 -0947170

6 1803193 2037532 -1206413

8 2765267 1257783 -0950959

45 2386139 -0543231 0003029

8 1844826 -2300945 0964594

6 0628714 -2503268 1242396

8 -0354457 -1729605 0971450

8 -0132990 -0904117 -1829297

6 0915291 -1431100 -2343549

8 2073803 -1444376 -1840633

8 2563561 0395005 1838416

6 -1948662 0608236 0054332

6 -2197090 2055137 0273983

8 -2301459 2545810 1381926

8 -2269960 2733507 -0881033

6 -2353768 4165282 -0754253

1 -2426594 4543300 -1773245

1 -3233144 4452878 -0173041

1 -1456654 4551497 -0265079

6 -3091380 -0254093 0014495

6 -2970717 -1580453 -0480038

6 -4369251 0189193 0460190

6 -4082986 -2410489 -0540557

1 -2006340 -1913830 -0837373

6 -5463347 -0660427 0429598

1 -4470661 1190599 0864772

6 -5323021 -1958822 -0078471

1 -3987004 -3415816 -0938993

1 -6427944 -0318878 0792163

1 -6185566 -2618613 -0113750

6 1690936 1620373 3687063

1 1073088 1099962 4424896

1 2734008 1608542 4003315

1 1324253 2648095 3622222

6 0724904 -2082969 -3696896

1 0520496 -1307796 -4442147

1 1620088 -2635349 -3982390

1 -0141263 -2749163 -3671287

6 2131564 3358892 -1869639

1 1386317 3590839 -2633493

1 2099455 4153388 -1116560

1 3130433 3324882 -2305318

6 0284401 -3769506 1997784

1 1071217 -4513210 1867340

S25

1 0198943 -3531453 3063438

1 -0678552 -4161491 1664706

-----------------------------------------------------------------------------

(5-6)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1480310 cm-1)

Electronic energy=-21468169509

Zero-point correction= 0522932 (HartreeParticle)

Thermal correction to Energy= 0566531

Thermal correction to Enthalpy= 0567475

Thermal correction to Gibbs Free Energy= 0439427

Sum of electronic and zero-point Energies= -2146294019

Sum of electronic and thermal Energies= -2146250420

Sum of electronic and thermal Enthalpies= -2146249476

Sum of electronic and thermal Free Energies= -2146377523

Cartesian Coordinates

6 -0730684 0213275 -0529911

6 -1375916 -1111184 -0795806

8 -1756519 -1919863 0033164

45 1294842 -0034113 -0091202

8 1883559 1309120 -1563678

6 3128041 1536763 -1749828

8 4091162 1036424 -1100266

45 3692235 -0337377 0400021

8 3135538 -1705551 1858743

6 1909105 -1929505 2065377

8 0924535 -1393787 1447170

8 1488624 -1607990 -1434837

6 2627479 -2168966 -1585495

8 3704715 -1860581 -0999095

8 1298980 1481028 1352487

6 2394976 1766236 1963262

8 3513123 1216837 1777175

8 -1385467 -1345752 -2122840

6 -1704506 -2694269 -2511007

1 -1623166 -2709184 -3597377

1 -2717817 -2956316 -2197394

1 -0993894 -3390957 -2061981

7 -1404208 0313243 1684254

6 -2601585 0981884 1818076

8 -2707698 2171975 2037398

8 -3632562 0133638 1597909

1 -1387949 -0703004 1707955

1 -0572015 0813371 1981678

6 -1372418 1415362 -1019006

6 -2653306 1382057 -1629999

6 -0729150 2669407 -0882452

6 -3241169 2542944 -2114419

1 -3175149 0437534 -1733784

6 -1328334 3828493 -1360962

1 0233331 2709203 -0391640

6 -2578012 3768072 -1982812

1 -4216026 2498264 -2590386

S26

1 -0823658 4783165 -1248483

1 -3040694 4676026 -2359635

6 -4942708 0718377 1580342

1 -5271132 0883245 2614227

1 -4886870 1700369 1099436

6 -5894002 -0203338 0850541

6 -5475457 -1405767 0270628

6 -7240965 0171285 0749755

6 -6394897 -2215846 -0402390

1 -4436613 -1706883 0350040

6 -8154782 -0638160 0077284

1 -7576661 1103267 1199910

6 -7733222 -1837376 -0503075

1 -6059776 -3149844 -0845364

1 -9195395 -0334096 0007148

1 -8444205 -2470547 -1026070

6 1545299 -2927206 3144488

1 0896411 -2448847 3883932

1 0980798 -3752423 2700762

1 2443674 -3308390 3629648

6 2669088 -3334805 -2550910

1 2238392 -4215742 -2062945

1 2068221 -3113005 -3435431

1 3698986 -3555962 -2832075

6 3469269 2479573 -2884186

1 3546193 1900307 -3810693

1 2681051 3222931 -3014341

1 4430456 2960628 -2698014

6 2301216 2855750 3009447

1 1746928 3709774 2612768

1 1746017 2477836 3874371

1 3297485 3161301 3328787

-----------------------------------------------------------------------------

6 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-21468369648

Zero-point correction= 0526055 (HartreeParticle)

Thermal correction to Energy= 0569334

Thermal correction to Enthalpy= 0570278

Thermal correction to Gibbs Free Energy= 0443995

Sum of electronic and zero-point Energies= -2146310910

Sum of electronic and thermal Energies= -2146267631

Sum of electronic and thermal Enthalpies= -2146266687

Sum of electronic and thermal Free Energies= -2146392970

Cartesian Coordinates

6 -1015897 0331991 -0144763

6 -1563707 -0891417 -0774249

8 -1873126 -1885986 -0116067

45 1226159 -0086408 -0066294

8 1753912 1448858 -1350172

6 2987962 1706363 -1538878

8 3975392 1110531 -1008420

S27

45 3620890 -0463197 0287345

8 3087841 -2021336 1569006

6 1868822 -2268279 1787024

8 0869589 -1641857 1285746

8 1339415 -1420851 -1648922

6 2465462 -1955898 -1924529

8 3563843 -1762187 -1322877

8 1264154 1180353 1604902

6 2383199 1378396 2209343

8 3491343 0873566 1889585

8 -1629754 -0859775 -2112217

6 -1968372 -2103342 -2745421

1 -1970453 -1891589 -3814608

1 -2953588 -2447045 -2421732

1 -1219864 -2860867 -2505614

7 -1273727 0155764 1334237

6 -2581711 0528560 1947972

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1 -1156359 -0872980 1450045

1 -0520379 0620487 1872263

6 -1270796 1717249 -0625289

6 -1377830 2022244 -1997652

6 -1356586 2793245 0282270

6 -1591921 3328519 -2427714

1 -1285488 1229937 -2726032

6 -1571306 4100582 -0155157

1 -1230925 2637227 1348217

6 -1696926 4379712 -1514158

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S28

1 4168420 3387175 -2167255

6 2342667 2322598 3390585

1 2139062 3336337 3031161

1 1529640 2044082 4066513

1 3294703 2309539 3920719

-----------------------------------------------------------------------------

(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-9958299 cm-1)

Electronic energy=-21468304255

Zero-point correction= 0521830 (HartreeParticle)

Thermal correction to Energy= 0564762

Thermal correction to Enthalpy= 0565706

Thermal correction to Gibbs Free Energy= 0439119

Sum of electronic and zero-point Energies= -2146308596

Sum of electronic and thermal Energies= -2146265664

Sum of electronic and thermal Enthalpies= -2146264720

Sum of electronic and thermal Free Energies= -2146391306

Cartesian Coordinates

6 -0378530 1615399 -0595021

6 0253096 2199167 -1775320

8 -0120783 1766560 -2904508

45 1185938 -0049740 -0089065

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6 -0245997 4147612 2246566

1 0840557 3867368 0421796

6 -1973089 2545791 2720490

S29

1 -2226386 0975182 1293394

6 -1259422 3686475 3088061

1 0325155 5031593 2517502

1 -2758648 2161211 3365752

1 -1485603 4204262 4015594

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1 -7806667 -2924754 -1553609

1 -7042527 -1633317 2478203

1 -8111858 -3222475 0894442

-----------------------------------------------------------------------------

TA(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8724055 cm-1)

Electronic energy=-27542413691

Zero-point correction= 0638723 (HartreeParticle)

Thermal correction to Energy= 0693697

Thermal correction to Enthalpy= 0694641

Thermal correction to Gibbs Free Energy= 0536876

Sum of electronic and zero-point Energies= -2753602646

Sum of electronic and thermal Energies= -2753547672

Sum of electronic and thermal Enthalpies= -2753546728

Sum of electronic and thermal Free Energies= -2753704493

Cartesian Coordinates

6 2681524 -1567741 -0030922

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45 0344510 -1075666 -0209277

S30

8 -0282265 -2830496 0657549

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S31

6 6310082 5437643 -1202229

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6 -8246782 1951351 0576773

8 -8900317 2564828 -0232961

8 -8606715 1802617 1857165

1 -7902706 1282548 2291008

-----------------------------------------------------------------------------

(R)-PPA(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-9881507 cm-1)

Electronic energy=-53694160703

Zero-point correction= 0987729 (HartreeParticle)

Thermal correction to Energy= 1074622

Thermal correction to Enthalpy= 1075566

Thermal correction to Gibbs Free Energy= 0849473

Sum of electronic and zero-point Energies= -5368428341

Sum of electronic and thermal Energies= -5368341448

Sum of electronic and thermal Enthalpies= -5368340504

Sum of electronic and thermal Free Energies= -5368566597

Cartesian Coordinates

7 -5437876 0221282 1404694

6 -6837565 0600838 1396054

8 -6955342 1768972 0756348

6 -5097648 -1236043 1301056

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S32

8 -1065885 -1892083 -1868601

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S33

6 4441371 2468525 -0106498

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S34

9 0494942 -4803809 -0649273

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6 -0049511 6124609 2034168

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9 0806988 5872477 -3525464

9 0621106 3710603 -3454684

-----------------------------------------------------------------------------

((6-7))Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6660393 cm-1)

Electronic energy=-27542415494

Zero-point correction= 0637863 (HartreeParticle)

Thermal correction to Energy= 0691303

Thermal correction to Enthalpy= 0692247

Thermal correction to Gibbs Free Energy= 0545018

Sum of electronic and zero-point Energies= -2753603686

Sum of electronic and thermal Energies= -2753550247

Sum of electronic and thermal Enthalpies= -2753549302

Sum of electronic and thermal Free Energies= -2753696531

Cartesian Coordinates

6 -0708104 1712637 0949264

6 -0803071 1331284 2330904

8 -0047715 0541744 2997768

45 -1828649 -0145870 -0064221

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S35

6 -2760601 3204335 0767310

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6 -3410110 4331517 0276215

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6 -1441839 4952908 -0946466

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6 -0381635 -3716535 1939888

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1 5626990 -2454454 -1213608

S36

-----------------------------------------------------------------------------

TA((6-7))Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2129487 cm-1)

Electronic energy=-33616543545

Zero-point correction= 0755814 (HartreeParticle)

Thermal correction to Energy= 0821226

Thermal correction to Enthalpy= 0822171

Thermal correction to Gibbs Free Energy= 0644312

Sum of electronic and zero-point Energies= -3360898540

Sum of electronic and thermal Energies= -3360833128

Sum of electronic and thermal Enthalpies= -3360832184

Sum of electronic and thermal Free Energies= -3361010043

Cartesian Coordinates

6 -1875958 -2419691 0366205

6 -1974412 -2594388 1771453

8 -2346464 -1750836 2671701

45 0413421 -1371276 0304592

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S37

1 0439916 2685027 -2806061

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S38

6 8527503 2749879 -0491443

8 8681918 3937462 -0333674

8 9491815 1929187 -0922660

1 9099955 1036196 -0980541

-----------------------------------------------------------------------------

(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6222485 cm-1)

Electronic energy=-53693945293

Zero-point correction= 0987340 (HartreeParticle)

Thermal correction to Energy= 1074053

Thermal correction to Enthalpy= 1074998

Thermal correction to Gibbs Free Energy= 0852508

Sum of electronic and zero-point Energies= -5368407189

Sum of electronic and thermal Energies= -5368320476

Sum of electronic and thermal Enthalpies= -5368319532

Sum of electronic and thermal Free Energies= -5368542021

Cartesian Coordinates

7 1018033 0172791 0998849

6 1547920 0603116 2300537

8 1097402 -0276740 3198041

6 1078639 1104134 -0149294

6 0767681 0469703 -1340533

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1 -0612769 2082703 1771292

S39

6 -0181742 5177152 0455708

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6 -8525193 -0962312 -3615373

6 -8032614 0201111 -3071491

1 -9306722 -0927402 -4368446

1 -8415569 1166513 -3391652

S40

6 -7904390 -3960079 1575301

6 -7128569 -3041665 0903292

1 -8942659 -3727703 1793456

1 -7558619 -2094175 0602199

6 -7362484 -5199041 1991785

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6 -4591516 3709646 -0910604

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6 -4208373 4938573 -0370231

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6 -4159145 5120685 1010063

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1 -5091842 1997100 1979304

1 -3872088 6078299 1427428

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6 -3896494 6093904 -1284520

9 -5010258 6807433 -1575773

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9 -5185412 3386328 4008455

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9 -0229532 -6349637 -3240595

9 1298810 -4804036 -3321785

-----------------------------------------------------------------------------

(6-7)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-3995958 cm-1)

Electronic energy=-59768113872

Zero-point correction= 1104522 (HartreeParticle)

Thermal correction to Energy= 1203152

Thermal correction to Enthalpy= 1204096

S41

Thermal correction to Gibbs Free Energy= 0951900

Sum of electronic and zero-point Energies= -5975706865

Sum of electronic and thermal Energies= -5975608235

Sum of electronic and thermal Enthalpies= -5975607291

Sum of electronic and thermal Free Energies= -5975859487

Cartesian Coordinates

7 -0145821 0099970 1177967

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8 -0148818 -0228360 3401206

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S42

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S43

6 -5452172 3982214 -1064662

6 -5758482 2995551 1113761

6 -5037662 5171616 -0466261

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9 -6058393 3434530 3837123

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6 0128917 -3708793 2390897

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-----------------------------------------------------------------------------

7 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-10137031797

Zero-point correction= 0313425 (HartreeParticle)

S44

Thermal correction to Energy= 0333368

Thermal correction to Enthalpy= 0334312

Thermal correction to Gibbs Free Energy= 0260547

Sum of electronic and zero-point Energies= -1013389755

Sum of electronic and thermal Energies= -1013369812

Sum of electronic and thermal Enthalpies= -1013368868

Sum of electronic and thermal Free Energies= -1013442633

Cartesian Coordinates

6 1958158 -0328915 0244868

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8 1824584 -2724352 0230438

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1 -6442743 -0206175 2192123

1 -6007122 2235003 -1322999

1 -7256569 1641131 0742103

1 0978214 -2581442 -0284143

-----------------------------------------------------------------------------

7 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-10136928918

Zero-point correction= 0313090 (HartreeParticle)

S45

Thermal correction to Energy= 0333403

Thermal correction to Enthalpy= 0334347

Thermal correction to Gibbs Free Energy= 0259966

Sum of electronic and zero-point Energies= -1013379802

Sum of electronic and thermal Energies= -1013359489

Sum of electronic and thermal Enthalpies= -1013358545

Sum of electronic and thermal Free Energies= -1013432926

Cartesian Coordinates

6 -1966382 0359828 0287872

6 -2163797 1705424 0240034

8 -3347655 2306607 -0039702

8 -1169845 2571603 0470570

6 -1039012 3675264 -0446918

1 -0198898 4261822 -0074145

1 -1944046 4286354 -0459392

1 -0813218 3295358 -1446381

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1 6980365 -1792395 -0690554

1 7273167 -0781155 1562850

1 -3963764 1636324 -0372913

-----------------------------------------------------------------------------

(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1104784 cm-1)

Electronic energy=-21467973913

Zero-point correction= 0524914 (HartreeParticle)

S46

Thermal correction to Energy= 0567708

Thermal correction to Enthalpy= 0568653

Thermal correction to Gibbs Free Energy= 0442659

Sum of electronic and zero-point Energies= -2146272477

Sum of electronic and thermal Energies= -2146229683

Sum of electronic and thermal Enthalpies= -2146228739

Sum of electronic and thermal Free Energies= -2146354732

Cartesian Coordinates

6 3403513 -2201751 -0845733

8 2581541 -2019079 0109807

45 1738919 -0129892 0362952

8 3359321 0443495 1472143

6 4365782 0957928 0888259

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1 -1359571 3532100 3670573

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6 -6239311 -0517931 -2309260

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S47

6 -7011567 1141531 -0203627

1 -6131819 -0342518 1088095

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1 -1767300 -0975363 -2598910

1 -0850811 -0325740 -3992535

1 -0590030 -1990499 -3457769

-----------------------------------------------------------------------------

TA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-751127 cm-1)

Electronic energy=-27542177098

Zero-point correction= 0641985 (HartreeParticle)

Thermal correction to Energy= 0696556

Thermal correction to Enthalpy= 0697500

Thermal correction to Gibbs Free Energy= 0541765

Sum of electronic and zero-point Energies= -2753575724

Sum of electronic and thermal Energies= -2753521154

Sum of electronic and thermal Enthalpies= -2753520210

Sum of electronic and thermal Free Energies= -2753675945

Cartesian Coordinates

6 1707046 -2129316 -2338884

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45 0119256 -1704749 0062256

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8 -2225753 -3493408 0388906

S48

8 -2902856 -2982112 -1745042

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S49

1 6434165 2268646 1587753

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1 5027916 4049277 1485329

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8 8600123 3087707 0253618

8 7865304 3687903 -1779851

1 7079712 3450462 -2309469

-----------------------------------------------------------------------------

(R)-PPA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-650225 cm-1)

Electronic energy=-53693897274

Zero-point correction= 0990405 (HartreeParticle)

Thermal correction to Energy= 1077338

Thermal correction to Enthalpy= 1078282

Thermal correction to Gibbs Free Energy= 0851532

Sum of electronic and zero-point Energies= -5368399323

Sum of electronic and thermal Energies= -5368312390

Sum of electronic and thermal Enthalpies= -5368311445

Sum of electronic and thermal Free Energies= -5368538195

Cartesian Coordinates

6 2392666 0360472 0901233

8 3070084 -0686140 0625161

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S50

6 6131831 -1493253 -1120279

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1 7519551 1056359 4171789

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1 7510007 3323696 3357374

6 10013502 2345673 0562484

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6 9669634 3686124 0754795

1 8501588 5079204 1915643

1 10713399 2068992 -0220082

1 10104049 4454538 0121962

6 3065103 1425858 1741127

1 2334147 1932943 2371764

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6 -0511582 -4060647 -3404557

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1 -1203481 -4712110 -2863735

1 -1088714 -3510371 -4149858

6 -0366070 -3376660 2599931

1 -1384190 -3723346 2406427

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6 -7733423 0809067 1557182

6 -7218928 -0499457 1383488

6 -6041013 -0737954 0703994

6 -5365050 0382337 0143449

6 -5840917 1681436 0226176

6 -7033563 1924816 0991382

1 -7768971 -1336280 1804989

6 -4809863 4702255 -1953367

6 -3467041 4842398 -1519808

6 -2904780 3978026 -0603607

6 -3729406 2944029 -0083214

6 -5064500 2784008 -0413805

6 -5626040 3656316 -1409155

1 -2865677 5649245 -1929570

6 -7435933 4349366 -2886221

6 -6943260 3498447 -1921481

S51

1 -8442776 4204424 -3266530

1 -7560620 2688356 -1552363

6 -6641607 5404828 -3392714

6 -5354963 5571958 -2936540

1 -7045275 6070851 -4149298

1 -4727424 6366395 -3331483

6 -8675677 3416825 1999656

6 -7531678 3230668 1255229

1 -9032559 4424259 2192288

1 -6994608 4089594 0871564

6 -9386856 2310703 2521749

6 -8920151 1035209 2306364

1 -10290732 2472859 3101102

1 -9445410 0177385 2717752

8 -3140915 2028866 0798244

8 -4169063 0139616 -0531610

15 -2757530 0590351 0145822

8 -1689067 0603123 -0888186

8 -2524340 -0281241 1432583

1 -1753046 -0924784 1320409

6 -1486149 4118131 -0174936

6 -0451521 4065543 -1118902

6 -1166093 4320656 1172835

6 0873470 4231707 -0718447

6 0161077 4499197 1563793

6 1185955 4466341 0620384

6 -5495968 -2116869 0590376

6 -5378411 -2913045 1737471

6 -5112874 -2657974 -0645921

6 -4891228 -4218097 1650179

6 -4639302 -3967101 -0726901

6 -4523171 -4756179 0418069

1 -5650062 -2505036 2704695

1 -5180207 -2056971 -1544650

1 -4147893 -5770271 0350743

1 -0679830 3867832 -2159398

1 -1953254 4353093 1917149

1 2214829 4618627 0926059

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9 1575204 3942511 -2969895

9 1581099 5453166 3200311

9 -0519897 5197227 3723285

9 0791247 3469174 3599368

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6 -4682050 -5021497 2905527

6 -4312045 -4560214 -2072748

9 -5565131 -4689587 3870269

9 -4794583 -6346592 2681604

9 -3442621 -4814703 3422069

9 -3358265 -5518518 -1974035

9 -5395104 -5144944 -2632086

9 -3869179 -3630271 -2940916

-----------------------------------------------------------------------------

S52

TA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-499597 cm-1)

Electronic energy=-27542202655

Zero-point correction= 0642154 (HartreeParticle)

Thermal correction to Energy= 0696806

Thermal correction to Enthalpy= 0697750

Thermal correction to Gibbs Free Energy= 0542073

Sum of electronic and zero-point Energies= -2753578111

Sum of electronic and thermal Energies= -2753523460

Sum of electronic and thermal Enthalpies= -2753522515

Sum of electronic and thermal Free Energies= -2753678193

Cartesian Coordinates

6 -1177050 -0444000 3064220

8 -0012192 -0415422 2553494

45 0186497 -0147397 0525506

8 0119762 -2223081 0252643

6 -0979913 -2819136 0137293

8 -2134258 -2242053 0170098

45 -2223528 -0164266 0372217

8 -2190939 1881065 0561765

6 -1065946 2458580 0736642

8 0065743 1884069 0786640

8 0227278 0122627 -1550239

6 -0873680 0125956 -2203511

8 -2025861 0019707 -1691176

8 -2276806 -0361548 2426788

6 3231328 1131361 -0373879

6 3391874 0156577 0628621

8 3340844 -1076586 0398175

8 3620983 0632614 1888645

7 3002920 0498672 -1701710

1 3262707 1199261 -2407062

6 3768024 -0756581 -2041273

8 3211553 -1658216 -2605844

8 5051985 -0562831 -1816877

6 3227674 2579029 -0360112

6 3769803 3325487 0717697

6 2692580 3328161 -1439215

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1 4186447 2793797 1562352

6 2725250 4723585 -1455973

1 2181684 2830247 -2261812

6 3269396 5433592 -0388086

1 4211761 5246400 1543434

1 2304667 5252990 -2307467

1 3292526 6519042 -0396761

1 2002162 0253963 -1861303

6 3592629 -0343510 2935269

1 3856687 0200765 3843587

1 2592886 -0774824 3036340

1 4313598 -1144615 2754372

6 -7233058 0273774 -0184299

1 -7141337 0505492 0886940

8 -6594102 1252868 -0979999

S53

1 -5659746 1278551 -0720502

6 -6691336 -1143156 -0404161

1 -7233008 -1812065 0279027

8 -6891662 -1502458 -1761242

1 -6750543 -2454835 -1842701

6 -5195611 -1228325 -0095662

8 -4522973 -0230629 0181926

8 -4724848 -2451708 -0204666

1 -3732335 -2483281 -0070562

6 -8734631 0286439 -0515057

8 -9510838 -0465549 0024360

8 -9098632 1200529 -1421018

1 -8284768 1656550 -1710231

6 -1264575 -0556528 4568597

1 -1229839 0450638 4997771

1 -2206011 -1023044 4861570

1 -0414664 -1121033 4955150

6 -1077325 3957024 0923702

1 -1032364 4177630 1995555

1 -0194080 4394129 0453986

1 -1992837 4387105 0515912

6 -0976989 -4316658 -0051076

1 -1536698 -4788867 0761906

1 -1480467 -4569671 -0989058

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6 -0779461 0284646 -3703255

1 -0464055 1307027 -3936757

1 -0025147 -0399575 -4100635

1 -1745936 0095269 -4169657

6 5918524 -1725505 -2031469

1 6292956 -1667222 -3057229

1 5295919 -2617395 -1934471

6 7034402 -1693805 -1025828

6 6743408 -1793282 0342449

6 8365054 -1595669 -1443136

6 7778275 -1792524 1275405

1 5705250 -1853524 0659813

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1 8593227 -1513166 -2503125

6 9108306 -1702105 0853393

1 7549168 -1865388 2334760

1 10432522 -1530939 -0839939

1 9912298 -1705649 1583936

-----------------------------------------------------------------------------

(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-708180 cm-1)

Electronic energy=-21468005889

Zero-point correction= 0525340 (HartreeParticle)

Thermal correction to Energy= 0568064

Thermal correction to Enthalpy= 0569008

Thermal correction to Gibbs Free Energy= 0443056

Sum of electronic and zero-point Energies= -2146275249

Sum of electronic and thermal Energies= -2146232525

Sum of electronic and thermal Enthalpies= -2146231580

S54

Sum of electronic and thermal Free Energies= -2146357533

Cartesian Coordinates

6 -2970566 -0846682 2527990

8 -1747172 -0691502 2207390

45 -1283975 -0327310 0236679

8 -1132842 -2363227 -0094819

6 -2177843 -3019834 -0397925

8 -3349643 -2536850 -0545963

45 -3619239 -0513581 -0275622

8 -3788570 1525670 0011297

6 -2749401 2177944 0358358

8 -1588913 1688223 0538703

8 -0961719 0041666 -1789280

6 -1949763 -0006505 -2606938

8 -3152438 -0209691 -2278405

8 -3960458 -0825743 1727895

6 1756087 1251776 -0167331

6 1828398 0196044 0762432

8 1836370 -1012412 0422056

8 1904531 0565531 2074661

7 1714184 0730437 -1559317

1 1989557 1508576 -2170590

6 2600723 -0434583 -1924451

8 2183537 -1286626 -2660432

8 3824622 -0219274 -1488095

6 1717498 2692706 -0031883

6 2128276 3351642 1155396

6 1281576 3523804 -1095659

6 2116750 4737183 1251059

1 2464126 2755362 1993034

6 1291043 4915776 -0995187

1 0866185 3090979 -2004538

6 1709576 5539342 0178160

1 2446551 5201766 2177072

1 0950441 5510209 -1839434

1 1713675 6621917 0260575

1 0756181 0428219 -1847512

6 1794824 -0496979 3028290

1 1956997 -0028496 4000466

1 0799662 -0949068 2993703

1 2547145 -1269649 2852652

6 -3274638 -1042012 3994602

1 -3379278 -0058545 4465398

1 -4211653 -1586311 4118199

1 -2453002 -1567491 4483870

6 -2904587 3660559 0602363

1 -3062453 3825965 1673557

1 -1990362 4181857 0312856

1 -3767677 4048147 0059617

6 -2025239 -4513130 -0570831

1 -2189242 -4997652 0397806

1 -2769311 -4891513 -1273365

1 -1014952 -4750851 -0906467

6 -1636030 0215876 -4067329

1 -1439463 1280397 -4235183

S55

1 -0738271 -0343585 -4341776

1 -2479388 -0088330 -4686950

6 4786516 -1300099 -1725548

1 5320588 -1058798 -2648702

1 4214218 -2217293 -1879817

6 5718355 -1397947 -0550788

6 5212092 -1708081 0719790

6 7094374 -1218684 -0720816

6 6080761 -1835468 1801808

1 4139055 -1827279 0848827

6 7963963 -1356270 0363425

1 7488991 -0972903 -1703837

6 7457339 -1664056 1625940

1 5685059 -2072209 2785399

1 9031888 -1218039 0221536

1 8131123 -1768453 2471650

-----------------------------------------------------------------------------

(R)-PPA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-414624 cm-1)

Electronic energy=-53693946481

Zero-point correction= 0990776 (HartreeParticle)

Thermal correction to Energy= 1077595

Thermal correction to Enthalpy= 1078539

Thermal correction to Gibbs Free Energy= 0851928

Sum of electronic and zero-point Energies= -5368403872

Sum of electronic and thermal Energies= -5368317053

Sum of electronic and thermal Enthalpies= -5368316109

Sum of electronic and thermal Free Energies= -5368542720

Cartesian Coordinates

6 -1184741 -2415891 1866165

8 -2361106 -1963161 1692463

45 -2686130 -0604460 0187532

8 -2348374 0956315 1544484

6 -1182318 1342232 1803585

8 -0117327 0881935 1233529

45 -0307979 -0607450 -0235223

8 -0626912 -2070431 -1634805

6 -1804934 -2539905 -1776593

8 -2842914 -2147531 -1156502

8 -2876856 0746410 -1384708

6 -1824966 1207530 -1955601

8 -0640633 0868158 -1674968

8 -0140342 -2051132 1233743

6 -6003579 -0571268 -0966090

6 -5960637 -0480573 0436701

8 -5666706 0578926 1042551

8 -6268642 -1625910 1117916

7 -5644755 0732575 -1583899

1 -5970135 0696521 -2557273

6 -6213895 1993856 -0987310

8 -5534727 2983365 -0932048

8 -7504875 1845197 -0769367

S56

6 -6307928 -1648862 -1883623

6 -7012915 -2810046 -1474334

6 -5933020 -1589274 -3250243

6 -7325799 -3818964 -2375999

1 -7315344 -2897810 -0439432

6 -6269389 -2599877 -4152019

1 -5312575 -0774855 -3621863

6 -6970028 -3726410 -3727027

1 -7871991 -4689275 -2020238

1 -5960755 -2506909 -5190485

1 -7227781 -4516752 -4425476

1 -4611902 0898459 -1601761

6 -6006979 -1598999 2524186

1 -6395559 -2543372 2909279

1 -4931839 -1534240 2717432

1 -6509058 -0758208 3008914

6 -1016114 -3512286 2891084

1 -1007404 -4469451 2358963

1 -0065181 -3404481 3414442

1 -1850071 -3508433 3593577

6 -1970703 -3677276 -2755475

1 -1560232 -4584737 -2303173

1 -3025257 -3826552 -2987889

1 -1398223 -3470903 -3662752

6 -0985744 2406878 2854842

1 -0432939 1980690 3698619

1 -0391960 3234308 2457811

1 -1951997 2772444 3200859

6 -2040557 2214876 -3059837

1 -2354296 1682794 -3965006

1 -2837163 2907344 -2776980

1 -1120629 2755708 -3272842

6 -8180324 2976345 -0130404

1 -8620876 3582596 -0926926

1 -7416424 3568102 0378708

6 -9225038 2453845 0815509

6 -8848456 1639444 1893395

6 -10568809 2801696 0649502

6 -9813139 1183451 2789598

1 -7804511 1356450 2005615

6 -11532336 2351193 1554721

1 -10864423 3427690 -0189134

6 -11154984 1540749 2625294

1 -9518659 0548828 3620635

1 -12573811 2628184 1418952

1 -11902909 1185412 3328539

6 7288713 3007492 0675818

6 6101668 3764257 0514799

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6 5805080 -3130227 -1338442

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6 5086647 -1217748 -0089690

S57

6 6037505 -0391472 -0664296

6 6880177 -0939403 -1692522

1 5739375 -4187213 -1581304

6 8572858 -0717630 -3431421

6 7796980 -0152888 -2443185

1 9260686 -0094765 -3995607

1 7874726 0908296 -2239290

6 8477767 -2098370 -3724604

6 7585632 -2884151 -3033147

1 9099780 -2530629 -4502530

1 7489121 -3942364 -3260675

6 9601357 1470980 1095250

6 8483107 0872901 0557293

1 10491613 0876917 1279337

1 8497963 -0185220 0325820

6 9600566 2848741 1416978

6 8464880 3597179 1213896

1 10491632 3307547 1834605

1 8444139 4652154 1473843

8 4184129 -0666855 0828423

8 3777344 1250287 -0770697

15 2974172 0204442 0183752

8 1985896 -0550111 -0635456

8 2443333 0981113 1440578

1 1432604 1030733 1467106

6 3950932 -3448520 0308961

6 2987785 -4154360 -0424952

6 3967872 -3574007 1703163

6 2075109 -4981636 0227631

6 3059191 -4413846 2347632

6 2115548 -5129437 1614189

6 3690388 4005394 -0077350

6 3244829 4766234 1011248

6 2954800 4043510 -1271081

6 2091661 5546258 0908216

6 1811209 4834826 -1370422

6 1369527 5590074 -0283259

1 3789554 4734109 1948250

1 3272546 3452695 -2121621

1 0475030 6196396 -0362284

1 2936723 -4037301 -1500888

1 4700703 -3028892 2286826

1 1420047 -5791184 2117491

6 3057303 -4500327 3850188

6 1011585 -5723308 -0536673

9 1093046 -5523912 -1866353

9 2622705 -5702501 4284767

9 4284976 -4294372 4370604

9 2238857 -3566220 4398495

9 1085388 -7056218 -0318562

9 -0233153 -5341814 -0148444

6 1575903 6279767 2117371

6 1078540 4927298 -2683089

9 2573229 6640796 2951638

9 0897815 7395322 1778781

9 0724049 5505188 2836555

9 -0241757 5157826 -2503174

S58

9 1553626 5935396 -3448141

9 1196745 3792373 -3407529

-----------------------------------------------------------------------------

(6-9)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-396658 cm-1)

Electronic energy=-21467888104

Zero-point correction= 0524352 (HartreeParticle)

Thermal correction to Energy= 0567526

Thermal correction to Enthalpy= 0568470

Thermal correction to Gibbs Free Energy= 0439649

Sum of electronic and zero-point Energies= -2146264459

Sum of electronic and thermal Energies= -2146221285

Sum of electronic and thermal Enthalpies= -2146220341

Sum of electronic and thermal Free Energies= -2146349162

Cartesian Coordinates

7 2353784 1083206 1383783

6 2647493 -0111798 0517335

8 3967323 -0215556 0419764

6 1155876 1905196 1080622

6 0340066 2089210 2240603

8 0769539 1233852 3283588

6 -0069707 1192834 4440328

8 1797679 -0816787 0068035

8 -0596891 2852201 2412593

8 -1820515 1504932 -0821240

6 -2950316 1585057 -1397170

8 -3798552 0641815 -1515699

45 -3350035 -1184403 -0666960

8 -2803143 -2973002 0213878

6 -1653100 -3066502 0751135

8 -0780985 -2145309 0828208

45 -1228432 -0279965 0017461

8 -2123329 0224115 1814863

6 -3371969 0029745 1962198

8 -4147727 -0527792 1121944

8 -0483217 -0863078 -1831139

6 -1251969 -1467285 -2642722

8 -2470964 -1774038 -2438573

1 2138091 0735749 2344219

1 0497391 0664451 5209072

1 -0992286 0655586 4209959

1 -0311894 2205296 4770233

6 1312602 2852647 -0010683

6 0358709 3876259 -0235964

6 2429315 2812184 -0877116

6 0531005 4797557 -1260946

1 -0503009 3929357 0415308

6 2587562 3741030 -1908166

1 3199105 2051878 -0767291

6 1643111 4743422 -2110167

1 -0214748 5577064 -1397738

1 3461244 3674622 -2551727

S59

1 1766167 5467241 -2910260

1 3223013 1636839 1425351

6 4451080 -1353450 -0387183

1 3976322 -2256115 0003146

1 4104206 -1189630 -1410111

6 5945718 -1394589 -0281521

6 6562641 -2160835 0715570

6 6740397 -0656856 -1168301

6 7952560 -2188515 0826390

1 5951598 -2740223 1403180

6 8130351 -0682606 -1058300

1 6268106 -0063763 -1947250

6 8737420 -1448401 -0060404

1 8422240 -2789105 1599585

1 8738787 -0110191 -1751977

1 9820007 -1472158 0022788

6 -3980831 0491147 3267619

1 -3751001 -0240720 4049691

1 -3540671 1448096 3555464

1 -5064047 0574780 3174330

6 -1280471 -4417792 1322876

1 -0538250 -4305506 2114537

1 -2169892 -4927968 1696334

1 -0846964 -5030431 0524906

6 -3331874 2930982 -1969502

1 -3946558 3463028 -1235399

1 -2436979 3521347 -2168995

1 -3925375 2799851 -2876212

6 -0674385 -1830565 -3993261

1 -0808807 -0981733 -4672425

1 0394760 -2030831 -3906214

1 -1197466 -2691985 -4410945

-----------------------------------------------------------------------------

TA(6-9)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-281289 cm-1)

Electronic energy=-27542078531

Zero-point correction= 0641462 (HartreeParticle)

Thermal correction to Energy= 0696368

Thermal correction to Enthalpy= 0697312

Thermal correction to Gibbs Free Energy= 0539490

Sum of electronic and zero-point Energies= -2753566391

Sum of electronic and thermal Energies= -2753511485

Sum of electronic and thermal Enthalpies= -2753510541

Sum of electronic and thermal Free Energies= -2753668363

Cartesian Coordinates

7 -4212677 1153826 -0796777

6 -3952257 -0302524 -1058037

8 -5073285 -0967565 -0808074

6 -3250379 1922675 0049256

6 -2752378 3070421 -0644461

8 -3086478 3007795 -2016714

6 -2503665 4028250 -2832716

S60

8 -2906491 -0709758 -1463331

8 -2125974 4022928 -0207025

8 -0078118 1642316 1418537

6 1023898 1676476 2046772

8 2124585 1160504 1659959

45 2165762 0207096 -0155446

8 2097306 -0750579 -2014157

6 0979182 -0801352 -2652947

8 -0100304 -0302314 -2251140

45 -0191470 0699968 -0398293

8 0362163 2445208 -1366999

6 1595410 2729551 -1477919

8 2570730 2012509 -1082712

8 -0577227 -1095582 0573872

6 0396846 -1819062 0947011

8 1633514 -1570481 0766817

1 -4129861 1645902 -1712083

1 -2908464 3879389 -3835357

1 -1416782 3921358 -2838172

1 -2767003 5020212 -2457677

6 -3488488 1837873 1483704

6 -2905338 2768418 2379973

6 -4330549 0849403 2043258

6 -3167601 2707137 3742835

1 -2257668 3534409 1976594

6 -4582630 0796893 3416389

1 -4797981 0093048 1419785

6 -4006845 1723622 4280459

1 -2713812 3446635 4398543

1 -5238202 0021038 3804266

1 -4203319 1683980 5347760

1 -5179836 1231707 -0449005

6 -4995780 -2429560 -0994738

1 -4848867 -2612764 -2061877

1 -4112706 -2776098 -0453791

6 -6268055 -3029689 -0477250

6 -7345453 -3265110 -1340112

6 -6396532 -3345433 0881840

6 -8535027 -3806615 -0852796

1 -7250701 -3026394 -2396498

6 -7585783 -3884518 1370800

1 -5562020 -3169149 1555794

6 -8656161 -4115525 0503493

1 -9364070 -3989413 -1529848

1 -7676088 -4128230 2425045

1 -9581084 -4539352 0883424

6 1933078 4036752 -2160996

1 1763733 3933632 -3238133

1 1270171 4822082 -1790957

1 2976455 4301775 -1988713

6 0998646 -1515101 -3985236

1 1354916 -2540486 -3848487

1 0001941 -1524149 -4425197

1 1697259 -1011134 -4660147

6 1038311 2419627 3362192

1 1287577 3468693 3169447

1 0049486 2379907 3821141

S61

1 1796917 2002457 4026329

6 0062911 -3086355 1704359

1 -0045909 -2841593 2766418

1 -0884511 -3498555 1352701

1 0865313 -3817829 1599350

6 6993234 -1025860 0867445

1 7105047 0057776 0718468

8 6186033 -1310556 1993486

1 5319856 -0899149 1844961

6 6454453 -1622686 -0437367

1 7125742 -1302254 -1247416

8 6420127 -3034513 -0313129

1 6205329 -3402692 -1180399

6 5042449 -1118364 -0740954

8 4430983 -0367569 0022007

8 4566286 -1606513 -1867947

1 3615493 -1324416 -2020130

6 8400715 -1586663 1128346

8 9293220 -1469439 0322862

8 8549484 -2187815 2314434

1 7679542 -2159650 2757952

-----------------------------------------------------------------------------

Type-I Transition State

re-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6363890 cm-1)

Electronic energy=-42362605561

Zero-point correction= 0774875 (HartreeParticle)

Thermal correction to Energy= 0838538

Thermal correction to Enthalpy= 0839482

Thermal correction to Gibbs Free Energy= 0665082

Sum of electronic and zero-point Energies= -4235485681

Sum of electronic and thermal Energies= -4235422018

Sum of electronic and thermal Enthalpies= -4235421074

Sum of electronic and thermal Free Energies= -4235595474

Cartesian Coordinates

6 -1112381 -2556490 0520175

6 -0110152 -3311269 -0151299

8 0450366 -2955932 -1276316

8 0335645 -4425371 0386380

6 1367086 -5175573 -0286881

1 1759476 -5854922 0468164

1 0921365 -5734975 -1112456

1 2150180 -4523080 -0670627

7 -2020010 -1940843 -0412409

6 -2762691 -2679345 -1302341

8 -2568164 -3849029 -1582191

8 -3718408 -1886137 -1850476

1 -2395580 -1032603 -0180767

6 -1679715 -3059405 1816833

6 -0830362 -3401226 2885144

6 -3065367 -3125220 2025939

6 -1351299 -3824297 4105237

S62

1 0245963 -3341537 2757934

6 -3585064 -3540758 3252981

1 -3745980 -2842236 1230796

6 -2733281 -3897302 4297599

1 -0673854 -4087923 4912975

1 -4662368 -3585832 3387247

1 -3138574 -4220207 5252286

6 -4637182 -2534397 -2765600

1 -4932749 -1740462 -3455074

1 -4097907 -3311739 -3310080

6 -5835344 -3099953 -2042910

6 -6935538 -2283033 -1751270

6 -5853181 -4439877 -1633032

6 -8040288 -2796881 -1072281

1 -6921632 -1239047 -2053558

6 -6958583 -4955264 -0954570

1 -4989842 -5065981 -1836280

6 -8054430 -4136031 -0675522

1 -8889268 -2154935 -0854599

1 -6963695 -5996076 -0643364

1 -8915844 -4538678 -0149925

1 -0432530 -1227376 0901288

6 5056046 2599913 -1660025

6 5173792 1214505 -1388106

6 4240351 0533582 -0631106

6 3160944 1291310 -0092793

6 3038331 2661194 -0233812

6 3972010 3344350 -1090139

1 6028065 0678202 -1791377

6 1163468 5244749 1911577

6 -0167128 4913424 1560036

6 -0468975 3812369 0783607

6 0614455 3022630 0297576

6 1942735 3384217 0477098

6 2240901 4472508 1371630

1 -0976922 5528178 1942760

6 3803897 5839852 2648006

6 3564303 4797176 1780023

1 4822636 6060039 2953178

1 4393123 4203591 1413917

6 2737980 6621050 3152967

6 1444520 6323918 2792658

1 2943184 7443040 3832033

1 0613180 6902959 3185760

6 4763984 5324696 -2268037

6 3849363 4717986 -1435095

1 4642932 6372960 -2524607

1 3015674 5289539 -1046003

6 5854805 4596364 -2797783

6 5993285 3260981 -2499844

1 6571235 5090167 -3447226

1 6815818 2684198 -2914241

8 0287816 1917670 -0484130

8 2180378 0616226 0631639

15 0741076 0400194 -0109354

8 -0148375 -0143694 1044672

8 0791820 -0405992 -1365594

S63

1 0397264 -1958129 -1427591

6 -1888315 3558584 0406122

6 -2547417 2348540 0680574

6 -2608666 4593946 -0200386

6 -3894575 2200483 0354785

6 -3957335 4433148 -0530613

6 -4607993 3236900 -0255182

6 4381664 -0924402 -0384079

6 4778230 -1776788 -1425136

6 4163208 -1478838 0887731

6 4978109 -3137597 -1194098

6 4357452 -2841324 1108673

6 4779328 -3678333 0075436

1 4916446 -1380073 -2424203

1 3847466 -0847520 1708049

1 4949978 -4733527 0256833

1 -2012307 1536199 1158936

1 -2109836 5530742 -0426004

1 -5653831 3111050 -0508896

6 -4675946 5566766 -1214201

6 -4643195 0935891 0683438

9 -5582483 1147002 1629354

9 -6001107 5339369 -1321372

9 -4513774 6728324 -0540391

9 -4197847 5772223 -2461576

9 -5280650 0442366 -0399485

9 -3820240 -0035250 1149404

6 5322661 -4064596 -2329759

6 4042237 -3446673 2450975

9 5820647 -3405819 -3395171

9 6232097 -4991169 -1956576

9 4226558 -4740320 -2750617

9 4928409 -4408002 2786754

9 4029924 -2532062 3438175

9 2817306 -4037763 2437554

-----------------------------------------------------------------------------

Type-II Transition State

re-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5441217 cm-1)

Electronic energy=-53694129696

Zero-point correction= 0987370 (HartreeParticle)

Thermal correction to Energy= 1074321

Thermal correction to Enthalpy= 1075265

Thermal correction to Gibbs Free Energy= 0849411

Sum of electronic and zero-point Energies= -5368425600

Sum of electronic and thermal Energies= -5368338649

Sum of electronic and thermal Enthalpies= -5368337704

Sum of electronic and thermal Free Energies= -5368563558

Cartesian Coordinates

6 -0355791 0318420 1438342

6 -0832071 -0943949 0985474

8 -0594165 -1427378 -0206111

S64

8 -1518145 -1714367 1793716

6 -2034398 -2967776 1294376

1 -2394918 -3491351 2178285

1 -2849080 -2758017 0600954

1 -1253804 -3540359 0796518

7 -0374686 1294763 0379047

6 -1512675 1648553 -0289738

8 -2595432 1093462 -0134730

8 -1250434 2654009 -1142759

1 0401361 1934525 0284464

6 -0677684 0782684 2828009

6 -0409257 -0044900 3934036

6 -1176458 2071070 3071217

6 -0664175 0391113 5231664

1 -0003255 -1039421 3776202

6 -1421982 2509031 4373656

1 -1365425 2743338 2242112

6 -1172914 1672023 5460658

1 -0453035 -0269260 6068464

1 -1810452 3511034 4533891

1 -1363760 2014242 6473770

6 -2373436 3331542 -1780923

1 -2012896 3548623 -2788966

1 -3221417 2649517 -1841159

6 -2701699 4599597 -1033300

6 -1959906 5765343 -1266737

6 -3718828 4616975 -0068818

6 -2228394 6933002 -0553432

1 -1166017 5754442 -2009609

6 -3986525 5787514 0644978

1 -4297727 3717380 0121602

6 -3244649 6945460 0404863

1 -1647673 7831019 -0744335

1 -4776878 5793965 1390716

1 -3456881 7854568 0960732

45 -6920147 -0775828 -0802326

8 -6694240 -1663841 1050634

6 -5621751 -1453907 1701478

8 -4625412 -0768253 1304972

45 -4729692 0184530 -0526383

8 -4980124 1085033 -2384398

6 -6066490 0889214 -3021845

8 -7041439 0172548 -2634646

8 -6028735 -2396133 -1723567

6 -4765448 -2404266 -1863777

8 -3958755 -1509982 -1444133

8 -7714844 0894367 0117391

6 -6925725 1814197 0497604

8 -5657487 1813021 0370506

6 -6210506 1595870 -4351564

1 -6427068 2654035 -4170572

1 -5272396 1538238 -4907897

1 -7026317 1160486 -4928956

6 -7536946 3026206 1164990

1 -7125488 3129598 2173263

1 -7265160 3925627 0604673

1 -8621609 2931890 1213586

S65

6 -4158247 -3568756 -2614205

1 -3832424 -3219178 -3599465

1 -3275167 -3944274 -2093053

1 -4892528 -4364376 -2742150

6 -5529972 -2066231 3081616

1 -4521264 -1962150 3481536

1 -6234486 -1552845 3743631

1 -5826001 -3117573 3041393

1 1189693 0153195 1460855

6 5823348 -3813149 -2295614

6 4650694 -4376866 -1734609

6 3912662 -3722089 -0768160

6 4393207 -2456521 -0325909

6 5581966 -1895931 -0754231

6 6303736 -2552338 -1811955

1 4330546 -5356744 -2077405

6 7856940 0701176 0939716

6 7052558 1853930 0772873

6 5768767 1787907 0268378

6 5274761 0510405 -0128644

6 6067361 -0628904 -0132622

6 7364821 -0564418 0487282

1 7448603 2816464 1083944

6 9403098 -1608511 1321125

6 8172627 -1713758 0710590

1 9995958 -2502514 1490506

1 7804980 -2687218 0409475

6 9899054 -0350781 1737990

6 9137007 0778832 1552517

1 10872869 -0283313 2213442

1 9496528 1749685 1882839

6 8100681 -2650688 -3454169

6 7450964 -1989595 -2434809

1 8969291 -2195550 -3920754

1 7808657 -1020186 -2110028

6 7645259 -3912011 -3904497

6 6527868 -4477478 -3336104

1 8171806 -4423682 -4704387

1 6156800 -5438105 -3683115

8 3977307 0459898 -0634087

8 3629374 -1749129 0602138

15 2809066 -0456734 0031733

8 2301520 0224935 1336142

8 1783491 -0766552 -1008452

1 0220890 -1010853 -0627235

6 5002564 3051097 0071964

6 3740744 3275188 0643859

6 5597122 4079147 -0671278

6 3106033 4505960 0471632

6 4950615 5304596 -0845196

6 3701284 5525561 -0274442

6 2688608 -4341941 -0199857

6 1761796 -4974964 -1042676

6 2451107 -4349717 1182913

6 0647795 -5622550 -0511883

6 1331709 -4996460 1706178

6 0431678 -5650747 0866620

S66

1 1900118 -4943220 -2116947

1 3142690 -3857677 1854920

1 -0430023 -6163932 1278826

1 3265528 2497491 1231116

1 6569714 3917455 -1123715

1 3197612 6475555 -0406050

6 5595615 6361289 -1703392

6 1793824 4791794 1153012

9 1971462 5451110 2316861

9 5076882 7585429 -1472599

9 6927621 6432696 -1483161

9 5430943 6098193 -3018948

9 0986503 5552678 0385634

9 1121409 3651057 1447435

6 -0377913 -6266626 -1406313

6 1038433 -4914859 3181274

9 -0071737 -6149737 -2711791

9 -0520892 -7581461 -1133813

9 -1599230 -5700882 -1221436

9 0420321 -6026545 3632704

9 2153807 -4734878 3914243

9 0211185 -3871184 3452052

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-(7-11)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5403495 cm-1)

Electronic energy=-59768300125

Zero-point correction= 1104016 (HartreeParticle)

Thermal correction to Energy= 1203034

Thermal correction to Enthalpy= 1203978

Thermal correction to Gibbs Free Energy= 0946173

Sum of electronic and zero-point Energies= -5975725997

Sum of electronic and thermal Energies= -5975626978

Sum of electronic and thermal Enthalpies= -5975626034

Sum of electronic and thermal Free Energies= -5975883839

Cartesian Coordinates

6 0941061 0531714 1709750

6 0253944 -0662902 1355409

8 0294973 -1205403 0167038

8 -0442311 -1308976 2259623

6 -1154963 -2503633 1871271

1 -1486880 -2945597 2809449

1 -2003375 -2219440 1248327

1 -0502850 -3187637 1330758

7 0937249 1481055 0626143

6 -0209489 1972972 0067885

8 -1335387 1561728 0324246

8 0096225 2945073 -0814632

1 1770478 2024416 0449287

6 0833944 1064904 3108272

6 1124199 0237282 4208698

6 0519435 2409364 3356335

S67

6 1067157 0731131 5509414

1 1390028 -0802572 4044728

6 0471907 2904030 4660775

1 0319245 3080545 2529010

6 0739911 2068873 5744567

1 1290682 0070023 6342381

1 0222842 3948816 4824883

1 0703360 2455159 6759148

6 -0990190 3777527 -1312083

1 -0675867 4039344 -2324979

1 -1904362 3186315 -1359864

6 -1144016 5007982 -0452747

6 -0296184 6107711 -0641235

6 -2104571 5050887 0567595

6 -0407661 7237441 0168449

1 0457731 6074512 -1423757

6 -2214765 6183428 1378025

1 -2760800 4199772 0726079

6 -1370425 7277397 1179872

1 0254202 8084445 0011682

1 -2961350 6209437 2167197

1 -1460203 8157361 1810831

45 -5892425 0051179 -0411601

8 -5808644 -0835664 1440812

6 -4734836 -0740361 2118005

8 -3661894 -0166473 1747618

45 -3609775 0780872 -0080094

8 -3730669 1695834 -1971748

6 -4790625 1619936 -2648048

8 -5855319 1005843 -2271985

8 -5150383 -1657887 -1307555

6 -3889545 -1804013 -1405071

8 -3006181 -0996202 -0971721

8 -6521120 1811764 0481627

6 -5644583 2639001 0887908

8 -4383166 2500567 0790172

6 -4839288 2295206 -3998375

1 -5610266 3071858 -3988842

1 -3873784 2738615 -4239504

1 -5115946 1565426 -4764784

6 -6141005 3896238 1567202

1 -5939323 3822220 2640812

1 -5595792 4763678 1187301

1 -7212749 4020342 1411478

6 -3390222 -3045286 -2111503

1 -2849085 -2747213 -3014839

1 -2684627 -3585155 -1475429

1 -4223261 -3694955 -2380102

6 -4748116 -1364583 3495432

1 -3758342 -1316152 3949276

1 -5463546 -0825301 4123760

1 -5090232 -2400697 3427281

1 2447814 0168480 1565600

6 6090495 -4476068 -2490086

6 4937723 -4866563 -1764862

6 4406204 -4085425 -0757522

6 5084218 -2872608 -0445382

S68

6 6268092 -2480503 -1042215

6 6770434 -3263859 -2140095

1 4464230 -5812285 -2013018

6 9030606 -0120992 0220044

6 8351213 1114739 0096764

6 7013666 1187316 -0237916

6 6327523 -0032842 -0507932

6 6973950 -1260231 -0552090

6 8339218 -1332578 -0100751

1 8893518 2032296 0306788

6 10331926 -2586882 0529120

6 9029230 -2563084 0081700

1 10832679 -3539983 0671409

1 8514406 -3494685 -0119374

6 11021790 -1384841 0813285

6 10379572 -0178072 0663736

1 12050131 -1419461 1159980

1 10889781 0753125 0895045

6 8325532 -3651629 -3975143

6 7888228 -2872458 -2926349

1 9176174 -3326361 -4566692

1 8392854 -1940575 -2702386

6 7675418 -4866932 -4293766

6 6579186 -5266303 -3565730

1 8036206 -5473792 -5118636

1 6059404 -6188791 -3810162

8 4980492 0061254 -0850518

8 4530604 -2040860 0527532

15 3802191 -0681037 -0009523

8 3536724 0102846 1309133

8 2632196 -0902965 -0910083

1 1106588 -0915229 -0354923

6 6378404 2526572 -0394897

6 5252619 2927197 0339621

6 6971990 3443683 -1272983

6 4751356 4222453 0196118

6 6457017 4732602 -1418243

6 5344484 5130824 -0682321

6 3192492 -4521743 -0021195

6 2103260 -5065424 -0719372

6 3118307 -4440253 1377678

6 0986057 -5539125 -0033862

6 1994653 -4911636 2056139

6 0928613 -5478317 1359056

1 2118681 -5096704 -1802390

1 3938886 -4013859 1940505

1 0061944 -5853036 1892183

1 4779289 2236566 1028813

1 7839461 3145661 -1851503

1 4945106 6132382 -0788722

6 7070641 5671811 -2423667

6 3604112 4694493 1049987

9 4038090 5331144 2157617

9 6886379 6964405 -2080228

9 8400236 5467187 -2550917

9 6527355 5505968 -3650296

9 2806344 5556009 0384599

S69

9 2830886 3662278 1469475

6 -0197373 -6103044 -0774265

6 1882540 -4726718 3546700

9 -0079378 -5975720 -2109178

9 -0378258 -7412913 -0502192

9 -1343032 -5471703 -0404352

9 1202873 -5737384 4128318

9 3086657 -4640427 4142987

9 1208321 -3583848 3841025

6 -10746211 -1573071 -0814418

1 -10216191 -2533763 -0890190

8 -10574023 -0987089 0460769

1 -9627183 -0803679 0571780

6 -10268632 -0683241 -1967736

1 -10414031 -1246068 -2900235

8 -11023292 0518781 -1956698

1 -10857620 0982279 -2788210

6 -8787560 -0326093 -1830539

8 -8128369 -0604404 -0827274

8 -8334146 0341849 -2872634

1 -7387177 0634908 -2737192

6 -12241701 -1871553 -1010214

8 -12658348 -2408191 -2009134

8 -13022163 -1502411 0011441

1 -12442376 -1077343 0672958

-----------------------------------------------------------------------------

Type-I Transition State

si-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6588400 cm-1)

Electronic energy=-42362683105

Zero-point correction= 0774863 (HartreeParticle)

Thermal correction to Energy= 0838235

Thermal correction to Enthalpy= 0839180

Thermal correction to Gibbs Free Energy= 0668384

Sum of electronic and zero-point Energies= -4235493448

Sum of electronic and thermal Energies= -4235430075

Sum of electronic and thermal Enthalpies= -4235429131

Sum of electronic and thermal Free Energies= -4235599926

Cartesian Coordinates

6 -0434311 -2801149 -0012093

6 0050421 -3021866 1306982

8 -0076244 -2178786 2294920

8 0750742 -4104814 1567921

6 1359680 -4238817 2870907

1 1890257 -5189189 2831183

1 0588826 -4263141 3642951

1 2050262 -3417245 3065050

7 -1711280 -2136305 -0017020

6 -2771090 -2603603 0720967

8 -2701078 -3469845 1573840

8 -3904699 -1930814 0380687

S70

1 -1927653 -1474862 -0750981

6 -0182289 -3816986 -1087164

6 1125203 -4249788 -1370913

6 -1225384 -4294920 -1893665

6 1374975 -5151634 -2401548

1 1957318 -3877913 -0782741

6 -0973953 -5193201 -2932257

1 -2240308 -3956270 -1713489

6 0325106 -5630478 -3189495

1 2396690 -5465968 -2593615

1 -1800060 -5550956 -3540868

1 0519871 -6327959 -3999106

6 -5058845 -2171162 1220083

1 -5076408 -1400340 1996101

1 -4931238 -3144550 1701481

6 -6314611 -2117147 0387162

6 -7401737 -1340375 0805640

6 -6430542 -2870243 -0789019

6 -8589398 -1325409 0069151

1 -7315076 -0737720 1705668

6 -7611899 -2850029 -1527830

1 -5587269 -3465177 -1127141

6 -8696907 -2080256 -1098670

1 -9424636 -0718055 0406086

1 -7687967 -3435858 -2439518

1 -9617568 -2066668 -1674961

1 -0298086 -1236952 1991105

6 4578886 2922488 -2115232

6 4926356 1697731 -1493575

6 4127239 1116604 -0529974

6 2941799 1806559 -0149712

6 2571454 3034792 -0673651

6 3379037 3600960 -1721165

1 5847004 1203856 -1791960

6 0042384 5591932 0732935

6 -1149063 4844097 0563345

6 -1139400 3545539 0092960

6 0123918 2987572 -0258959

6 1316739 3689719 -0196966

6 1300741 5012977 0363998

1 -2095944 5312207 0817245

6 2419515 7025087 1161873

6 2482718 5763253 0612591

1 3336650 7575397 1350142

1 3445780 5327019 0375826

6 1173163 7609195 1489472

6 0011397 6903395 1280650

1 1138644 8607263 1915674

1 -0951366 7332791 1544637

6 3821052 5286640 -3425543

6 3019817 4784305 -2423816

1 3520948 6188556 -3950806

1 2095674 5289582 -2171583

6 5025953 4636920 -3782625

6 5391405 3476631 -3141512

1 5650351 5048327 -4569897

1 6303802 2955491 -3418875

S71

8 0150713 1667372 -0706841

8 2124657 1202514 0804437

15 0720674 0528681 0313969

8 -0143390 0269705 1506297

8 1028759 -0669806 -0619324

1 0475982 -1625427 -0358103

6 -2396787 2763514 -0029543

6 -3360688 2812298 0989896

6 -2662186 1977022 -1158413

6 -4552272 2097835 0876380

6 -3848203 1248147 -1254292

6 -4805403 1305580 -0245438

6 4494451 -0192701 0071866

6 4817429 -1276583 -0758343

6 4562421 -0366497 1460067

6 5207787 -2497863 -0211186

6 4961301 -1590614 2001375

6 5287503 -2662652 1172895

1 4748998 -1167503 -1834494

1 4319049 0457706 2120358

1 5608931 -3606539 1597077

1 -3170480 3395535 1883525

1 -1939880 1927010 -1964008

1 -5722261 0734981 -0327307

6 -4047308 0369127 -2459558

6 -5557194 2112896 1997255

9 -5395044 3172002 2816312

9 -5259825 -0207280 -2488914

9 -3889860 1060176 -3610259

9 -3121702 -0631117 -2491257

9 -6824612 2144873 1530526

9 -5461518 0998990 2770743

6 5496204 -3678023 -1101401

6 4999125 -1752000 3498108

9 6585537 -4358694 -0684301

9 4464888 -4560598 -1097171

9 5704202 -3314128 -2381934

9 5473318 -0647616 4109522

9 3757119 -1970868 4003249

9 5766398 -2794700 3876977

-----------------------------------------------------------------------------

Type-II Transition State

si-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8184678 cm-1)

Electronic energy=-53694239778

Zero-point correction= 0986380 (HartreeParticle)

Thermal correction to Energy= 1073214

Thermal correction to Enthalpy= 1074158

Thermal correction to Gibbs Free Energy= 0848629

Sum of electronic and zero-point Energies= -5368437597

Sum of electronic and thermal Energies= -5368350764

Sum of electronic and thermal Enthalpies= -5368349820

Sum of electronic and thermal Free Energies= -5368575349

S72

Cartesian Coordinates

6 0422964 -1892522 -0361486

6 0860989 -2428578 0883576

8 1094294 -1721273 1952701

8 1124200 -3713658 0970303

6 1713781 -4223319 2189351

1 2028650 -5236964 1946548

1 0961533 -4232442 2980685

1 2564654 -3615846 2495391

7 -0511667 -0799456 -0210417

6 -1677225 -0831932 0496866

8 -2485808 0104325 0473836

8 -1802796 -1936466 1240381

1 -0468251 -0026227 -0863090

6 0192115 -2816544 -1526050

6 1250952 -3582680 -2041800

6 -1056739 -2893178 -2161628

6 1062716 -4419264 -3139630

1 2234051 -3521646 -1585174

6 -1241257 -3725816 -3266977

1 -1892585 -2303285 -1800569

6 -0186727 -4495043 -3759073

1 1900022 -4997630 -3517665

1 -2216678 -3769266 -3744180

1 -0332778 -5139141 -4621531

6 -2937663 -2012112 2152102

1 -3797635 -2368682 1585216

1 -3159897 -1002237 2503818

6 -2579590 -2946500 3277106

6 -1504733 -2660712 4131896

6 -3335939 -4100935 3504043

6 -1194797 -3515925 5188754

1 -0905114 -1772097 3959028

6 -3033402 -4954561 4567915

1 -4167261 -4332654 2842953

6 -1961038 -4664654 5411158

1 -0362684 -3281143 5846813

1 -3631856 -5846003 4732678

1 -1722861 -5326841 6238722

1 1289782 -0729982 1752311

45 -6928700 0133498 -1164456

8 -6123874 0463810 -3038208

6 -4858888 0487108 -3166892

8 -4007638 0338391 -2231277

45 -4682142 0101461 -0293302

8 -5507488 -0158214 1596680

6 -6773817 -0239723 1710877

8 -7616921 -0187771 0761575

8 -6763993 -1909023 -1464271

6 -5699136 -2502817 -1115369

8 -4673470 -1956356 -0586915

8 -6973161 2168793 -0823295

6 -5930290 2737653 -0373921

8 -4832710 2159893 -0075935

6 -7323240 -0381631 3113259

1 -7430458 0617100 3550143

S73

1 -6631106 -0949902 3737153

1 -8304947 -0856535 3090745

6 -5980507 4238811 -0200691

1 -5282729 4554996 0575322

1 -6997294 4555150 0037449

1 -5689888 4711503 -1145451

6 -5646790 -4001904 -1312898

1 -4614774 -4336502 -1428939

1 -6246645 -4287602 -2178430

1 -6072783 -4490572 -0429642

6 -4299169 0722879 -4551162

1 -3717244 1648233 -4540890

1 -5101391 0790767 -5285746

1 -3615718 -0089909 -4811853

6 7514458 1625596 -1838750

6 7292501 0265008 -1514166

6 6268938 -0128949 -0675588

6 5451753 0888866 -0106195

6 5648420 2242236 -0335260

6 6674466 2634979 -1264185

1 7946742 -0487129 -1946315

6 4308440 5253760 1681704

6 2925421 5110101 1405362

6 2432963 4054091 0664921

6 3380007 3123290 0149028

6 4749224 3241241 0316194

6 5242091 4305411 1147701

1 2235918 5851807 1798812

6 7037629 5467898 2314677

6 6611713 4437243 1505870

1 8087885 5543246 2580605

1 7325564 3706926 1143956

6 6120102 6425069 2808196

6 4784450 6315204 2498825

1 6471052 7235834 3439469

1 4066491 7033038 2886383

6 7862840 4310960 -2575885

6 6869974 3981256 -1679723

1 7986990 5345559 -2881769

1 6219475 4755361 -1291809

6 8717465 3316808 -3107830

6 8540812 2001614 -2747660

1 9499802 3593227 -3808144

1 9175932 1223913 -3163345

8 2891599 2025196 -0566275

8 4414792 0483690 0732770

15 2868646 0604337 0222952

8 1965198 0576713 1419436

8 2595691 -0446287 -0880940

1 1694549 -1127567 -0674366

6 0977277 3867913 0435907

6 0066058 4014343 1492631

6 0482359 3527568 -0828754

6 -1296221 3798753 1289538

6 -0880340 3296631 -1018645

6 -1782872 3416715 0036527

6 6027011 -1571630 -0408160

S74

6 5959096 -2472794 -1481722

6 5887451 -2069543 0894338

6 5764760 -3834473 -1256106

6 5698689 -3436128 1112695

6 5637898 -4327459 0043148

1 6037549 -2103744 -2497864

1 5921620 -1390749 1738356

1 5487807 -5385949 0218166

1 0425264 4265596 2483702

1 1159995 3429997 -1667698

1 -2835101 3192228 -0103657

6 -1339168 2825064 -2371626

6 -2270634 3934904 2431237

9 -1678692 4405843 3551907

9 -2648351 3060256 -2587320

9 -0651616 3421880 -3372094

9 -1138633 1487539 -2518857

9 -3272377 4797627 2121529

9 -2850892 2760889 2745566

6 5606441 -4784144 -2413856

6 5607192 -3948603 2525646

9 6201811 -5970911 -2168618

9 4297598 -5048153 -2652611

9 6127594 -4289907 -3554311

9 6820485 -4045653 3107211

9 4864843 -3123412 3303954

9 5035507 -5172859 2582618

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-(7-11)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8287415 cm-1)

Electronic energy=-59768407997

Zero-point correction= 1103360 (HartreeParticle)

Thermal correction to Energy= 1202033

Thermal correction to Enthalpy= 1202977

Thermal correction to Gibbs Free Energy= 0947894

Sum of electronic and zero-point Energies= -5975737440

Sum of electronic and thermal Energies= -5975638767

Sum of electronic and thermal Enthalpies= -5975637823

Sum of electronic and thermal Free Energies= -5975892906

Cartesian Coordinates

6 1394596 -1868329 -0236137

6 1966167 -2475524 0919393

8 2395566 -1824295 1962179

8 2146769 -3777404 0934804

6 2857183 -4369340 2046764

1 2930054 -5426401 1794728

1 2284892 -4234006 2966190

1 3847897 -3927488 2155807

7 0549792 -0738281 0079772

6 -0508849 -0742717 0942258

8 -1286101 0210719 1043578

S75

8 -0564070 -1855525 1688056

1 0528231 0045029 -0561626

6 0963905 -2727070 -1392241

6 1893369 -3561881 -2035794

6 -0342683 -2668858 -1901419

6 1523602 -4337230 -3131809

1 2917656 -3605333 -1680215

6 -0708770 -3440594 -3006456

1 -1081222 -2018476 -1444746

6 0217558 -4280956 -3624216

1 2265514 -4972283 -3606850

1 -1725850 -3379438 -3384891

1 -0070337 -4877310 -4485318

6 -1598236 -1922366 2709347

1 -2523117 -2244245 2228981

1 -1753028 -0915171 3104251

6 -1152376 -2890511 3773142

6 0030183 -2667568 4494057

6 -1929523 -4012312 4078679

6 0423639 -3551513 5498091

1 0646891 -1805618 4257375

6 -1542382 -4894560 5090563

1 -2843560 -4196793 3519710

6 -0364152 -4666712 5801082

1 1339602 -3365808 6052202

1 -2157754 -5760502 5317442

1 -0059679 -5351705 6587278

1 2594429 -0831164 1774560

45 -5888239 0279285 -0341060

8 -5200753 0554662 -2260703

6 -3944387 0560221 -2465527

8 -3040325 0425079 -1579722

45 -3584040 0235712 0392062

8 -4309940 0017425 2355321

6 -5549573 -0045653 2568245

8 -6454666 0002837 1655768

8 -5765164 -1776358 -0600601

6 -4680505 -2373609 -0317981

8 -3620559 -1828048 0133712

8 -5881411 2326207 -0032615

6 -4803106 2887264 0340247

8 -3699373 2298872 0580939

6 -6031373 -0173929 3994359

1 -6542192 0750071 4284061

1 -5191702 -0347471 4666748

1 -6754880 -0989922 4072934

6 -4821227 4392189 0487586

1 -4071650 4709920 1213464

1 -5815940 4731874 0780521

1 -4580426 4842162 -0481916

6 -4645201 -3874481 -0506762

1 -3662300 -4182889 -0868729

1 -5428463 -4190464 -1196449

1 -4814471 -4359930 0460649

6 -3470439 0764430 -3885510

1 -2972338 1735889 -3948542

1 -4308255 0731023 -4581754

S76

1 -2731098 0000594 -4139143

6 8262715 1498026 -2628494

6 8076242 0139735 -2270985

6 7195533 -0236984 -1277936

6 6486555 0790705 -0594878

6 6661947 2141052 -0853237

6 7539689 2519583 -1928862

1 8642851 -0622467 -2798835

6 5662222 5171511 1327301

6 4252076 5051738 1241703

6 3646558 4001983 0580867

6 4498796 3048093 -0046414

6 5879233 3149474 -0077566

6 6498492 4209402 0670729

1 3635323 5810340 1715607

6 8456420 5348038 1568942

6 7906627 4323186 0830327

1 9534629 5409485 1683437

1 8551879 3583332 0371607

6 7630539 6317245 2185354

6 6263207 6226210 2066939

1 8077824 7123012 2759533

1 5617243 6954562 2549886

6 8538565 4180553 -3407383

6 7691764 3863975 -2367990

1 8632216 5214258 -3726842

1 7124182 4647576 -1881487

6 9281375 3174035 -4068006

6 9139906 1860512 -3686581

1 9949514 3439726 -4881579

1 9688712 1073985 -4197650

8 3898088 1953889 -0674797

8 5581166 0396179 0389074

15 3980908 0523921 0096462

8 3249754 0479371 1404657

8 3559299 -0510530 -0975393

1 2654038 -1157576 -0685911

6 2169592 3856488 0522291

6 1382714 4024120 1671697

6 1530859 3543628 -0683612

6 -0000473 3856408 1613082

6 0148847 3361894 -0729092

6 -0630721 3503884 0416933

6 6994603 -1672478 -0943488

6 6675329 -2591706 -1953906

6 7154792 -2142390 0365819

6 6528981 -3946810 -1659236

6 7017593 -3502557 0651931

6 6704293 -4413157 -0355067

1 6528056 -2242406 -2969566

1 7402712 -1448478 1161064

1 6609697 -5468759 -0131170

1 1854375 4256507 2619459

1 2111573 3431521 -1590742

1 -1699024 3318577 0388505

6 -0463908 2920527 -2029773

6 -0846004 4011733 2850927

S77

9 -0135780 4494794 3894963

9 -1785825 3178543 -2096983

9 0118745 3524366 -3090834

9 -0302310 1583693 -2217749

9 -1874169 4872479 2638271

9 -1391833 2843824 3242495

6 6112226 -4918737 -2731555

6 7192804 -3965399 2073865

9 6723712 -6113555 -2585211

9 4777072 -5158656 -2683007

9 6388806 -4462972 -3969054

9 8291666 -3427709 2641608

9 6139142 -3593109 2847472

9 7295494 -5306691 2166175

6 -10676490 0178981 -2205664

1 -10449727 1243417 -2363805

8 -9848099 -0648476 -2998348

1 -8931043 -0494642 -2719172

6 -10566601 -0102991 -0702730

1 -11211938 0619540 -0183793

8 -10974525 -1440262 -0459036

1 -11072328 -1551314 0495856

6 -9130645 0065347 -0202164

8 -8182654 0267505 -0962276

8 -9034897 -0078673 1105243

1 -8082504 -0045589 1409845

6 -12134336 -0036683 -2643877

8 -13047251 0577180 -2144770

8 -12295091 -0938226 -3619059

1 -11409355 -1295977 -3823865

-----------------------------------------------------------------------------

Type-I Transition State

re-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-269413 cm-1)

Electronic energy=-73638370971

Zero-point correction= 0972849 (HartreeParticle)

Thermal correction to Energy= 1050579

Thermal correction to Enthalpy= 1051523

Thermal correction to Gibbs Free Energy= 0843051

Sum of electronic and zero-point Energies= -7362864248

Sum of electronic and thermal Energies= -7362786518

Sum of electronic and thermal Enthalpies= -7362785574

Sum of electronic and thermal Free Energies= -7362994046

Cartesian Coordinates

1 -0209116 -0295448 -1365802

6 3753898 5443156 0923844

6 2377440 5494650 1247633

6 1462915 4592914 0736926

6 1948897 3593848 -0156355

6 3261655 3559671 -0596825

6 4215574 4463964 -0012671

1 2029875 6283635 1908363

S78

6 4744055 1915941 -3750429

6 4667212 0559985 -3346419

6 4065849 0180397 -2162463

6 3514589 1207920 -1344225

6 3683580 2554038 -1612484

6 4262521 2938460 -2870674

1 5117528 -0198239 -3980876

6 4878373 4609885 -4531331

6 4338093 4289894 -3304984

1 4916694 5648282 -4846912

1 3950576 5073771 -2665043

6 5377959 3599852 -5386813

6 5310283 2281023 -5001610

1 5805254 3868079 -6348247

1 5680758 1494758 -5653887

6 6486368 5287653 0308006

6 5609967 4407358 -0287824

1 7547641 5219060 0088078

1 5987283 3652239 -0966438

6 6020999 6275606 1207582

6 4681232 6347543 1508944

1 6723543 6965933 1664486

1 4310351 7091414 2209003

8 2794168 0834928 -0206871

8 1047698 2650122 -0645127

15 1174464 1073055 -0225056

8 0619413 0347234 -1482610

8 0601479 0727885 1106024

1 -0581682 -0659961 1780335

6 4115790 -1238768 -1726238

6 3806423 -2279657 -2613631

6 4593220 -1565399 -0448369

6 3984227 -3610779 -2232903

6 4783551 -2896629 -0080859

6 4480629 -3929105 -0968162

6 0026202 4757067 1080182

6 -0350132 5007003 2405971

6 -0961028 4799075 0081758

6 -1671920 5324046 2726204

6 -2275080 5128525 0406634

6 -2639601 5400454 1728627

1 0393763 4959253 3193526

1 -0698141 4598018 -0949470

1 -3661758 5663160 1975234

1 3425417 -2049771 -3602264

1 4836597 -0777802 0254507

1 4628564 -4963176 -0678482

6 5410860 -3220516 1250496

6 3603601 -4733388 -3162967

9 3425906 -4308925 -4429886

9 4965012 -4392543 1743171

9 6755144 -3314738 1150730

9 5152539 -2261940 2173131

9 4544325 -5701016 -3180668

9 2447122 -5324153 -2771912

6 -2054930 5533209 4168781

6 -3322227 5257979 -0669169

S79

9 -3152848 6309749 4288581

9 -2326328 4361164 4782903

9 -1058287 6122158 4866064

9 -3616963 6553613 -0916323

9 -2934121 4702892 -1832268

9 -4481740 4661506 -0296112

6 -5547159 0230935 2199615

6 -4611542 -0797286 2213758

6 -3265751 -0555145 1861845

6 -2886286 0749979 1481274

6 -3836147 1767731 1454452

6 -5163200 1517195 1814644

1 -6576318 0026984 2478642

1 -4912507 -1801464 2495217

1 -1859997 0969734 1204481

1 -3545463 2762065 1140556

1 -5892742 2320743 1786202

6 -2357394 -1682590 1880588

1 -2770540 -2632340 2192507

7 -1025542 -1559478 1991892

6 -0135984 -2577074 2402112

6 -0530712 -3915084 2554158

6 1183600 -2208126 2707009

6 0369877 -4855207 3044258

1 -1518452 -4248434 2258972

6 2087693 -3154012 3187004

1 1494571 -1176464 2573305

6 1670691 -4471215 3369454

1 0060676 -5887164 3163584

1 3105263 -2863613 3415001

35 2885198 -5771288 4060184

6 -3070230 -2496926 -0476144

6 -1726181 -2195102 -0865685

8 -1400593 -1055312 -1288663

8 -0809232 -3168459 -0683172

6 0527888 -2937150 -1144572

1 0972020 -3922584 -1275504

1 0524784 -2401174 -2095184

1 1100355 -2371468 -0404615

7 -3997851 -1481404 -0850949

6 -4725703 -1559410 -2016796

8 -4867877 -2547722 -2711832

8 -5305514 -0348379 -2254015

1 -3778680 -0534409 -0567372

6 -3639809 -3802575 -0104186

6 -2919255 -5019543 -0082972

6 -4997263 -3857685 0292803

6 -3523137 -6207926 0324515

1 -1886763 -5035889 -0400609

6 -5591025 -5048205 0703039

1 -5587919 -2950089 0267323

6 -4859878 -6236824 0726040

1 -2938885 -7124594 0316692

1 -6637134 -5045619 0998088

1 -5323683 -7167200 1040241

6 -6162022 -0273541 -3418613

1 -6027884 0742856 -3796209

S80

1 -5801175 -0990356 -4159187

6 -7609896 -0528970 -3072459

6 -8497207 0539538 -2898328

6 -8084088 -1840054 -2914980

6 -9835675 0309462 -2574875

1 -8137307 1558591 -3019934

6 -9420378 -2070689 -2588702

1 -7394022 -2668524 -3043292

6 -10299398 -0997672 -2419188

1 -10514198 1148324 -2446622

1 -9778255 -3089929 -2471720

1 -11341102 -1180251 -2169965

-----------------------------------------------------------------------------

Type-II Transition State

re-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4790537 cm-1)

Electronic energy=-84970027578

Zero-point correction= 1183553 (HartreeParticle)

Thermal correction to Energy= 1284210

Thermal correction to Enthalpy= 1285154

Thermal correction to Gibbs Free Energy= 1030534

Sum of electronic and zero-point Energies= -8495819205

Sum of electronic and thermal Energies= -8495718548

Sum of electronic and thermal Enthalpies= -8495717604

Sum of electronic and thermal Free Energies= -8495972224

Cartesian Coordinates

1 -0254694 0574314 0508007

6 -6913090 0267896 -3002602

6 -6754077 -0784977 -2069443

6 -5533256 -1080705 -1492760

6 -4410067 -0286701 -1876027

6 -4476375 0658775 -2886624

6 -5760943 1002246 -3431181

1 -7620882 -1391336 -1822767

6 -1603171 1852086 -5158018

6 -0881408 2628365 -4217675

6 -1260775 2711539 -2893361

6 -2415690 1988052 -2484075

6 -3223249 1301877 -3374547

6 -2798437 1180372 -4743132

1 -0012835 3186108 -4557135

6 -3023847 0276030 -6995138

6 -3482308 0380586 -5700173

1 -3559114 -0347641 -7705141

1 -4369538 -0163209 -5399231

6 -1860282 0966181 -7408789

6 -1165650 1735861 -6505018

1 -1514029 0878125 -8434164

1 -0262523 2260997 -6804667

6 -7202879 2372260 -4838020

6 -5949500 2067568 -4353872

1 -7323638 3196949 -5534305

S81

1 -5093511 2653562 -4666836

6 -8335267 1626144 -4434073

6 -8189773 0596300 -3533961

1 -9315859 1874444 -4828783

1 -9052470 0022281 -3206155

8 -2752767 1986993 -1134966

8 -3192740 -0533807 -1259521

15 -2493073 0595442 -0289346

8 -1015829 0205732 -0349791

8 -3168366 0757150 1039306

1 -2330361 0905010 2628184

6 -0519465 3620361 -1977435

6 0862056 3486789 -1794783

6 -1178792 4706427 -1384431

6 1571050 4447969 -1068103

6 -0463942 5659659 -0660530

6 0918031 5542123 -0503375

6 -5407475 -2255518 -0593187

6 -6420731 -2562909 0326981

6 -4328413 -3145548 -0716379

6 -6374388 -3742669 1070696

6 -4286506 -4319305 0033551

6 -5312672 -4635335 0923596

1 -7252165 -1880531 0462962

1 -3529953 -2930798 -1414372

1 1378735 2623590 -2200439

1 -2250345 4817189 -1507610

1 1471290 6284887 0058526

6 -1174788 6875559 -0128592

6 3068108 4334710 -0959757

9 3472074 3048463 -0868417

9 -0558009 7388878 0955480

9 -1240041 7857954 -1053537

9 -2453837 6592332 0227430

9 3687748 4860667 -2043877

9 3551949 4983261 0126208

6 -7430878 -4020961 2106060

6 -3090299 -5227526 -0078603

9 -7659718 -5343959 2247305

9 -7053351 -3555876 3322687

9 -8605910 -3430245 1805751

9 -3408777 -6514429 0177065

9 -2548283 -5183590 -1321761

9 -2118062 -4876803 0788077

6 -1756166 -3397065 5307695

6 -1174363 -2150613 5100470

6 -1711004 -1257431 4146403

6 -2839498 -1654076 3396135

6 -3421365 -2897829 3624632

6 -2885622 -3770578 4576354

1 -1334472 -4070113 6047627

1 -0310356 -1852258 5684080

1 -3270980 -0991033 2652540

1 -4314095 -3177393 3077699

1 -3351678 -4735859 4750443

6 -1112977 0064697 4050138

1 -0379377 0312855 4805632

S82

7 -1695916 1090600 3424257

6 -1447557 2458038 3677805

6 -0762155 2903057 4818389

6 -1973620 3399591 2779771

6 -0591682 4266185 5046358

1 -0372718 2204371 5549617

6 -1810940 4762301 3012435

1 -2511999 3055518 1902517

6 -1117589 5190020 4144718

1 -0064889 4606418 5930518

1 -2220476 5481925 2315761

35 -0889194 7055416 4470157

6 0955201 -0692057 2743375

6 1093515 0635892 2256363

8 0471637 1140052 1267797

8 1899432 1455014 2943581

6 2125595 2764389 2392110

1 2816199 3246535 3084076

1 2575084 2672422 1404687

1 1193068 3328565 2329941

7 0334448 -1591265 1828924

6 0924591 -2003613 0663277

8 1857876 -1423442 0122781

8 0306806 -3109331 0211716

1 -0409982 -2191315 2165172

6 1764938 -1290578 3822289

6 2280556 -0554465 4916360

6 1975997 -2687622 3836702

6 2972862 -1183153 5948106

1 2149386 0518827 4949170

6 2673433 -3310030 4871344

1 1598013 -3294977 3022812

6 3176696 -2565737 5937782

1 3357331 -0584060 6769531

1 2820669 -4386128 4838016

1 3717871 -3050199 6745125

6 0776473 -3724586 -1021785

1 -0113303 -3828129 -1646080

1 1492467 -3056723 -1501020

6 1389996 -5073193 -0730015

6 0681772 -6250938 -0996241

6 2679406 -5161905 -0182609

6 1248193 -7498793 -0726766

1 -0319144 -6190123 -1411784

6 3240331 -6409239 0093628

1 3245257 -4258030 0021197

6 2528553 -7580563 -0178815

1 0687443 -8404320 -0941555

1 4239337 -6467619 0517601

1 2970942 -8550172 0032917

45 6184133 -0762660 -1734650

8 6481070 0760521 -0377452

6 5554735 1040125 0448276

8 4413391 0479951 0515110

45 3975947 -1049872 -0815776

8 3693478 -2570156 -2199203

6 4643120 -2875510 -2993097

S83

8 5782413 -2316488 -3041842

8 5389941 0563045 -3098049

6 4142643 0806721 -3059252

8 3305842 0323493 -2231101

8 6876832 -2113537 -0331748

6 6047255 -2642462 0471920

8 4793690 -2417695 0511871

6 4371702 -3999963 -3967136

1 5287276 -4290154 -4482585

1 3946569 -4852374 -3431285

1 3630668 -3667527 -4701127

6 6593152 -3654331 1455322

1 5933956 -3739006 2320083

1 6655856 -4630396 0961643

1 7600742 -3369556 1763490

6 3617270 1785515 -4087484

1 4197905 1706153 -5008129

1 2560142 1598827 -4284735

1 3733446 2802213 -3698858

6 5825476 2159149 1429559

1 5390066 1914225 2400539

1 6898087 2332728 1521530

1 5347958 3072460 1061693

1 -5288179 -5560565 1486977

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-re-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4782998 cm-1)

Electronic energy=-91044204645

Zero-point correction= 1300690 (HartreeParticle)

Thermal correction to Energy= 1413158

Thermal correction to Enthalpy= 1414102

Thermal correction to Gibbs Free Energy= 1129388

Sum of electronic and zero-point Energies= -9103119775

Sum of electronic and thermal Energies= -9103007307

Sum of electronic and thermal Enthalpies= -9103006363

Sum of electronic and thermal Free Energies= -9103291077

Cartesian Coordinates

1 1263169 0572277 -0581172

6 6997593 0087762 4299933

6 7008564 -0965318 3353971

6 5931879 -1225970 2527209

6 4778616 -0394746 2660815

6 4658171 0556991 3660809

6 5805759 0862875 4469760

1 7888000 -1600428 3299501

6 1409282 1876231 5256264

6 0933950 2663409 4178243

6 1590246 2714431 2965184

6 2781006 1949568 2817667

6 3352700 1246855 3864532

6 2639391 1156684 5109908

S84

1 0034326 3256136 4320634

6 2342593 0272488 7361846

6 3070523 0343388 6194374

1 2688999 -0362025 8172359

1 3978721 -0238092 6092337

6 1145920 1011456 7514628

6 0690797 1794479 6479588

1 0586432 0950268 8443210

1 -0233492 2357879 6577346

6 6956307 2194176 6154860

6 5827383 1928458 5411082

1 6952265 3019399 6860893

1 4945165 2545923 5531668

6 8123075 1407854 6004817

6 8140207 0377155 5094215

1 9003227 1626102 6602059

1 9033174 -0227676 4960063

8 3401824 1924893 1574590

8 3714002 -0607293 1797972

15 3280674 0534220 0694781

8 1812241 0201025 0435313

8 4234775 0658688 -0454552

1 3768598 0818767 -2188965

6 1089764 3628271 1902705

6 -0222884 3524729 1427698

6 1889960 4688690 1453835

6 -0734041 4489605 0554694

6 1372589 5645906 0582309

6 0054294 5558318 0131997

6 5970871 -2399482 1617661

6 7153824 -2738711 0944148

6 4867013 -3258885 1496656

6 7241935 -3920658 0207767

6 4961303 -4435305 0755121

6 6150174 -4783567 0114738

1 8012833 -2079398 0997792

1 3939314 -3019895 1999933

1 -0836165 2680187 1722416

1 2912615 4775939 1803386

1 -0344438 6304824 -0544262

6 2211074 6837765 0202682

6 -2175961 4412365 0132279

9 -2588671 3135770 -0032443

9 1856138 7343708 -0995939

9 2095563 7834423 1107180

9 3529357 6522709 0138048

9 -2997113 4966189 1059704

9 -2403976 5060187 -1033772

6 8495353 -4230281 -0565906

6 3747886 -5314001 0600953

9 8699004 -5559425 -0682689

9 8424907 -3731648 -1825813

9 9592315 -3694321 0007974

9 4083786 -6606483 0401548

9 2956293 -5267035 1702455

9 2988448 -4932627 -0446081

6 3732137 -3487764 -4920346

S85

6 3124558 -2239024 -4839186

6 3464588 -1341521 -3802603

6 4421669 -1735589 -2842256

6 5035709 -2980581 -2945822

6 4695357 -3858033 -3979689

1 3463450 -4164210 -5725661

1 2395451 -1942364 -5585039

1 4699932 -1068150 -2032722

1 5805571 -3256528 -2235082

1 5185909 -4823984 -4054842

6 2872907 -0012119 -3837434

1 2327290 0243695 -4735986

7 3331082 1009401 -3106956

6 3179286 2378280 -3418495

6 2759053 2825641 -4680331

6 3534285 3318948 -2438910

6 2678787 4189461 -4950049

1 2511227 2127853 -5471653

6 3462935 4681968 -2711745

1 3870591 2973354 -1466587

6 3032144 5112143 -3966868

1 2357303 4530627 -5927419

1 3740899 5400227 -1951557

35 2931302 6977793 -4349573

6 0576009 -0714017 -3008855

6 0344175 0620867 -2578475

8 0731925 1133386 -1479937

8 -0275648 1438972 -3437336

6 -0590386 2763331 -2971529

1 -1083824 3248329 -3813875

1 -1264148 2701457 -2118096

1 0316233 3305952 -2697325

7 0963185 -1605818 -1967525

6 0111643 -1996691 -0965944

8 -0924392 -1415661 -0675189

8 0603235 -3092103 -0356778

1 1759677 -2214450 -2117277

6 0006797 -1319376 -4230311

6 -0248301 -0595681 -5419966

6 -0218348 -2713467 -4269850

6 -0706930 -1234183 -6569492

1 -0098941 0475553 -5438362

6 -0682591 -3345418 -5422771

1 -0036615 -3310524 -3384089

6 -0928088 -2613931 -6584255

1 -0893690 -0644851 -7463502

1 -0851226 -4418719 -5406825

1 -1286348 -3106032 -7483623

6 -0171222 -3693708 0719139

1 0545334 -3849075 1528009

1 -0943931 -2991821 1033817

6 -0768489 -5005966 0269683

6 -0159736 -6219457 0612054

6 -1940634 -5024625 -0502159

6 -0710037 -7433828 0196885

1 0749297 -6212318 1205206

6 -2486350 -6239119 -0920270

S86

1 -2426800 -4091705 -0769440

6 -1874838 -7446130 -0571297

1 -0228380 -8367877 0472723

1 -3396540 -6243948 -1514293

1 -2305626 -8389917 -0894385

45 -5601033 -0545224 0169026

8 -5536168 0974149 -1229746

6 -4434455 1224042 -1817144

8 -3326377 0633429 -1618153

45 -3242551 -0904091 -0223838

8 -3324401 -2419087 1192822

6 -4435803 -2694710 1748586

8 -5540072 -2097385 1545660

8 -5081366 0804415 1673515

6 -3839553 1007493 1939781

8 -2876849 0479316 1325416

8 -5994740 -1901977 -1325588

6 -5018288 -2450462 -1928378

8 -3783994 -2257045 -1686513

6 -4430926 -3836469 2740460

1 -5439477 -4040925 3099578

1 -4010247 -4725466 2262557

1 -3782677 -3580477 3584118

6 -5357946 -3396625 -3057659

1 -4544307 -4104906 -3219364

1 -6292906 -3918090 -2845713

1 -5493253 -2812850 -3974481

6 -3539575 1978127 3058768

1 -4297868 1906455 3841205

1 -2550577 1777913 3473172

1 -3557847 2996341 2657148

6 -4441954 2347054 -2831322

1 -3824860 2073973 -3689946

1 -5461666 2569374 -3146962

1 -4008040 3240236 -2371325

1 6225838 -5710247 -0441361

6 -10655545 -0230703 0990154

1 -10607168 0309344 0033336

8 -10282434 -1586122 0837343

1 -9360148 -1601985 0534421

6 -9791804 0532745 2000608

1 -10136066 1576591 2006271

8 -9938232 -0074553 3274763

1 -9524086 0504282 3928373

6 -8311993 0501772 1613665

8 -7886809 -0169066 0671803

8 -7566743 1226975 2423940

1 -6593205 1137337 2205870

6 -12120207 -0183718 1455236

8 -12700290 0861182 1631254

8 -12687600 -1382731 1629119

1 -12001001 -2051535 1439869

-----------------------------------------------------------------------------

Type-I Transition State

si-si-(7-10)Dagger

S87

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2713016 cm-1)

Electronic energy=-73638391856

Zero-point correction= 0970854 (HartreeParticle)

Thermal correction to Energy= 1048577

Thermal correction to Enthalpy= 1049521

Thermal correction to Gibbs Free Energy= 0845156

Sum of electronic and zero-point Energies= -7362868332

Sum of electronic and thermal Energies= -7362790609

Sum of electronic and thermal Enthalpies= -7362789665

Sum of electronic and thermal Free Energies= -7362994029

Cartesian Coordinates

6 2092686 -3312979 -1003153

6 1294533 -2303007 -1615749

8 1387710 -1079026 -1300106

8 0403059 -2719669 -2535310

6 -0285954 -1738500 -3325551

1 -0687792 -2287419 -4177328

1 0404824 -0964378 -3666472

1 -1099951 -1279241 -2760856

7 3224247 -2804728 -0311007

6 4317097 -2302698 -0966359

8 4393831 -2036169 -2148923

8 5339494 -2152297 -0068893

1 3356954 -3029252 0667395

6 2113719 -4750542 -1337973

6 1059347 -5439821 -1986209

6 3218594 -5532759 -0925314

6 1121420 -6812608 -2211958

1 0192700 -4891609 -2326778

6 3271262 -6907274 -1150489

1 4056137 -5050786 -0435148

6 2223892 -7563204 -1796166

1 0295069 -7300471 -2722984

1 4145128 -7464523 -0823195

1 2265036 -8633545 -1974865

6 6579634 -1685668 -0624185

1 6363850 -0917503 -1371904

1 7078105 -2513033 -1143202

6 7450041 -1143584 0482491

6 6895874 -0467525 1576901

6 8841900 -1259614 0392760

6 7720091 0094176 2553266

1 5818115 -0393224 1666805

6 9667362 -0697995 1368479

1 9283481 -1791943 -0446537

6 9108575 -0017185 2451354

1 7272256 0626071 3387280

1 10746015 -0797287 1284281

1 9749666 0420108 3211550

1 0497043 -0185300 -1343936

6 -4246405 4890799 1515565

6 -4735479 3566783 1629078

6 -4079472 2495945 1059078

6 -2921626 2755103 0272950

S88

6 -2433102 4036291 0064145

6 -3059359 5134819 0752624

1 -5627459 3387139 2222896

6 -0050053 5435943 -2618272

6 1146943 4809984 -2193882

6 1170527 3873015 -1177793

6 -0065831 3579568 -0531743

6 -1243421 4256512 -0805949

6 -1270874 5162311 -1922119

1 2075694 5085364 -2684720

6 -2444810 6619498 -3481759

6 -2465301 5769078 -2398076

1 -3371587 7062676 -3834106

1 -3404645 5544587 -1907023

6 -1230605 6916937 -4144598

6 -0059345 6334491 -3719731

1 -1229158 7594722 -4992897

1 0878036 6541245 -4229213

6 -3174757 7480100 1410801

6 -2536674 6458630 0742557

1 -2749982 8479465 1392923

1 -1616303 6661746 0209603

6 -4371545 7241372 2126685

6 -4890502 5969297 2180542

1 -4866445 8058390 2642989

1 -5795486 5763761 2746073

8 -0082030 2574967 0438569

8 -2325630 1678557 -0374898

15 -0819004 1171244 0024310

8 -0264120 0667962 -1322205

8 -0817363 0242201 1196391

1 -0808181 -1658810 0953416

6 2460572 3268244 -0756812

6 3428005 2936759 -1714740

6 2784874 3106045 0600244

6 4692929 2489771 -1330047

6 4044902 2646012 0976856

6 5014875 2344081 0017525

6 -4598812 1117580 1300248

6 -3955442 0257659 2200507

6 -5795610 0701682 0707013

6 -4517941 -0981195 2513593

6 -6338792 -0550306 1006388

6 -5709596 -1395633 1918206

1 -3019281 0557337 2657882

1 -6306926 1359450 0011695

1 -6140813 -2358176 2162445

1 3192212 3016619 -2770033

1 2059484 3355714 1363394

1 5995719 1993032 0315840

6 4359393 2444967 2435576

6 5734136 2245986 -2391617

9 6700328 1398561 -1971155

9 5640910 2759840 2724031

9 3566653 3185422 3236620

9 4188468 1147511 2810607

9 5196699 1734896 -3515847

S89

9 6352745 3399912 -2739450

6 -3797174 -1883532 3480989

6 -7581200 -0992164 0280105

9 -2716944 -2467120 2905642

9 -3342997 -1200411 4552534

9 -4589206 -2877470 3933756

9 -8504293 -0006602 0227653

9 -7298714 -1326913 -1003434

9 -8158120 -2064485 0856479

6 0300386 -3373957 0927615

7 -0770688 -2635000 0629632

6 -1881818 -3059688 -0136828

6 -2842089 -2101662 -0494166

6 -2077393 -4397000 -0515164

6 -3971115 -2466655 -1224948

1 -2718784 -1071262 -0184353

6 -3201295 -4760940 -1249995

1 -1363839 -5168835 -0254951

6 -4143905 -3795740 -1604313

1 -4717155 -1724889 -1482133

1 -3345332 -5795284 -1540502

35 -5684511 -4304698 -2605940

1 0279412 -4404572 0600934

6 1255846 -3034549 1963504

6 2074207 -4076410 2456457

6 1419368 -1732949 2483923

6 3010588 -3828586 3456605

1 1966999 -5077763 2049202

6 2365915 -1495996 3476064

1 0820453 -0908534 2111810

6 3158463 -2537135 3969518

1 3626140 -4640480 3831492

1 2501026 -0487389 3851497

1 3894284 -2340769 4743372

-----------------------------------------------------------------------------

Type-II Transition State

si-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1880612 cm-1)

Electronic energy=-8496994535

Zero-point correction= 1183153 (HartreeParticle)

Thermal correction to Energy= 1284144

Thermal correction to Enthalpy= 1285088

Thermal correction to Gibbs Free Energy= 1028673

Sum of electronic and zero-point Energies= -8495811382

Sum of electronic and thermal Energies= -8495710391

Sum of electronic and thermal Enthalpies= -8495709447

Sum of electronic and thermal Free Energies= -8495965862

Cartesian Coordinates

6 1224898 -2196105 1303991

6 0505842 -1610543 0218464

8 0204019 -0382212 0190546

8 0134316 -2445818 -0768762

S90

6 -0197859 -1869157 -2044609

1 -0298421 -2719018 -2719877

1 0614237 -1217540 -2376970

1 -1136571 -1314189 -2005817

7 1944943 -1247605 2081668

6 2951017 -0488896 1574132

8 3250748 -0436008 0382689

8 3554028 0215630 2552121

1 1792310 -1181664 3081550

6 1657579 -3601524 1413595

6 0972783 -4682983 0808844

6 2759802 -3926207 2236671

6 1383303 -5998801 1005104

1 0118518 -4488437 0174502

6 3162046 -5246346 2433797

1 3320188 -3129868 2712107

6 2479607 -6296904 1819534

1 0835266 -6801165 0517652

1 4020253 -5450119 3068743

1 2791128 -7325878 1973531

6 4641413 1083735 2144652

1 4343049 1613423 1236072

1 5509732 0469075 1895924

6 4936417 2043261 3268331

6 3902003 2661208 3984018

6 6261183 2375522 3571588

6 4188918 3600865 4974443

1 2872017 2397412 3769885

6 6550202 3317657 4561154

1 7071337 1895453 3028093

6 5514616 3933762 5264765

1 3373761 4078882 5509364

1 7584218 3564967 4784853

1 5737917 4666177 6035361

1 -0803278 0193743 -0375645

6 -7499579 3556642 -0526772

6 -7568184 2173972 -0228876

6 -6456799 1358405 -0283707

6 -5229093 1927094 -0726125

6 -5116019 3253029 -1115961

6 -6253132 4120219 -0950072

1 -8516219 1755149 0097052

6 -2499547 5033820 -3309606

6 -1397229 4981350 -2422866

6 -1443400 4288497 -1227543

6 -2671453 3647896 -0892245

6 -3825608 3776454 -1647532

6 -3738011 4424713 -2928268

1 -0489757 5511706 -2695954

6 -4677727 5075153 -5079636

6 -4813743 4453847 -3857492

1 -5509865 5075151 -5777451

1 -5747157 3966478 -3602506

6 -3464059 5707999 -5438290

6 -2398377 5684783 -4569323

1 -3374353 6199715 -6402211

1 -1455056 6152741 -4837909

S91

6 -7309583 6317361 -0984542

6 -6193901 5527462 -1153397

1 -7234893 7389978 -1137462

1 -5252669 5984349 -1432640

6 -8548872 5749249 -0606105

6 -8636787 4396203 -0377676

1 -9420989 6384296 -0483253

1 -9575640 3947243 -0064660

8 -2714838 2879827 0273386

8 -4130261 1081719 -0854348

15 -2814624 1256989 0103989

8 -1682068 0744262 -0812633

8 -2976925 0631033 1451540

1 -2424609 -1135756 1754970

6 -0262737 4283731 -0326106

6 1027973 4197060 -0865281

6 -0393616 4457838 1060972

6 2153577 4308980 -0049492

6 0736021 4555813 1872438

6 2019704 4492476 1325946

6 -6591654 -0073960 0112930

6 -6038940 -0549139 1310949

6 -7360865 -0942313 -0668666

6 -6278116 -1861125 1720552

6 -7573541 -2262890 -0263732

6 -7043776 -2726963 0937407

1 -5418215 0101344 1916332

1 -7795282 -0587239 -1597261

1 -7213477 -3749388 1252170

1 1159178 4028000 -1927736

1 -1376750 4533171 1507088

1 2894532 4572459 1960618

6 0568380 4697829 3362274

6 3520456 4318060 -0682283

9 4467032 3823607 0145939

9 1545206 5449982 3912857

9 -0613636 5256739 3691650

9 0614227 3489022 3987412

9 3548607 3600469 -1824275

9 3903463 5578220 -1000207

6 -5754685 -2339659 3049513

6 -8316915 -3199086 -1179232

9 -4640502 -1672584 3423704

9 -6666605 -2168530 4032629

9 -5449032 -3656596 3022193

9 -9352022 -2581050 -1790896

9 -7507208 -3666429 -2158767

9 -8808944 -4268615 -0522437

6 -1030136 -2385849 2589872

7 -2068220 -2101606 1798593

6 -2708687 -3039732 0949566

6 -3378188 -2582537 -0194055

6 -2726587 -4409315 1251850

6 -4035793 -3478843 -1033481

1 -3388371 -1527622 -0437016

6 -3369076 -5308480 0405964

1 -2260949 -4783641 2156264

S92

6 -4018674 -4840458 -0735822

1 -4563004 -3118202 -1908636

1 -3379790 -6365616 0644680

35 -4907907 -6073838 -1885840

1 -0704184 -3417745 2588345

6 -0596125 -1555624 3697771

6 0234753 -2155508 4671148

6 -0940847 -0194926 3839010

6 0689040 -1421856 5763856

1 0517859 -3198683 4562012

6 -0472649 0530814 4930620

1 -1563483 0296928 3099537

6 0335998 -0076036 5896578

1 1319279 -1898537 6508342

1 -0725109 1582143 5017163

1 0695915 0498894 6744363

45 4947036 -0942412 -1105281

8 5429635 1055251 -1383802

6 6336076 1357762 -2225602

8 6992659 0541184 -2946938

45 6631368 -1483603 -2739821

8 6192832 -3481205 -2442308

6 5277772 -3787883 -1611194

8 4594054 -2973158 -0913533

8 3576050 -0851696 -2661577

6 3981515 -1079744 -3846512

8 5170145 -1366405 -4193774

8 6433001 -1082557 0346301

6 7621889 -1368982 -0014641

8 8015278 -1570571 -1204420

6 4955785 -5257974 -1459371

1 4319622 -5566451 -2296019

1 4421239 -5439061 -0526491

1 5874329 -5846873 -1505058

6 8652568 -1514857 1084018

1 8432496 -0833799 1908156

1 9653756 -1333959 0690898

1 8611458 -2538808 1470992

6 2939662 -1028933 -4943933

1 3417689 -0922379 -5918157

1 2246622 -0204247 -4764227

1 2365648 -1961705 -4933268

6 6644164 2829037 -2396547

1 7605040 2960799 -2894404

1 6638070 3325105 -1424281

1 5857287 3288616 -3001914

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-si-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1783170 cm-1)

Electronic energy=-91044118311

Zero-point correction= 1299863 (HartreeParticle)

Thermal correction to Energy= 1412880

Thermal correction to Enthalpy= 1413825

S93

Thermal correction to Gibbs Free Energy= 1125092

Sum of electronic and zero-point Energies= -9103111968

Sum of electronic and thermal Energies= -9102998951

Sum of electronic and thermal Enthalpies= -9102998007

Sum of electronic and thermal Free Energies= -9103286739

Cartesian Coordinates

6 0207408 -1471668 2401759

6 -0288414 -1225979 1085071

8 -0697107 -0086849 0718114

8 -0331735 -2287213 0259910

6 -0389391 -2036952 -1156413

1 -0228674 -3010255 -1620205

1 0408625 -1346898 -1442552

1 -1359554 -1638530 -1457396

7 0646489 -0296960 3071640

6 1649228 0490149 2599692

8 2171944 0373987 1495287

8 1977158 1436079 3506875

1 0301454 -0080440 4000008

6 0737452 -2752582 2906842

6 0286644 -4016389 2456550

6 1682611 -2750199 3957295

6 0771282 -5197201 3013264

1 -0441703 -4072604 1658631

6 2161462 -3935695 4512779

1 2061569 -1805385 4329177

6 1712618 -5171464 4046525

1 0403695 -6148554 2637059

1 2895506 -3888296 5312811

1 2083794 -6095528 4479897

6 3074619 2309401 3146805

1 2983378 2568780 2088912

1 4013298 1761459 3268582

6 3024236 3536192 4020117

6 1809798 4183987 4284022

6 4207003 4081781 4530198

6 1783156 5361810 5030924

1 0884489 3757203 3912493

6 4182468 5262046 5276711

1 5153291 3580567 4341268

6 2970490 5906231 5527560

1 0834082 5856672 5213553

1 5109600 5673333 5666122

1 2949651 6823907 6108511

1 -1570591 0200671 -0186332

6 -8287229 2446260 -2620932

6 -8303161 1166935 -2013584

6 -7143691 0528763 -1624716

6 -5901411 1158798 -1916452

6 -5814499 2369359 -2587385

6 -7030444 3077562 -2890547

1 -9260643 0696076 -1808842

6 -2903788 3957502 -4547219

6 -2041259 4249519 -3463127

6 -2315234 3841773 -2171086

S94

6 -3537015 3140786 -1953325

6 -4483882 2939062 -2944341

6 -4144808 3288193 -4297756

1 -1137363 4818065 -3661317

6 -4592125 3304093 -6692479

6 -4965461 2960421 -5411602

1 -5230192 3033332 -7528509

1 -5889336 2419028 -5247394

6 -3383902 4000507 -6931407

6 -2558158 4317617 -5878300

1 -3106934 4271580 -7945694

1 -1618929 4837139 -6048566

6 -8237878 5035575 -3698268

6 -7048920 4398367 -3419723

1 -8224138 6047042 -4093506

1 -6112230 4913186 -3594006

6 -9476339 4391415 -3467621

6 -9496476 3124244 -2934257

1 -10405029 4904468 -3698408

1 -10439466 2624154 -2730211

8 -3798864 2660448 -0668610

8 -4734790 0473566 -1589634

15 -3718456 1042825 -0440358

8 -2355702 0505792 -0931741

8 -4150297 0717963 0952847

1 -3503598 -0848457 1798485

6 -1380010 4187054 -1069617

6 0004096 4138423 -1284900

6 -1844502 4653818 0170918

6 0896454 4571273 -0303427

6 -0946528 5071296 1151703

6 0430751 5045202 0921557

6 -7239374 -0788653 -0929843

6 -6972695 -0905067 0441904

6 -7688732 -1912935 -1629843

6 -7182324 -2120084 1095247

6 -7868351 -3133428 -0973288

6 -7629160 -3241480 0394011

1 -6594251 -0052011 0993486

1 -7896900 -1836601 -2692033

1 -7774075 -4186831 0901892

1 0390747 3748328 -2219524

1 -2907605 4705904 0366526

1 1124485 5375821 1685449

6 -1464798 5522994 2491392

6 2369614 4604314 -0613984

9 3125940 4516535 0505813

9 -0707105 6507791 3021253

9 -2733495 5973374 2423948

9 -1459307 4505256 3395678

9 2737411 3605154 -1440068

9 2715737 5764263 -1223461

6 -6978799 -2211504 2584892

6 -8250528 -4345475 -1780504

9 -6016794 -1364555 3013860

9 -8107552 -1899877 3260363

9 -6622546 -3458123 2968017

S95

9 -9200896 -4054038 -2696816

9 -7185458 -4827291 -2464688

9 -8718250 -5346330 -1008527

6 -2247092 -1682234 3189599

7 -3092856 -1722919 2154797

6 -3446046 -2908265 1460987

6 -3820278 -2831808 0112152

6 -3469815 -4151674 2109395

6 -4189653 -3980665 -0583814

1 -3819267 -1878863 -0402159

6 -3821077 -5303516 1411603

1 -3239742 -4228520 3165890

6 -4176105 -5214094 0066112

1 -4493282 -3915700 -1621979

1 -3837368 -6261630 1918082

35 -4668934 -6791651 -0884213

1 -1855974 -2637245 3515740

6 -2159309 -0574816 4123528

6 -1541293 -0822150 5370157

6 -2638723 0722045 3844639

6 -1424802 0192258 6317017

1 -1157365 -1815078 5588093

6 -2507671 1730546 4795113

1 -3106203 0946055 2891855

6 -1908031 1472236 6031385

1 -0956021 -0015042 7274102

1 -2860038 2729452 4561625

1 -1811327 2265957 6765884

45 4168104 -0304032 0440620

8 4736092 1681357 0064352

6 5796275 1929035 -0566556

8 6609558 1036123 -1011255

45 6194746 -0990283 -0683995

8 5673388 -2941678 -0300292

6 4585926 -3172731 0323678

8 3765199 -2300358 0747663

8 3205737 -0416044 -1398088

6 3875940 -0755345 -2423187

8 5115739 -1041628 -2451805

8 5261726 -0246099 2210351

6 6495742 -0556739 2178585

8 7160928 -0884787 1146441

6 4230981 -4623931 0556970

1 3844719 -5047429 -0376396

1 3467477 -4711532 1330247

1 5127145 -5185580 0829607

6 7236566 -0568303 3498486

1 6771083 0119111 4206362

1 8286894 -0314760 3346017

1 7188451 -1579165 3917712

6 3128886 -0857939 -3736134

1 3768557 -0531580 -4558384

1 2212939 -0266631 -3703401

1 2866967 -1906656 -3913446

6 6155944 3370785 -0838366

1 7182133 3563841 -0513483

1 5464047 4037101 -0326790

S96

1 6110178 3555780 -1916413

6 10265433 -2694039 -3324282

1 10589997 -2968679 -2310160

8 9112928 -3417099 -3710472

1 8403016 -3183806 -3090512

6 10072941 -1173417 -3356176

1 11003466 -0715964 -2990296

8 9784150 -0778806 -4687968

1 9793517 0187108 -4717976

6 8918112 -0735256 -2453195

8 8195586 -1539314 -1863297

8 8774890 0575426 -2426740

1 7969756 0848571 -1895379

6 11412325 -3070122 -4276221

8 12525038 -2618611 -4144611

8 11075881 -3939091 -5236532

1 10123238 -4126459 -5127511

-----------------------------------------------------------------------------

Type-I Transition State

re-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2784146 cm-1)

Electronic energy=-73638429955

Zero-point correction= 0971560 (HartreeParticle)

Thermal correction to Energy= 1049070

Thermal correction to Enthalpy= 1050014

Thermal correction to Gibbs Free Energy= 0846849

Sum of electronic and zero-point Energies= -7362871435

Sum of electronic and thermal Energies= -7362793926

Sum of electronic and thermal Enthalpies= -7362792982

Sum of electronic and thermal Free Energies= -7362996147

Cartesian Coordinates

6 -1381699 -3597644 -0981376

6 -0087846 -3062377 -1185351

8 0059011 -1820680 -1465732

8 0967066 -3885002 -1036923

6 2278877 -3374187 -1315670

1 2304925 -2885990 -2293439

1 2597351 -2666572 -0548757

1 2935732 -4241490 -1314246

7 -2414625 -2639493 -1187106

6 -3392536 -2741879 -2155422

8 -3730788 -3749206 -2745748

8 -3963121 -1515209 -2309142

1 -2124099 -1683002 -1023515

6 -1747738 -4997276 -0744770

6 -3032768 -5303057 -0236257

6 -0869905 -6082276 -0966278

6 -3404683 -6608937 0064126

1 -3751735 -4504025 -0096733

6 -1253418 -7389742 -0671025

1 0112195 -5899212 -1377934

6 -2516094 -7666877 -0145868

S97

1 -4399569 -6802250 0456194

1 -0554202 -8199878 -0860880

1 -2808049 -8687241 0084317

6 -5149366 -1465834 -3139123

1 -5122559 -0472001 -3587216

1 -5066650 -2228261 -3915542

6 -6391156 -1658267 -2303168

6 -6959599 -0569655 -1629404

6 -6959701 -2929462 -2147279

6 -8078749 -0743638 -0814717

1 -6514946 0415464 -1744188

6 -8082389 -3104953 -1336337

1 -6506585 -3777001 -2653021

6 -8643070 -2013660 -0668502

1 -8505147 0107336 -0291783

1 -8519474 -4093565 -1225643

1 -9517589 -2150923 -0038438

1 1008407 -1055879 -1221384

1 -0552128 -0869725 1541452

6 1498373 -5380328 2517232

6 0319224 -4801105 2058745

6 0195773 -3396894 1976518

6 1284681 -2592169 2378341

6 2450553 -3182097 2849489

6 2567413 -4574694 2916111

1 1577568 -6461779 2572415

1 -0513319 -5428828 1761815

1 1217930 -1509772 2347324

1 3260417 -2550102 3191380

1 3485405 -5019394 3287824

6 -1080751 -2841241 1577302

1 -1932445 -3508014 1571906

7 -1340413 -1531231 1582589

6 -2608333 -0918371 1738792

6 -3817903 -1623368 1662893

6 -2620462 0449583 2047187

6 -5022198 -0969347 1901767

1 -3837515 -2670939 1390959

6 -3824984 1100515 2301928

1 -1682386 0994041 2098269

6 -5019213 0386253 2230205

1 -5957756 -1509895 1820832

1 -3831383 2151860 2558788

35 -6673087 1274263 2576337

6 5802023 2756655 -2142221

6 5985392 1461570 -1602126

6 5116792 0918764 -0674693

6 4021697 1722829 -0243202

6 3843635 3030828 -0660556

6 4712943 3561052 -1677319

1 6844441 0881358 -1927070

6 1888322 5924991 0934574

6 0574353 5485937 0649970

6 0302260 4243733 0102623

6 1422197 3414428 -0216624

6 2733257 3851092 -0097843

6 2995544 5100189 0560694

S98

1 -0244985 6166257 0859844

6 4504562 6750541 1525499

6 4305756 5546301 0886774

1 5513377 7065913 1775115

1 5154885 4919981 0640297

6 3408639 7579401 1864842

6 2127721 7172003 1574118

1 3582147 8529070 2361805

1 1275694 7791791 1840583

6 5372353 5293098 -3259970

6 4518715 4834370 -2280783

1 5197175 6265142 -3711480

1 3678216 5444417 -1973836

6 6470094 4510335 -3688812

6 6676014 3266171 -3140658

1 7137884 4888581 -4456886

1 7504287 2645508 -3472051

8 1188372 2151581 -0744097

8 3103504 1176557 0651410

15 1612737 0793668 0083148

8 0710996 0493434 1236716

8 1813125 -0256740 -1021880

6 -1109662 3877180 -0190995

6 -2135970 4354192 0640966

6 -1478506 3150443 -1335647

6 -3477622 4153970 0319170

6 -2824123 2934177 -1638403

6 -3834961 3443346 -0825040

6 5394681 -0441627 -0143897

6 5724767 -1477602 -1028369

6 5457996 -0693835 1235565

6 6126929 -2726535 -0549760

6 5874079 -1939343 1706027

6 6211759 -2964308 0819767

1 5671148 -1304486 -2097647

1 5201979 0089465 1939110

1 6536270 -3928785 1190948

1 -1887248 4881448 1555307

1 -0715483 2757320 -1995394

1 -4876594 3279976 -1068368

6 -3164670 2180082 -2898471

6 -4532600 4755775 1209691

9 -5762221 4278236 0944707

9 -4486919 1884389 -2969818

9 -2863088 2902247 -4000905

9 -2482557 1023029 -2987454

9 -4270133 4510060 2519994

9 -4582153 6100569 1077796

6 6431169 -3829186 -1529820

6 6054165 -2164720 3184172

9 7046520 -3356979 -2634430

9 7221715 -4779646 -0991771

9 5299443 -4448638 -1950954

9 7320234 -1915598 3578519

9 5245397 -1366947 3918937

9 5779450 -3445479 3531905

S99

-----------------------------------------------------------------------------

Type-II Transition State

re-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4400643 cm-1)

Electronic energy=-84969970739

Zero-point correction= 1184110 (HartreeParticle)

Thermal correction to Energy= 1284752

Thermal correction to Enthalpy= 1285696

Thermal correction to Gibbs Free Energy= 1031410

Sum of electronic and zero-point Energies= -8495812963

Sum of electronic and thermal Energies= -8495712322

Sum of electronic and thermal Enthalpies= -8495711378

Sum of electronic and thermal Free Energies= -8495965664

Cartesian Coordinates

6 -1756540 -1087735 2767448

6 -0650567 -1445928 1930180

8 -0266240 -0657159 1009507

8 -0028707 -2590692 2192290

6 0952095 -3087816 1259552

1 0539522 -3072891 0249385

1 1866130 -2496070 1306910

1 1147615 -4110304 1573098

7 -2527919 -0015434 2222982

6 -3234853 -0131419 1062038

8 -3275414 -1150662 0378637

8 -3895177 1014186 0815830

1 -2594261 0879919 2684090

6 -2462075 -1981640 3712667

6 -3700067 -1551728 4245830

6 -1969188 -3226252 4168859

6 -4401705 -2313557 5175547

1 -4126817 -0614356 3907898

6 -2681653 -3986826 5095903

1 -1032032 -3603738 3790122

6 -3898292 -3540462 5611530

1 -5352787 -1947581 5552617

1 -2275809 -4943884 5413204

1 -4447324 -4139257 6332230

6 -4872442 1019309 -0268285

1 -4850233 2048111 -0631811

1 -4532696 0355923 -1060664

6 -6242293 0647559 0241068

6 -7107422 1634564 0731260

6 -6662456 -0691223 0244019

6 -8370421 1297301 1218442

1 -6788361 2674319 0727799

6 -7925516 -1028040 0734412

1 -6000514 -1464220 -0136174

6 -8781075 -0037452 1221385

1 -9033100 2073271 1591636

1 -8242703 -2067301 0733559

1 -9765066 -0303250 1598046

1 0784817 -0629295 0509456

S100

45 -2574153 -3485802 -3726439

8 -1670066 -4992764 -2644744

6 -1527323 -4847309 -1389896

8 -1886610 -3835438 -0704666

45 -2853040 -2263872 -1669200

8 -3783436 -0782993 -2787123

6 -3899126 -0927685 -4048533

8 -3497772 -1926232 -4721114

8 -0762661 -2530137 -3982051

6 -0399891 -1669711 -3116594

8 -1020780 -1377235 -2043737

8 -4411801 -4371703 -3382643

6 -5053936 -4059145 -2330975

8 -4677887 -3231242 -1439210

6 -4592491 0189110 -4795926

1 -4217121 1152802 -4446637

1 -4438868 0082459 -5869922

1 -5665515 0149737 -4580836

6 -6396134 -4722859 -2112869

1 -7182272 -3961894 -2136170

1 -6585487 -5469903 -2883606

1 -6416840 -5186961 -1123142

6 0866690 -0894994 -3397278

1 1411291 -0713468 -2468752

1 1485792 -1423653 -4123211

1 0580877 0074855 -3819198

6 -0842186 -5974223 -0646529

1 -1183310 -6005702 0389500

1 -1039496 -6924421 -1145369

1 0240315 -5807431 -0650769

1 0710667 1441495 2816117

6 1444631 -2378264 6107080

6 0441606 -1560405 5592962

6 0739890 -0591044 4614371

6 2072717 -0448230 4178819

6 3068454 -1261338 4708299

6 2760851 -2233048 5665853

1 1198593 -3119128 6861850

1 -0575744 -1662814 5953226

1 2341460 0313277 3453969

1 4094045 -1117343 4391271

1 3549870 -2860129 6068088

6 -0332384 0289752 4163226

1 -1223786 0298323 4776815

7 -0091630 1411113 3460489

6 -0909124 2561696 3454210

6 -1882227 2796984 4440140

6 -0699350 3522330 2452330

6 -2656539 3954154 4400254

1 -2031181 2103960 5260626

6 -1463715 4684801 2423339

1 0066434 3349151 1702517

6 -2446747 4891312 3391478

1 -3407074 4130541 5162068

1 -1302702 5424028 1650056

35 -3508209 6475886 3348866

6 6303974 -0443783 -2983559

S101

6 6101033 -1359967 -1924673

6 5411901 -1017869 -0778264

6 4915333 0313300 -0666436

6 5147198 1277365 -1634694

6 5813664 0895126 -2853333

1 6504335 -2364281 -2020579

6 4917785 5109778 -1589509

6 3508996 5237433 -1580785

6 2658734 4157592 -1409632

6 3271557 2869863 -1282114

6 4631881 2666207 -1461349

6 5501678 3805168 -1533499

1 3094389 6228149 -1734903

6 7711144 4825862 -1590938

6 6919202 3700345 -1527797

1 8792249 4724256 -1572340

1 7376003 2719963 -1457075

6 7131063 6114271 -1675498

6 5762475 6250233 -1675404

1 7768498 6991494 -1731497

1 5304548 7234421 -1728455

6 6606227 1351499 -5114302

6 5970003 1768863 -3965851

1 6704784 2037141 -5950765

1 5571530 2774035 -3913747

6 7125281 0039908 -5220604

6 6970882 -0839072 -4174814

1 7629711 -0271817 -6130145

1 7345209 -1856804 -4246571

8 2467192 1762315 -1063594

8 4192232 0657122 0470294

15 2571137 0912355 0347093

8 2116206 1683075 1545349

8 1895623 -0420640 0005559

6 1184721 4364370 -1463371

6 0635976 5615712 -1123549

6 0304623 3380648 -1942637

6 -0718871 5883261 -1302904

6 -1060788 3641841 -2077140

6 -1585669 4894413 -1774972

6 5254984 -2046423 0285609

6 4699228 -3291188 -0031552

6 5770508 -1849872 1576307

6 4666472 -4320823 0913707

6 5755391 -2888503 2506359

6 5201025 -4130606 2184187

1 4288990 -3454636 -1022682

1 6204760 -0892893 1842085

1 5186285 -4932001 2912432

1 1270602 6398061 -0725878

1 0680906 2405206 -2216471

1 -2640843 5098577 -1908091

6 -1957752 2512580 -2518792

6 -1270749 7239424 -0947673

9 -2244301 7617383 -1801606

9 -3214242 2939411 -2797870

9 -1487317 1905098 -3633677

S102

9 -2052735 1571204 -1562877

9 -1816744 7251677 0294673

9 -0316197 8193653 -0963641

6 4037948 -5633551 0527848

6 6427956 -2716178 3842740

9 4583830 -6133603 -0599689

9 4159052 -6565064 1492653

9 2708528 -5485850 0277138

9 7701647 -3161594 3820612

9 6468292 -1419595 4227325

9 5789035 -3406806 4817901

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-si-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1768246 cm-1)

Electronic energy=-91044156706

Zero-point correction= 1302229 (HartreeParticle)

Thermal correction to Energy= 1414497

Thermal correction to Enthalpy= 1415441

Thermal correction to Gibbs Free Energy= 1132657

Sum of electronic and zero-point Energies= -9103113441

Sum of electronic and thermal Energies= -9103001174

Sum of electronic and thermal Enthalpies= -9103000229

Sum of electronic and thermal Free Energies= -9103283014

Cartesian Coordinates

6 -0729224 -2053327 3018850

6 -0477243 -0722265 2556942

8 -0682759 -0438769 1326286

8 -0110088 0187450 3443608

6 0353257 1481941 2998802

1 1120164 1350267 2234064

1 -0473817 2076971 2613789

1 0777580 1946772 3884949

7 -0858176 -2992462 1947467

6 0210273 -3329633 1163939

8 1345103 -2893095 1322925

8 -0163890 -4229511 0236704

1 -1758333 -3326450 1635090

6 -0276520 -2620607 4313959

6 -0487434 -3999642 4540873

6 0316426 -1881039 5360351

6 -0133519 -4605035 5743286

1 -0914956 -4605211 3749346

6 0676982 -2496155 6559583

1 0507177 -0826413 5234377

6 0452174 -3856745 6766265

1 -0308094 -5669234 5875426

1 1143426 -1898374 7338100

1 0735081 -4327922 7702914

6 0891892 -4830312 -0573990

1 0380926 -5095297 -1501254

1 1650507 -4079589 -0786862

S103

6 1469731 -6049515 0099885

6 0851945 -7298575 -0048577

6 2622765 -5948447 0892323

6 1370915 -8429821 0581190

1 -0040246 -7383891 -0664761

6 3141327 -7081479 1522529

1 3107440 -4984670 1018028

6 2518632 -8321844 1369692

1 0884300 -9392946 0454273

1 4034655 -6994011 2134874

1 2927132 -9201588 1859508

1 -0881942 0576466 0954511

45 5038687 -0232035 -0390517

8 5069962 0782397 1411330

6 4200485 0500804 2296429

8 3276753 -0368768 2193522

45 3155851 -1496595 0449234

8 3167478 -2514328 -1363140

6 4015881 -2203772 -2259305

8 4909978 -1305043 -2158362

8 3683599 1146058 -1181202

6 2420784 0926651 -1052921

8 1926238 -0022558 -0389093

8 6273391 -1672799 0406731

6 5754424 -2659115 1020376

8 4511114 -2861338 1201249

6 3957802 -2987895 -3551368

1 2919982 -3081981 -3877419

1 4561259 -2505716 -4320659

1 4344120 -3996856 -3372833

6 6699367 -3697497 1582783

1 6541887 -4646684 1061340

1 7735331 -3380995 1462396

1 6473649 -3860769 2639857

6 1472699 1850283 -1776375

1 0566198 1993268 -1184559

1 1948898 2805280 -2004839

1 1188008 1365842 -2717299

6 4258156 1301385 3580102

1 3772379 0755105 4389738

1 5296458 1521783 3834685

1 3738287 2254545 3435497

1 -3638762 -0748426 1593464

6 -2821207 0462823 6465105

6 -2733173 -0609943 5581232

6 -3062156 -0445222 4221467

6 -3499865 0816154 3772610

6 -3595668 1877907 4666003

6 -3250494 1710698 6010482

1 -2565624 0318956 7510587

1 -2415737 -1581926 5941834

1 -3793688 0967549 2738835

1 -3966240 2833596 4316085

1 -3328983 2549942 6694195

6 -3015074 -1620372 3349041

1 -2991583 -2573465 3861786

7 -3602861 -1623289 2135266

S104

6 -4162603 -2745393 1486685

6 -4286091 -4002938 2101415

6 -4664125 -2565514 0186970

6 -4883770 -5061841 1420983

1 -3937903 -4175870 3113471

6 -5273171 -3621101 -0484083

1 -4577606 -1591043 -0284324

6 -5376335 -4867844 0132809

1 -4973627 -6030054 1900030

1 -5665641 -3478290 -1482417

35 -6200950 -6317623 -0791658

6 -1874457 6384241 -2266979

6 -1617469 6308993 -0877349

6 -2097728 5275924 -0098172

6 -2897274 4275545 -0723336

6 -3234887 4326019 -2067386

6 -2679504 5373849 -2885417

1 -1021116 7090212 -0413942

6 -5887696 2474731 -4149089

6 -5289448 1191871 -4159515

6 -4181305 0881565 -3390892

6 -3625094 1934137 -2598265

6 -4063173 3247398 -2680659

6 -5270453 3529484 -3403798

1 -5718621 0436701 -4810715

6 -7065546 5023615 -4092574

6 -5899851 4803918 -3391867

1 -7536832 6001478 -4059156

1 -5459566 5604336 -2808392

6 -7658725 3986887 -4851886

6 -7079065 2739810 -4878243

1 -8574056 4176901 -5404178

1 -7530863 1932129 -5448107

6 -2288532 6452129 -5038452

6 -2846673 5433596 -4297700

1 -2427793 6468987 -6115419

1 -3412395 4659155 -4799481

6 -1530860 7471310 -4415292

6 -1326069 7431412 -3056345

1 -1103385 8271414 -5011960

1 -0729748 8194695 -2563458

8 -2549284 1648834 -1773510

8 -3367478 3228220 0057087

15 -2729348 1719637 -0132125

8 -3716716 0727471 0400468

8 -1293661 1712003 0389370

6 -3574040 -0474092 -3468782

6 -4375524 -1595151 -3745153

6 -2190145 -0677373 -3346281

6 -3813581 -2860376 -3907705

6 -1637628 -1951601 -3479121

6 -2438297 -3053938 -3767915

6 -1763805 5259992 1352242

6 -0422757 5286014 1751575

6 -2760176 5329432 2337420

6 -0081799 5383868 3103657

6 -2413145 5452280 3682569

S105

6 -1072744 5475339 4077153

1 0357861 5226787 1000651

1 -3804754 5309113 2048669

1 -0809327 5564496 5123968

1 -5451284 -1487249 -3818981

1 -1538265 0159605 -3139716

1 -2005616 -4041246 -3871345

6 -0160530 -2116125 -3227407

6 -4692284 -4023957 -4285992

9 -4756360 -4183332 -5626435

9 0301430 -3312858 -3665386

9 0566332 -1156445 -3850927

9 0122312 -2029944 -1914422

9 -4242612 -5184018 -3768624

9 -5966315 -3849230 -3852608

6 1373278 5351078 3488334

6 -3483840 5658436 4721423

9 2116027 6156720 2703339

9 1575398 5717444 4767942

9 1888738 4096845 3347596

9 -3695257 6968449 4965990

9 -4669312 5131218 4337536

9 -3151759 5087405 5904246

6 9192116 2082948 -2325915

1 9325259 2364769 -1271262

8 9299769 0684416 -2504464

1 8582150 0270046 -1998467

6 7852466 2660215 -2797103

1 7859429 3735891 -2570426

8 7717544 2418876 -4188837

1 6944677 2908229 -4500553

6 6671537 2010522 -2073480

8 6808157 1057953 -1303677

8 5519558 2556292 -2407419

1 4747159 2076786 -1983178

6 10325946 2758463 -3114415

8 10487789 3955556 -3099488

8 11110618 1914741 -3794219

1 10751646 1017188 -3652445

-----------------------------------------------------------------------------

Type-I Transition State

si-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2593188 cm-1)

Electronic energy=-73638427995

Zero-point correction= 0970946 (HartreeParticle)

Thermal correction to Energy= 1048517

Thermal correction to Enthalpy= 1049461

Thermal correction to Gibbs Free Energy= 0844975

Sum of electronic and zero-point Energies= -7362871854

Sum of electronic and thermal Energies= -7362794283

Sum of electronic and thermal Enthalpies= -7362793339

Sum of electronic and thermal Free Energies= -7362997825

Cartesian Coordinates

S106

6 -2800679 1705723 -1962406

6 -1635670 1013163 -2406652

8 -1095178 0072329 -1746774

8 -1103308 1436994 -3568467

6 -0083840 0642335 -4195919

1 -0006892 1031312 -5211625

1 -0381730 -0407247 -4218971

1 0873406 0749539 -3683483

7 -3500751 1058881 -0896436

6 -4365457 0012957 -1124538

8 -4359017 -0736959 -2082540

8 -5258369 -0050101 -0098697

1 -3739834 1597780 -0075950

6 -3539355 2749118 -2696161

6 -3024062 3483046 -3794226

6 -4839641 3106478 -2256865

6 -3767288 4491801 -4405421

1 -2042547 3252379 -4176840

6 -5571937 4118622 -2870243

1 -5295757 2569035 -1433674

6 -5043878 4824646 -3952646

1 -3336100 5021674 -5251132

1 -6568223 4348806 -2501847

1 -5617432 5610470 -4435348

6 -6246319 -1100909 -0187429

1 -5734933 -2066949 -0183813

1 -6786783 -1008833 -1133773

6 -7168671 -0971395 0996508

6 -6658270 -1061205 2299211

6 -8541318 -0775384 0816471

6 -7506690 -0950917 3398902

1 -5592512 -1210379 2443006

6 -9395618 -0676919 1917558

1 -8944508 -0699268 -0190429

6 -8879011 -0761728 3210459

1 -7094115 -1008778 4401731

1 -10460690 -0527668 1763679

1 -9540588 -0679610 4068348

1 0149169 -0257244 -1757814

6 5781532 -1735881 2801043

6 5693144 -0372019 2431344

6 4922529 0051826 1366037

6 4225630 -0938707 0616046

6 4338855 -2297003 0873935

6 5090368 -2720353 2023300

1 6252657 0360740 3006106

6 3572880 -5198099 -1554244

6 2169689 -5031500 -1663931

6 1503082 -4009403 -1019472

6 2270028 -3132620 -0201857

6 3634447 -3267896 -0012079

6 4329721 -4299156 -0733161

1 1607670 -5725624 -2282817

6 6367397 -5444541 -1423449

6 5744340 -4445039 -0708885

1 7449525 -5531722 -1392872

S107

1 6338305 -3751783 -0125628

6 5613730 -6354178 -2202086

6 4245782 -6227729 -2266810

1 6118163 -7140667 -2755305

1 3655729 -6907742 -2875494

6 5867510 -4433693 3571972

6 5143612 -4074114 2456585

1 5886937 -5472755 3887282

1 4595388 -4828098 1904813

6 6580522 -3463447 4315468

6 6533552 -2142263 3936869

1 7151827 -3763245 5188828

1 7061415 -1383640 4508625

8 1609176 -2080514 0433410

8 3408632 -0512957 -0431903

15 1786628 -0584145 -0204974

8 1236336 -0565015 -1648573

8 1258550 0422160 0764011

1 -0103457 1578848 0547931

6 0044885 -3799810 -1206577

6 -0489148 -3711893 -2496531

6 -0820008 -3680480 -0109578

6 -1853973 -3486033 -2685856

6 -2182304 -3469731 -0307105

6 -2710486 -3359490 -1595975

6 4867747 1498314 1026415

6 4632365 2444792 2032250

6 5130851 1953579 -0274448

6 4669706 3811379 1748968

6 5179651 3320398 -0547459

6 4948394 4259210 0459587

1 4412209 2111642 3040507

1 5308140 1239924 -1070207

1 4983063 5319761 0242261

1 0168014 -3795292 -3355499

1 -0427972 -3756838 0897174

1 -3759276 -3146078 -1755025

6 -3090774 -3304359 0880208

6 -2379871 -3304551 -4085316

9 -1752687 -4131603 -4957282

9 -4290137 -3898265 0682502

9 -2561901 -3823715 2009156

9 -3347485 -1995064 1138517

9 -3699478 -3549418 -4170227

9 -2173405 -2044066 -4536838

6 4350976 4802988 2837900

6 5562548 3792531 -1925102

9 4814044 4388722 4037875

9 4892426 6014265 2587065

9 3018256 4983236 2971434

9 4999887 4985380 -2223307

9 6898271 3942603 -2052106

9 5172582 2914787 -2881041

6 0073264 5431945 -2803951

6 -0785814 4791739 -1914477

6 -0362984 3645025 -1210498

6 0942847 3155153 -1424855

S108

6 1785170 3788971 -2329848

6 1357119 4929463 -3019266

1 -0263548 6319426 -3330821

1 -1786447 5178924 -1755554

1 1302409 2293492 -0874232

1 2778220 3393368 -2504625

1 2029871 5424784 -3712952

6 -1297173 3036097 -0284559

1 -2246186 3540984 -0146680

7 -0967141 2138217 0641448

6 -1764628 1781156 1756197

6 -2647223 2690896 2357074

6 -1622740 0493201 2290798

6 -3402487 2304850 3462915

1 -2727461 3709875 1992619

6 -2369305 0111313 3400490

1 -0931536 -0200779 1827957

6 -3258750 1017337 3977783

1 -4082032 3007695 3930621

1 -2269411 -0890319 3801390

35 -4275008 0496219 5507689

-----------------------------------------------------------------------------

Type-II Transition State

si-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2314139 cm-1)

Electronic energy=-84969971643

Zero-point correction= 1183515 (HartreeParticle)

Thermal correction to Energy= 1284306

Thermal correction to Enthalpy= 1285250

Thermal correction to Gibbs Free Energy= 1029013

Sum of electronic and zero-point Energies= -8495813649

Sum of electronic and thermal Energies= -8495712858

Sum of electronic and thermal Enthalpies= -8495711914

Sum of electronic and thermal Free Energies= -8495968151

Cartesian Coordinates

6 1095266 -2358465 -0721659

6 0299557 -1370893 -1372039

8 -0249292 -0406338 -0753931

8 0115413 -1535097 -2696879

6 -0480282 -0469384 -3450551

1 -0283649 -0713728 -4494834

1 -0017460 0487087 -3195893

1 -1556488 -0414307 -3279339

7 1490052 -2014819 0610284

6 2588996 -1250962 0878380

8 3140807 -0522273 0059104

8 2958230 -1409143 2162841

1 1142652 -2530517 1405677

6 1820282 -3476935 -1347037

6 1715700 -3856473 -2708085

6 2648739 -4289063 -0530694

6 2401867 -4963454 -3207302

S109

1 1104688 -3273792 -3378846

6 3322383 -5396949 -1034606

1 2777511 -4037754 0515829

6 3207332 -5748402 -2381830

1 2299445 -5211771 -4260818

1 3948114 -5985024 -0368337

1 3735020 -6611455 -2777253

6 4084779 -0609746 2629663

1 3822520 0445659 2545636

1 4942151 -0806845 1986071

6 4362173 -1002862 4055656

6 3882561 -0231966 5120991

6 5109750 -2155112 4334810

6 4145763 -0603644 6440613

1 3308542 0665685 4911689

6 5371554 -2530721 5651962

1 5488107 -2756390 3511675

6 4889694 -1753794 6708396

1 3770248 0004797 7258393

1 5954739 -3424655 5855246

1 5096177 -2042667 7735170

1 -1310889 0261094 -1092916

45 6966838 1036413 -2244830

8 7025137 -0783908 -3219639

6 6160276 -1667735 -2916446

8 5233822 -1546458 -2053488

45 5068111 0223114 -1003695

8 5045516 2053039 0003225

6 5916660 2931252 -0306198

8 6818311 2811886 -1193023

8 5657530 1744703 -3671276

6 4410417 1558117 -3502420

8 3865493 0974851 -2512251

8 8199835 0279023 -0763843

6 7670754 -0327269 0217263

8 6422578 -0508855 0401150

6 5855071 4249263 0435285

1 5092712 4881063 -0030914

1 6816583 4760713 0378741

1 5570739 4083261 1476614

6 8606824 -0918663 1248886

1 8125431 -0952209 2227673

1 9532072 -0342383 1293141

1 8854706 -1943753 0952368

6 3480458 2097140 -4567353

1 2971654 2982324 -4175138

1 2718870 1350413 -4804358

1 4040202 2367899 -5462922

6 6256499 -2993567 -3638371

1 6391778 -2819619 -4708695

1 5366653 -3595957 -3454845

1 7140171 -3530435 -3277892

6 -7899219 1717215 1767059

6 -7832018 0540202 0982277

6 -6812090 0319178 0077916

6 -5817069 1327895 -0060198

6 -5885079 2545260 0598312

S110

6 -6916785 2742393 1579281

1 -8613971 -0205914 1092993

6 -4217581 5857161 -0442681

6 -2865343 5509055 -0210355

6 -2489331 4246958 0208219

6 -3524761 3296115 0444319

6 -4869280 3593233 0296982

6 -5243846 4886443 -0206003

1 -2100954 6264155 -0370296

6 -6894117 6495063 -0998018

6 -6585553 5241586 -0517036

1 -7925451 6740438 -1233865

1 -7372876 4510170 -0381091

6 -5881967 7464261 -1194135

6 -4571379 7147112 -0924349

1 -6141602 8450120 -1567830

1 -3781072 7875108 -1087014

6 -7975230 4030289 3356046

6 -6980112 3892576 2413521

1 -7997993 4913478 3987592

1 -6225034 4662897 2312023

6 -8964327 3030946 3514905

6 -8922851 1897915 2736456

1 -9745986 3156612 4258015

1 -9666937 1115308 2858459

8 -3168558 2019148 0874371

8 -4728555 1072781 -0900117

15 -3315176 0740469 -0139097

8 -2262704 0846231 -1265250

8 -3351300 -0510090 0676537

1 -2271150 -1908866 0741172

6 -1053884 3913978 0384104

6 -0119458 4325218 -0575980

6 -0589531 3225870 1512106

6 1236372 4039026 -0421064

6 0767023 2938437 1656936

6 1694979 3325073 0687905

6 -6820748 -0913044 -0753489

6 -6980763 -2170801 -0156327

6 -6783743 -0833710 -2152392

6 -7118670 -3317340 -0939708

6 -6940414 -1981875 -2930323

6 -7108275 -3230683 -2331691

1 -7000621 -2252264 0924753

1 -6668902 0130590 -2634360

1 -7242702 -4118108 -2937663

1 -0455766 4848146 -1463790

1 -1286521 2918936 2281351

1 2743489 3060440 0779904

6 1210031 2148754 2857893

6 2221272 4562636 -1432915

9 2760306 5741371 -1028067

9 2479467 2448270 3223545

9 0419687 2374146 3934209

9 1171049 0815861 2628903

9 3248639 3716286 -1632015

9 1643452 4790031 -2636160

S111

6 -7230039 -4665492 -0275548

6 -6906023 -1857322 -4430842

9 -7847247 -4582574 0923099

9 -7924623 -5540854 -1033765

9 -6012675 -5210089 -0055780

9 -7452784 -2926811 -5043043

9 -7562210 -0758159 -4856103

9 -5631689 -1747456 -4890744

6 -1758688 -5228767 -3131508

6 -1226794 -4899478 -1888076

6 -1727848 -3796627 -1164769

6 -2777356 -3032648 -1718802

6 -3287939 -3358319 -2969471

6 -2782962 -4455319 -3678142

1 -1366355 -6083118 -3674169

1 -0422309 -5493707 -1468529

1 -3196467 -2196940 -1168959

1 -4079861 -2757739 -3400567

1 -3193514 -4704469 -4652304

6 -1128850 -3510000 0121807

1 -0384243 -4211468 0481963

7 -1616628 -2660062 1020544

6 -1201550 -2593853 2376165

6 -0854485 -3748024 3092652

6 -1167159 -1343373 3007674

6 -0450249 -3647030 4422734

1 -0927969 -4727350 2630655

6 -0764722 -1242726 4335331

1 -1436172 -0457260 2446715

6 -0407517 -2395335 5035586

1 -0186451 -4537266 4981700

1 -0708113 -0270568 4810368

35 0135718 -2262361 6858031

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-re-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2105552 cm-1)

Electronic energy=-91044139456

Zero-point correction= 1300067 (HartreeParticle)

Thermal correction to Energy= 1412923

Thermal correction to Enthalpy= 1413867

Thermal correction to Gibbs Free Energy= 1125800

Sum of electronic and zero-point Energies= -9103113879

Sum of electronic and thermal Energies= -9103001023

Sum of electronic and thermal Enthalpies= -9103000078

Sum of electronic and thermal Free Energies= -9103288146

Cartesian Coordinates

6 -0036755 -2199445 -1379707

6 -0650497 -0948254 -1674418

8 -1193964 -0216686 -0788737

8 -0669550 -0586313 -2973536

6 -1068726 0748205 -3316519

S112

1 -0752490 0884082 -4351161

1 -0570052 1477730 -2673709

1 -2150108 0872376 -3240377

7 0185772 -2436942 0013325

6 1316791 -2027375 0659496

8 2102328 -1193589 0224157

8 1433958 -2677811 1835031

1 -0366192 -3107609 0527654

6 0678770 -3084156 -2313580

6 0746805 -2904496 -3717867

6 1317593 -4241225 -1797758

6 1421136 -3812379 -4533882

1 0280299 -2043061 -4168489

6 1981198 -5146115 -2619877

1 1302199 -4425967 -0729822

6 2043506 -4941407 -4000728

1 1455973 -3628405 -5604916

1 2457685 -6015730 -2174746

1 2562240 -5646695 -4643641

6 2559103 -2303895 2679993

1 2448812 -1257110 2968039

1 3479688 -2407400 2104941

6 2550989 -3213695 3879238

6 2047257 -2777488 5110042

6 3050917 -4519024 3775249

6 2043106 -3628502 6216841

1 1664522 -1765186 5199216

6 3044361 -5372540 4877703

1 3446906 -4862880 2822783

6 2540092 -4927436 6102419

1 1651507 -3277031 7167184

1 3436188 -6381690 4784761

1 2537813 -5589976 6963442

1 -2130196 0673180 -0946024

45 6435347 0672450 -0647385

8 6585781 -0662682 -2253660

6 5631180 -1501573 -2464629

8 4586546 -1586111 -1770881

45 4287284 -0319574 -0136089

8 4163979 0985038 1476163

6 5119346 1803651 1675910

8 6170034 1916782 0969410

8 5447896 2005908 -1879419

6 4183903 1910088 -2000917

8 3435383 1067709 -1414549

8 7322292 -0725631 0602277

6 6582429 -1581106 1182199

8 5317789 -1669687 1076511

6 4983441 2750139 2848319

1 4414027 3628125 2527450

1 5967346 3078612 3185452

1 4440966 2266890 3663356

6 7272287 -2610134 2051630

1 8207559 -2209202 2444689

1 7504298 -3489804 1441198

1 6614300 -2923644 2863873

6 3503102 2903375 -2917395

S113

1 2945549 3619776 -2307662

1 2788015 2382331 -3558676

1 4238293 3436232 -3520890

6 5796799 -2446646 -3631302

1 5979959 -1873629 -4545018

1 4905243 -3062495 -3747702

1 6670240 -3084315 -3461610

6 -8874290 1976578 1626432

6 -8813817 1128894 0493176

6 -7703953 1082256 -0326299

6 -6606215 1930244 -0010007

6 -6640777 2849994 1025914

6 -7776709 2853299 1906684

1 -9670331 0501079 0263436

6 -4492892 6022808 1422164

6 -3235760 5413521 1649663

6 -3062427 4042922 1615624

6 -4216667 3239142 1384102

6 -5485263 3770735 1220667

6 -5640109 5199029 1184023

1 -2380508 6051217 1854245

6 -6971534 7213864 0859224

6 -6873964 5839973 0884457

1 -7923140 7680066 0621430

1 -7745507 5235696 0663771

6 -5844630 8024501 1133726

6 -4631162 7437655 1405781

1 -5938790 9106073 1116603

1 -3752873 8047397 1600325

6 -8942449 3610457 3907879

6 -7841934 3653903 3080594

1 -8965738 4225105 4802910

1 -7006278 4296385 3330519

6 -10040007 2769086 3608376

6 -10002118 1967809 2491315

1 -10902998 2750480 4267065

1 -10830939 1305013 2257397

8 -4064938 1853758 1352864

8 -5446328 1822689 -0783350

15 -4189412 1051336 -0069982

8 -2986661 1407766 -0972386

8 -4450970 -0391186 0216061

1 -3532208 -1846666 -0185528

6 -1711674 3456209 1799050

6 -0609132 4033295 1154851

6 -1491384 2353076 2634528

6 0672749 3512085 1328206

6 -0208130 1833039 2795884

6 0887218 2394588 2136398

6 -7705502 0198072 -1522250

6 -7970623 -1170935 -1391121

6 -7544165 0731992 -2807747

6 -8083522 -1983837 -2520435

6 -7678431 -0082139 -3933288

6 -7946346 -1444879 -3798939

1 -8089348 -1601109 -0402714

1 -7348218 1791541 -2930279

S114

1 -8058320 -2072633 -4674034

1 -0755695 4877764 0491125

1 -2321289 1902278 3163404

1 1878095 1962453 2230354

6 -0024282 0610158 3652217

6 1842009 4207870 0683739

9 2387313 5128454 1519288

9 1192834 0585412 4246929

9 -0952442 0531669 4634854

9 -0131966 -0529913 2932220

9 2828090 3352493 0354129

9 1483223 4867942 -0442904

6 -8303489 -3464025 -2344293

6 -7508090 0529880 -5298627

9 -9113868 -3724779 -1295119

9 -8858118 -4025016 -3439531

9 -7138985 -4110611 -2111720

9 -8004034 -0255396 -6275549

9 -8115468 1731221 -5386080

9 -6196400 0740038 -5586996

6 -2757703 -3530273 -4967567

6 -2388092 -3764086 -3646462

6 -2906982 -2964694 -2606038

6 -3808946 -1926101 -2922760

6 -4155987 -1688661 -4247428

6 -3634807 -2488583 -5271649

1 -2353736 -4156004 -5757220

1 -1694713 -4564185 -3411068

1 -4243608 -1317372 -2136986

1 -4833679 -0878919 -4489979

1 -3918290 -2298335 -6302688

6 -2478784 -3261254 -1255644

1 -1859106 -4140793 -1117988

7 -3001477 -2734924 -0153547

6 -2781648 -3231803 1158640

6 -2686053 -4607363 1411510

6 -2684915 -2317591 2216017

6 -2467478 -5062604 2710548

1 -2813015 -5325407 0607619

6 -2467925 -2772023 3512613

1 -2756819 -1257256 2009762

6 -2359002 -4142186 3752598

1 -2398516 -6125334 2911664

1 -2361224 -2061040 4323127

35 -2069010 -4768060 5529140

6 11129765 2652925 -1327485

1 10522311 3530025 -1593021

8 10960222 2300667 0031974

1 10023049 2082696 0160859

6 10769361 1524313 -2300075

1 10882088 1919784 -3320154

8 11636929 0427184 -2065052

1 11471998 -0231520 -2752770

6 9323545 1061536 -2108726

8 8590842 1520158 -1231551

8 8989882 0106370 -2954055

1 8068184 -0244335 -2769066

S115

6 12599877 3046109 -1544192

8 13007587 3426671 -2615738

8 13369320 2945694 -0453877

1 12800883 2602793 0262869

Optimized Cartesian Coordinates of Different Stationary Points obtained at

SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory --------------------------------------------------------------------------

1 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-6076894789

Zero-point correction= 0158461 (HartreeParticle)

Thermal correction to Energy= 0170114

Thermal correction to Enthalpy= 0171058

Thermal correction to Gibbs Free Energy= 0119751

Sum of electronic and zero-point Energies= -607531018

Sum of electronic and thermal Energies= -607519365

Sum of electronic and thermal Enthalpies= -607518421

Sum of electronic and thermal Free Energies= -607569728

Cartesian Coordinates

6 -0500481 0398522 -0025634

6 -1622374 -0552430 0019874

8 -1514461 -1764901 0055753

8 -2812317 0091897 0018189

7 -0849351 1667855 -0069895

7 -1125795 2770759 -0110500

6 0943497 0078310 -0007941

6 1393033 -1251534 -0103374

6 1901021 1105374 0101099

6 2758849 -1533107 -0089560

1 0670901 -2052761 -0182244

6 3261995 0811779 0111077

1 1588291 2142655 0181230

6 3701576 -0510159 0016462

1 3083605 -2567337 -0164227

1 3980199 1622493 0195908

1 4763375 -0737980 0025134

6 -3975008 -0754376 0051024

1 -3989576 -1358859 0961544

1 -4828109 -0075627 0036327

1 -4001095 -1413122 -0820615

--------------------------------------------------------------------------

2 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-515509185

Zero-point correction= 0161127 (HartreeParticle)

Thermal correction to Energy= 0171089

Thermal correction to Enthalpy= 0172034

S116

Thermal correction to Gibbs Free Energy= 0124321

Sum of electronic and zero-point Energies= -515348058

Sum of electronic and thermal Energies= -515338096

Sum of electronic and thermal Enthalpies= -515337151

Sum of electronic and thermal Free Energies= -515384864

Cartesian Coordinates

6 2785718 0020362 -0044737

8 3258884 -0839799 0677405

7 3499042 0987140 -0690328

1 4497887 0860220 -0738267

1 3055598 1533548 -1413053

8 1458533 0172522 -0294713

6 0593441 -0761946 0389081

1 0764554 -1769637 -0002165

1 0860158 -0771794 1451271

6 -0835670 -0332239 0180060

6 -1247569 0964941 0518520

6 -1780313 -1233180 -0322944

6 -2576630 1351021 0353243

1 -0519834 1672882 0905450

6 -3114998 -0850996 -0480703

1 -1470298 -2239269 -0594570

6 -3515445 0442310 -0144634

1 -2882587 2359700 0617059

1 -3837344 -1561827 -0872226

1 -4551970 0742775 -0270052

--------------------------------------------------------------------------

3 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-31275766493

Zero-point correction= 0193118 (HartreeParticle)

Thermal correction to Energy= 0205585

Thermal correction to Enthalpy= 0206529

Thermal correction to Gibbs Free Energy= 0151399

Sum of electronic and zero-point Energies= -3127383531

Sum of electronic and thermal Energies= -3127371065

Sum of electronic and thermal Enthalpies= -3127370121

Sum of electronic and thermal Free Energies= -3127425251

Cartesian Coordinates

6 -5765885 -1147995 -0366222

6 -4379032 -1273975 -0438014

6 -3546659 -0198467 -0088088

6 -4128210 1010309 0336068

6 -5511505 1133599 0406004

6 -6333749 0055526 0055948

1 -6401443 -1985572 -0638591

1 -3933287 -2209559 -0767060

1 -3477293 1836085 0604456

S117

1 -5955052 2069137 0734683

1 -7413938 0155869 0113050

6 -2091197 -0363344 -0171164

1 -1743722 -1353081 -0501418

7 -1270844 0582556 0106922

6 0113666 0351828 0077351

6 0712170 -0840064 0524730

6 0941398 1395452 -0371475

6 2096977 -0994831 0496328

1 0096270 -1637088 0929691

6 2323760 1242629 -0419694

1 0479824 2323253 -0694530

6 2891220 0044202 0014955

1 2551139 -1912219 0853966

1 2952177 2048711 -0781751

35 4794386 -0168647 -0026894

--------------------------------------------------------------------------

[Rh2(OAc)4] --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-11353681402

Zero-point correction= 0211337 (HartreeParticle)

Thermal correction to Energy= 0232395

Thermal correction to Enthalpy= 0233339

Thermal correction to Gibbs Free Energy= 0161258

Sum of electronic and zero-point Energies= -1135156804

Sum of electronic and thermal Energies= -1135135746

Sum of electronic and thermal Enthalpies= -1135134801

Sum of electronic and thermal Free Energies= -1135206882

Cartesian Coordinates

45 0002362 -0003583 1190141

45 0003548 -0002368 -1189636

8 -1437572 1460666 -1131699

6 -1856357 1867612 0000996

8 -1445566 1452189 1133307

6 -2951169 2903960 -0001737

1 -3916528 2397556 -0114752

1 -2959531 3458206 0937942

1 -2828253 3584797 -0846379

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6 1861832 -1872893 0001047

8 1449980 -1458595 1133416

6 2956681 -2909054 -0001801

1 2966656 -3461817 0938710

1 2832121 -3591343 -0845047

1 3921698 -2402625 -0117531

8 1466213 1438510 -1130263

6 1872898 1856428 0002841

8 1457917 1444099 1134792

6 2908598 2951782 0000963

1 3461707 2960974 0941291

S118

1 3590532 2828769 -0842801

1 2401586 3916669 -0113250

8 -1450958 -1453947 1130448

6 -1868060 -1861342 -0002727

8 -1456360 -1445583 -1134589

6 -2961662 -2898952 -0000750

1 -2972135 -3449551 -0942519

1 -2834194 -3583144 0840551

1 -3927513 -2394927 0118155

--------------------------------------------------------------------------

(R)-PPA --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-32225798445

Zero-point correction= 0463833 (HartreeParticle)

Thermal correction to Energy= 0506646

Thermal correction to Enthalpy= 0507591

Thermal correction to Gibbs Free Energy= 0383915

Sum of electronic and zero-point Energies= -3222116012

Sum of electronic and thermal Energies= -3222073198

Sum of electronic and thermal Enthalpies= -3222072254

Sum of electronic and thermal Free Energies= -3222195929

Cartesian Coordinates

6 2198627 3452680 -1404470

6 3141225 2432234 -1129279

6 2808094 1298450 -0413653

6 1473954 1206591 0076958

6 0523969 2201190 -0083122

6 0863290 3340794 -0895534

1 4156053 2551781 -1497019

6 -2714863 2921395 1879895

6 -3488930 1814636 1452463

6 -2957378 0803537 0675990

6 -1599156 0937281 0267495

6 -0825497 2054515 0541008

6 -1359538 3049655 1433142

1 -4521556 1743731 1781817

6 -1144415 5064018 2787068

6 -0592188 4141123 1925859

1 -0535220 5883268 3157699

1 0445536 4238672 1630624

6 -2493097 4952402 3199967

6 -3259079 3899593 2756680

1 -2914817 5691398 3874684

1 -4291178 3791062 3078648

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6 -0074365 4347776 -1255223

1 -0438014 6169849 -2305335

1 -1100631 4264902 -0919451

6 1629101 5547139 -2502843

6 2556474 4579835 -2194226

S119

1 1909019 6401120 -3112351

1 3576950 4654048 -2560221

8 -1057617 -0079177 -0528304

8 1122691 0050236 0780165

15 0102714 -1016516 0106324

8 -0282808 -2065371 1070660

8 0770495 -1514820 -1262203

1 1049141 -2441922 -1192998

6 -3820463 -0330839 0238935

6 -3475038 -1670154 0468429

6 -5040752 -0050940 -0392383

6 -4332212 -2696163 0065659

6 -5891726 -1084146 -0788584

6 -5542752 -2415387 -0567256

6 3819396 0231735 -0183330

6 4649457 -0175663 -1238261

6 4007394 -0352528 1079392

6 5647845 -1128748 -1032615

6 5006436 -1305895 1275543

6 5833806 -1703105 0224185

1 4511304 0250815 -2225392

1 3388160 -0051126 1914888

1 6615898 -2436285 0384758

1 -2547928 -1917546 0974454

1 -5322725 0979093 -0583813

1 -6204510 -3216234 -0872750

6 -7166996 -0741775 -1510889

6 -3906823 -4123908 0289858

9 -3390397 -4306299 1523888

9 -8053951 -1759312 -1493248

9 -7776434 0336281 -0965204

9 -6939285 -0438276 -2810702

9 -4935178 -4989454 0149606

9 -2951193 -4500957 -0592285

6 6496235 -1586099 -2189609

6 5170863 -1952319 2626533

9 6607450 -0634596 -3142370

9 7746257 -1914904 -1796905

9 5974857 -2682193 -2789745

9 6464900 -2245513 2885584

9 4727142 -1160811 3625776

9 4483709 -3115152 2707724

-----------------------------------------------------------------------------

N2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-1095151359

Zero-point correction= 0005606(HartreeParticle)

Thermal correction to Energy= 0007967

Thermal correction to Enthalpy= 0008911

Thermal correction to Gibbs Free Energy= -0012843

Sum of electronic and zero-point Energies= -109509530

Sum of electronic and thermal Energies= -109507169

S120

Sum of electronic and thermal Enthalpies= -109506225

Sum of electronic and thermal Free Energies= -109527978

Cartesian Coordinates

7 0000000 0000000 0552487

7 0000000 0000000 -0552487

-----------------------------------------------------------------------------

4 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-17430592784

Zero-point correction= 0370258 (HartreeParticle)

Thermal correction to Energy= 0405169

Thermal correction to Enthalpy= 0406113

Thermal correction to Gibbs Free Energy= 0300726

Sum of electronic and zero-point Energies= -1742689020

Sum of electronic and thermal Energies= -1742654109

Sum of electronic and thermal Enthalpies= -1742653165

Sum of electronic and thermal Free Energies= -1742758552

Cartesian Coordinates

6 2289891 0934775 1934022

8 1023181 0962573 1788063

45 0184925 0075983 0135811

8 0475267 1803255 -0950769

6 1578004 1973318 -1566966

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6 -2227126 0722575 0944410

6 -2106115 2189631 0686688

8 -1711790 2988314 1514854

8 -2474221 2509151 -0562506

6 -2313485 3897568 -0909977

1 -2635117 3973939 -1948722

1 -2936700 4530021 -0272483

1 -1268338 4194254 -0810112

7 -1907773 0462422 2227506

7 -1603049 0213816 3283215

6 -3227005 -0231185 0359366

6 -4297986 0216634 -0430994

6 -3133524 -1601912 0656525

6 -5239736 -0690278 -0917595

S121

1 -4394673 1267076 -0670489

6 -4087939 -2497672 0179569

1 -2297953 -1969110 1242164

6 -5145809 -2048370 -0612748

1 -6058558 -0324106 -1530594

1 -3996669 -3552539 0422924

1 -5886636 -2748188 -0988324

6 2853621 1667250 3125672

1 2233967 1487184 4007132

1 3883702 1363133 3315305

1 2833301 2743467 2921037

6 -0251457 -2075884 -3580523

1 -0269229 -1325747 -4379545

1 0376363 -2907202 -3905997

1 -1275157 -2412539 -3407719

6 1735281 3262749 -2335882

1 0866547 3419591 -2980796

1 1781126 4099087 -1630470

1 2646601 3248312 -2934439

6 0920376 -3750631 2013063

1 1423867 -4579131 1510508

1 1415782 -3592683 2977735

1 -0126061 -3997566 2197049

--------------------------------------------------------------------------

(4-5)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4091764 cm-1)

Hartree-Fock electronic energy HF=-17430425486

Zero-point correction= 0368013 (HartreeParticle)

Thermal correction to Energy= 0402712

Thermal correction to Enthalpy= 0403656

Thermal correction to Gibbs Free Energy= 0300358

Sum of electronic and zero-point Energies= -1742674536

Sum of electronic and thermal Energies= -1742639837

Sum of electronic and thermal Enthalpies= -1742638893

Sum of electronic and thermal Free Energies= -1742742191

Cartesian Coordinates

6 2096912 0963890 2061139

8 0838648 0915312 1842981

45 0134545 0051480 0112362

8 0421159 1831548 -0899106

6 1547973 2072772 -1448418

8 2561945 1310289 -1440948

45 2456593 -0472496 -0427186

8 2223782 -2228064 0628765

6 1108210 -2487857 1168279

8 0059727 -1755106 1112869

8 -0364652 -0869065 -1671191

6 0549651 -1383090 -2398569

8 1791482 -1399297 -2137502

S122

8 3000691 0491492 1307301

6 -1948686 0521912 0558808

6 -2147212 2012879 0491607

8 -1977081 2802790 1399393

8 -2476916 2354460 -0763765

6 -2479703 3767339 -1040001

1 -2700606 3855852 -2103758

1 -3248199 4273988 -0450246

1 -1503317 4200654 -0815912

7 -1901164 0353117 2314163

7 -1608185 -0095737 3285395

6 -3093974 -0344948 0173832

6 -2885689 -1703065 -0131571

6 -4409623 0164420 0128710

6 -3957565 -2517776 -0491077

1 -1883238 -2105186 -0084978

6 -5476037 -0651155 -0233987

1 -4597641 1203641 0379377

6 -5251009 -1995329 -0546409

1 -3782378 -3562702 -0729527

1 -6481706 -0243025 -0267797

1 -6084067 -2632931 -0828860

6 2527851 1662445 3328147

1 1944470 1291529 4175206

1 3592221 1511001 3510428

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1 -0898763 -2414499 -3612255

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1 1659092 4206363 -1414537

1 2611892 3451428 -2716152

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1 1817426 -4436654 1741734

1 1039894 -3505863 3041966

1 0036037 -4245347 1791218

--------------------------------------------------------------------------

5

--------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-16335570887

Zero-point correction= 0361019 (HartreeParticle)

Thermal correction to Energy= 0393502

Thermal correction to Enthalpy= 0394446

Thermal correction to Gibbs Free Energy= 0295607

Sum of electronic and zero-point Energies= -1633196070

Sum of electronic and thermal Energies= -1633163586

Sum of electronic and thermal Enthalpies= -1633162642

Sum of electronic and thermal Free Energies= -1633261481

S123

Cartesian Coordinates

6 1723786 0978877 2247477

8 0511296 0979907 1844001

45 0006499 0067010 0071676

8 0455255 1813438 -0931734

6 1657679 2046850 -1298869

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45 2388628 -0501147 -0142432

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6 1981260 1673027 3563624

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1 1328071 -2616600 -4034221

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1 1370662 -4448886 1916328

1 0528862 -3469439 3137180

1 -0398108 -4174164 1808673

S124

--------------------------------------------------------------------------

(5-6)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1733880 cm-1)

Hartree-Fock electronic energy HF=-2149069992

Zero-point correction= 0523919 (HartreeParticle)

Thermal correction to Energy= 0566906

Thermal correction to Enthalpy= 0567850

Thermal correction to Gibbs Free Energy= 0443738

Sum of electronic and zero-point Energies= -2148546073

Sum of electronic and thermal Energies= -2148503086

Sum of electronic and thermal Enthalpies= -2148502142

Sum of electronic and thermal Free Energies= -2148626254

Cartesian Coordinates

6 -0698123 0266225 -0549321

6 -1338170 -1027025 -0958484

8 -1756253 -1905260 -0220649

45 1315177 -0035992 -0077914

8 1947862 1347353 -1470839

6 3197099 1571451 -1624279

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7 -1461563 0197488 1564897

6 -2655326 0867370 1769885

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6 -2558721 1535415 -1659393

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6 -3111624 2732290 -2098060

1 -3091517 0608825 -1841559

6 -1210897 3939519 -1204255

1 0297643 2743764 -0247383

S125

6 -2438026 3937235 -1872355

1 -4068058 2729592 -2612237

1 -0693600 4876511 -1020916

1 -2872265 4872598 -2214284

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--------------------------------------------------------------------------

6

--------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-21490884312

Zero-point correction= 0526514 (HartreeParticle)

Thermal correction to Energy= 0569365

Thermal correction to Enthalpy= 0570310

Thermal correction to Gibbs Free Energy= 0446159

Sum of electronic and zero-point Energies= -2148561917

Sum of electronic and thermal Energies= -2148519066

Sum of electronic and thermal Enthalpies= -2148518122

Sum of electronic and thermal Free Energies= -2148642272

Cartesian Coordinates

6 -1016297 0292325 -0122605

S126

6 -1551843 -0942773 -0742823

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1 -1296639 2598893 1363035

6 -1817687 4319789 -1502416

1 -1770424 3461529 -3480062

1 -1767935 4845557 0588863

1 -2018025 5330350 -1846451

6 -4919168 0405836 1665213

1 -4946902 -0010869 2676793

1 -5108048 1480372 1728605

6 -5882677 -0281982 0737180

6 -5601108 -1549393 0208746

6 -7106146 0329621 0443779

6 -6536824 -2191402 -0602027

1 -4644195 -2020045 0413533

6 -8046543 -0321173 -0357198

1 -7325238 1317184 0841740

6 -7763078 -1582429 -0882268

1 -6309036 -3170807 -1013073

1 -8993594 0162802 -0577497

1 -8490900 -2086845 -1511356

S127

6 1644620 -3376849 2724004

1 0935838 -3052207 3491128

1 1170897 -4190134 2164238

1 2557787 -3744103 3193207

6 2504955 -2927392 -3064955

1 1965331 -3831220 -2762066

1 1983228 -2505673 -3928249

1 3525971 -3195129 -3338980

6 3242528 2843460 -2537428

1 3556125 2409278 -3493425

1 2350407 3449026 -2700983

1 4063157 3464651 -2170842

6 2347178 2355714 3345858

1 2178991 3371354 2971218

1 1511521 2105635 4005180

1 3284354 2330812 3902511

--------------------------------------------------------------------------

(6-7)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-11137489 cm-1)

Hartree-Fock electronic energy HF=-21490837804

Zero-point correction= 0522661 (HartreeParticle)

Thermal correction to Energy= 0565138

Thermal correction to Enthalpy= 0566082

Thermal correction to Gibbs Free Energy= 0441341

Sum of electronic and zero-point Energies= -2148561119

Sum of electronic and thermal Energies= -2148518643

Sum of electronic and thermal Enthalpies= -2148517698

Sum of electronic and thermal Free Energies= -2148642439

Cartesian Coordinates

6 -0343880 1619499 -0632070

6 0225825 2092355 -1884767

8 -0147280 1502515 -2943671

45 1223478 -0034128 -0084666

8 2893557 0851119 -0905709

6 4018798 0254637 -0819756

8 4232727 -0867308 -0264756

45 2654968 -1891194 0567394

8 0974935 -2801277 1359761

6 -0150797 -2232925 1267314

8 -0365661 -1087291 0730308

8 0855962 -1057894 -1842655

6 1444195 -2172219 -2054556

8 2249029 -2751755 -1264316

8 1690557 0825902 1729447

6 2454040 0208930 2541043

8 2982063 -0933227 2353189

8 1124366 3054009 -1899393

6 1770961 3323206 -3162699

S128

1 2468504 4134779 -2957955

1 1036212 3632110 -3909204

1 2307032 2437571 -3506980

7 -1463308 0744678 -1117419

6 -2792740 1315491 -1183792

8 -3011636 2443298 -1545911

8 -3684503 0384694 -0846350

1 -0993673 0779843 -2260913

1 -1462030 -0177118 -0668483

6 -0619047 2453853 0565089

6 0003618 3696168 0789305

6 -1511860 1982233 1547852

6 -0269269 4433743 1940321

1 0704604 4086821 0063648

6 -1786188 2727365 2693085

1 -1978237 1009382 1431811

6 -1167230 3961117 2898896

1 0224534 5391408 2083651

1 -2482020 2334939 3430112

1 -1378568 4542597 3791747

6 -1345614 -2932737 1867611

1 -1180781 -4010745 1900396

1 -2252264 -2702429 1304187

1 -1485011 -2573720 2893850

6 2788274 0915766 3833716

1 2024584 1655688 4077632

1 3747477 1432834 3715052

1 2895326 0192931 4645334

6 1137323 -2849423 -3369951

1 0068646 -3081551 -3420429

1 1714731 -3767970 -3478317

1 1362378 -2168648 -4196224

6 5196499 0942998 -1469389

1 6136002 0555351 -1072962

1 5137087 2022844 -1316383

1 5168750 0752643 -2548469

6 -5090243 0799721 -0943368

1 -5300671 1016366 -1993859

1 -5206044 1721343 -0368872

6 -5945257 -0313266 -0410694

6 -6416500 -1318797 -1264558

6 -6273967 -0362969 0950452

6 -7204544 -2356915 -0766920

1 -6167937 -1284634 -2322375

6 -7061742 -1400168 1449909

1 -5914509 0416621 1617421

6 -7528005 -2398426 0591228

1 -7568838 -3129439 -1437931

1 -7315488 -1426979 2505685

1 -8145540 -3203766 0978656

--------------------------------------------------------------------------

S129

(6-9)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1(-429039 cm-1)

Hartree-Fock electronic energy HF=-2149047189

Zero-point correction= 0525293 (HartreeParticle)

Thermal correction to Energy= 0567831

Thermal correction to Enthalpy= 0568775

Thermal correction to Gibbs Free Energy= 0444648

Sum of electronic and zero-point Energies= -2148521896

Sum of electronic and thermal Energies= -2148479358

Sum of electronic and thermal Enthalpies= -2148478414

Sum of electronic and thermal Free Energies= -2148602541

Cartesian Coordinates

7 2456318 0861501 1383715

6 2809063 -0105219 0279714

8 4126315 -0248443 0299216

6 1275865 1744518 1217362

6 0451288 1761860 2383970

8 0821948 0734661 3272761

6 0013563 0614097 4447356

8 1997102 -0625938 -0420598

8 -0458067 2530677 2670199

8 -2403611 1647114 -0219703

6 -3576532 1638950 -0710659

8 -4229486 0600333 -1060253

45 -3352285 -1234925 -0812955

8 -2395957 -3029741 -0531916

6 -1229806 -3024985 -0018213

8 -0578579 -1993750 0342611

45 -1423622 -0133256 0077606

8 -2276129 -0318772 1946765

6 -3417744 -0871734 2053005

8 -4106211 -1346715 1092598

8 -0708772 -0016723 -1846405

6 -1401860 -0490836 -2800050

8 -2527834 -1078380 -2681808

1 2219114 0307695 2231103

1 0443347 -0209728 5021111

1 -1019089 0387001 4176046

1 0042625 1534347 5037608

6 1419925 2825844 0257069

6 0410689 3810485 0103987

6 2567638 2953539 -0561023

6 0556096 4848204 -0808590

1 -0477486 3738112 0717177

6 2700278 3999300 -1476194

1 3386244 2241507 -0494292

6 1698491 4957833 -1610623

1 -0237972 5586032 -0896186

S130

1 3600168 4059361 -2083591

1 1801009 5770707 -2323606

1 3320166 1380358 1603182

6 4678505 -1177085 -0711156

1 4155471 -2129045 -0600388

1 4447468 -0756745 -1692721

6 6152712 -1301631 -0471028

6 6650877 -2315365 0357864

6 7046299 -0399766 -1063849

6 8021631 -2426408 0591115

1 5962987 -3021161 0816688

6 8417050 -0509185 -0830477

1 6666658 0386740 -1711038

6 8905739 -1522813 -0002721

1 8399318 -3218261 1231311

1 9103085 0191773 -1296820

1 9973561 -1610712 0175870

6 -3999703 -0977472 3442170

1 -3357530 -1614172 4059251

1 -4027188 0013010 3905213

1 -5005022 -1398755 3410761

6 -0546751 -4361823 0145847

1 0144632 -4511690 -0691080

1 0035351 -4380843 1069925

1 -1278204 -5171242 0142647

6 -4266201 2972258 -0859510

1 -4734092 3236001 0095827

1 -3538551 3748878 -1102736

1 -5043281 2922476 -1623962

6 -0861243 -0313668 -4197490

1 -1175258 0666516 -4573998

1 0230079 -0337040 -4189208

1 -1257000 -1081470 -4864389

--------------------------------------------------------------------------

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8506821 cm-1)

Hartree-Fock electronic energy HF=-53716994532

Zero-point correction= 0986962(HartreeParticle)

Thermal correction to Energy= 1073071

Thermal correction to Enthalpy= 1074016

Thermal correction to Gibbs Free Energy= 0853764

Sum of electronic and zero-point Energies= -5370712491

Sum of electronic and thermal Energies= -5370626382

Sum of electronic and thermal Enthalpies= -5370625438

Sum of electronic and thermal Free Energies= -5370845689

Cartesian Coordinates

6 0470461 -1977787 -0347376

6 0911142 -2508993 0903067

8 1105729 -1795553 1973424

S131

8 1204680 -3784427 0995406

6 1795512 -4280529 2223437

1 2086462 -5305666 1997914

1 1051583 -4264485 3021910

1 2662177 -3684696 2509527

7 -0507883 -0924903 -0187458

6 -1688949 -1021296 0487226

8 -2509211 -0094004 0507268

8 -1812103 -2174283 1149950

1 -0446644 -0103120 -0775892

6 0293193 -2892671 -1527575

6 1358256 -3695014 -1974501

6 -0905728 -2919574 -2256388

6 1220496 -4515533 -3091622

1 2305612 -3678330 -1445752

6 -1040529 -3737331 -3380317

1 -1740680 -2297825 -1952898

6 0017671 -4542256 -3801931

1 2062412 -5121923 -3411767

1 -1979798 -3740299 -3926994

1 -0088272 -5175311 -4678393

6 -2974676 -2345566 2021201

1 -3753511 -2818889 1422150

1 -3324864 -1360431 2328669

6 -2566467 -3195979 3192905

6 -1997051 -2607584 4330842

6 -2741691 -4585346 3162101

6 -1610940 -3393051 5417295

1 -1860283 -1529626 4363990

6 -2357354 -5373933 4248126

1 -3184321 -5048904 2283966

6 -1791111 -4778472 5377538

1 -1175499 -2925044 6295703

1 -2503410 -6449988 4214625

1 -1496699 -5390154 6225910

1 1280462 -0802823 1774385

45 -6871811 0151971 -1252402

8 -6007998 0627215 -3051757

6 -4736321 0652268 -3132440

8 -3927427 0419767 -2177877

45 -4672306 0016474 -0308374

8 -5553112 -0394018 1510021

6 -6823334 -0470620 1576904

8 -7628739 -0320033 0603634

8 -6719868 -1846683 -1718024

6 -5672703 -2483839 -1384224

8 -4662165 -1989687 -0781645

8 -6913891 2142435 -0753900

6 -5886723 2656311 -0208014

8 -4818040 2031995 0099807

6 -7428721 -0730128 2935118

1 -7732445 0227282 3373623

1 -6703266 -1200927 3600173

1 -8320973 -1352556 2839835

S132

6 -5917154 4138868 0073154

1 -5356709 4367659 0981502

1 -6945569 4493084 0159186

1 -5439437 4663991 -0762196

6 -5633350 -3960357 -1695348

1 -6140064 -4505302 -0890427

1 -4603355 -4315190 -1758646

1 -6165916 -4166992 -2625932

6 -4140919 0966910 -4483326

1 -4637549 1841138 -4912574

1 -4318238 0123635 -5159416

1 -3069284 1145999 -4400381

6 7313934 1699073 -2052524

6 7140116 0337989 -1700389

6 6178211 -0066624 -0796035

6 5370467 0942288 -0197181

6 5534656 2296850 -0441439

6 6497817 2700428 -1431213

1 7784782 -0404378 -2162255

6 4304179 5272685 1694951

6 2907541 5129193 1498843

6 2377662 4086288 0766357

6 3291900 3161510 0186331

6 4668465 3284315 0270221

6 5207131 4339303 1086285

1 2240296 5861689 1944232

6 7066073 5494450 2158114

6 6596249 4475408 1358526

1 8130753 5572595 2358138

1 7291653 3757597 0940377

6 6176007 6435142 2727807

6 4823922 6321670 2501816

1 6561750 7236199 3351334

1 4127276 7026753 2947330

6 7580189 4385622 -2820380

6 6650788 4047836 -1860978

1 7672561 5420767 -3135999

1 6017732 4816846 -1435354

6 8409735 3399251 -3404158

6 8273957 2083216 -3028534

1 9140996 3682630 -4155247

1 8890696 1311481 -3481261

8 2759249 2070205 -0509241

8 4374897 0531936 0691468

15 2811608 0626570 0236214

8 1950065 0526520 1460459

8 2526896 -0392865 -0894768

1 1688944 -1143110 -0661098

6 0910081 3917318 0601570

6 0059839 3978115 1716055

6 0346979 3696524 -0660736

6 -1314003 3795275 1566732

6 -1029817 3511531 -0799428

6 -1871295 3543442 0310082

S133

6 5999473 -1509138 -0480136

6 5903171 -2444096 -1524018

6 5944457 -1970974 0840904

6 5763224 -3802157 -1247278

6 5803487 -3335691 1108294

6 5713567 -4260494 0071406

1 5914606 -2102667 -2552566

1 6009129 -1267632 1663173

1 5598429 -5316851 0284938

1 0477903 4142162 2702496

1 0981631 3669630 -1538924

1 -2931454 3344306 0203099

6 -1574792 3233376 -2173971

6 -2225064 3831494 2764973

9 -1593210 4271123 3875926

9 -2915178 3359654 -2238798

9 -1047939 4073743 -3097531

9 -1264461 1977289 -2585729

9 -3281822 4658340 2558527

9 -2739343 2616764 3055756

6 5610231 -4808051 -2355846

6 5773681 -3796569 2540674

9 6507956 -5813005 -2242757

9 4382675 -5388733 -2323546

9 5762793 -4263592 -3578134

9 6993791 -3738262 3117625

9 4953734 -3020955 3292897

9 5334743 -5069092 2658719

--------------------------------------------------------------------------

re-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -6232212 cm(-1)

Hartree-Fock electronic energy HF=-53716892615

Zero-point correction= 0987885 (HartreeParticle)

Thermal correction to Energy= 1074095

Thermal correction to Enthalpy= 1075039

Thermal correction to Gibbs Free Energy= 0854031

Sum of electronic and zero-point Energies= -5370701377

Sum of electronic and thermal Energies= -5370615166

Sum of electronic and thermal Enthalpies= -5370614222

Sum of electronic and thermal Free Energies= -5370835231

Cartesian Coordinates

6 -0356089 0304030 1469178

6 -0823426 -0964886 1018445

8 -0575387 -1448047 -0169430

8 -1506080 -1734682 1827772

6 -2010692 -3000364 1343796

1 -2339373 -3532705 2234988

1 -2850159 -2809257 0674295

1 -1235088 -3559760 0823841

7 -0391562 1282225 0411835

6 -1528035 1615629 -0268014

S134

8 -2602920 1038980 -0124646

8 -1272625 2623089 -1118907

1 0379887 1927361 0310922

6 -0678106 0767322 2859397

6 -0401230 -0056690 3966688

6 -1178384 2055733 3103068

6 -0650398 0381673 5264824

1 0009278 -1049569 3809476

6 -1419068 2495730 4406212

1 -1372916 2726647 2273689

6 -1161638 1661990 5493976

1 -0432315 -0276078 6102084

1 -1809790 3497080 4565956

1 -1348695 2005344 6507559

6 -2393199 3302561 -1760232

1 -2046022 3487856 -2779293

1 -3251696 2632635 -1793884

6 -2697498 4594163 -1043418

6 -1947107 5745954 -1317793

6 -3711075 4653143 -0076828

6 -2202848 6937813 -0639953

1 -1158153 5705655 -2064892

6 -3967195 5847455 0600890

1 -4298184 3765091 0141490

6 -3216192 6990675 0320463

1 -1615680 7824587 -0862092

1 -4755782 5884588 1347672

1 -3418233 7919118 0847607

45 -6938655 -0757369 -0793619

8 -6713166 -1661274 1037000

6 -5628423 -1482074 1679753

8 -4635610 -0790418 1284053

45 -4746112 0170631 -0525449

8 -4991220 1083164 -2359655

6 -6078303 0901985 -3001122

8 -7058857 0192142 -2611062

8 -6085452 -2378774 -1715615

6 -4822230 -2400193 -1873241

8 -4007843 -1506447 -1469357

8 -7701332 0909635 0133749

6 -6898190 1813918 0526523

8 -5629926 1786982 0397258

6 -6213555 1611354 -4326426

1 -6413376 2673280 -4145246

1 -5278015 1540123 -4886372

1 -7035346 1191699 -4907707

6 -7490189 3037390 1182371

1 -6915081 3299522 2073955

1 -7428903 3881110 0486121

1 -8535341 2868524 1443984

6 -4240435 -3568485 -2631348

1 -4066660 -3261668 -3669179

1 -3278584 -3867067 -2209845

1 -4934041 -4410614 -2630344

S135

6 -5510090 -2163801 3021530

1 -4614390 -1833641 3548029

1 -6397689 -1948007 3622614

1 -5472931 -3248540 2874754

1 1182188 0138852 1480037

6 5833112 -3764341 -2349914

6 4673947 -4352507 -1785574

6 3932246 -3717469 -0808460

6 4393721 -2444796 -0364201

6 5575307 -1865860 -0787966

6 6301010 -2502622 -1855591

1 4370065 -5335292 -2134384

6 7834054 0715424 0954880

6 7028058 1868850 0799708

6 5746929 1806008 0287858

6 5259223 0531843 -0127307

6 6054636 -0604898 -0147509

6 7350168 -0545163 0478684

1 7421916 2827735 1124044

6 9387077 -1593793 1310563

6 8161891 -1694443 0688019

1 9981944 -2488386 1470169

1 7802861 -2665321 0368773

6 9873879 -0341255 1753161

6 9109165 0788650 1579391

1 10843301 -0278213 2238412

1 9461524 1755651 1928175

6 8090379 -2562328 -3507974

6 7439138 -1920134 -2477096

1 8951787 -2092395 -3973612

1 7788513 -0950085 -2144840

6 7645899 -3822940 -3971204

6 6538444 -4408277 -3402948

1 8173109 -4318822 -4780749

1 6175718 -5368927 -3758737

8 3959381 0480417 -0631883

8 3620615 -1752137 0569572

15 2801602 -0448605 0031597

8 2299435 0200651 1354479

8 1762966 -0727290 -1008403

1 0235894 -1019348 -0593645

6 4981727 3071065 0093902

6 3715233 3292772 0655986

6 5581429 4102358 -0641349

6 3079759 4522822 0481516

6 4933173 5326964 -0816249

6 3678715 5546513 -0255932

6 2727267 -4364876 -0227942

6 1808537 -5025505 -1058394

6 2500600 -4367199 1156837

6 0709548 -5687695 -0513094

6 1395755 -5027972 1692934

6 0498232 -5702935 0866576

1 1943850 -5005913 -2133443

S136

1 3190451 -3861798 1820619

1 -0353152 -6225487 1288790

1 3237025 2514681 1239876

1 6557205 3942938 -1087596

1 3174874 6496580 -0389068

6 5578902 6386087 -1669042

6 1759102 4803198 1146034

9 1911661 5511926 2286425

9 5068402 7612664 -1428829

9 6913245 6453945 -1459017

9 5407251 6137496 -2988360

9 0937044 5517884 0348416

9 1107655 3662121 1481061

6 -0319989 -6337118 -1397700

6 1111855 -4937506 3168235

9 0059186 -6384715 -2689432

9 -0590981 -7602007 -1005169

9 -1497849 -5661620 -1348499

9 0526276 -6058654 3641109

9 2225827 -4719607 3894608

9 0259235 -3912619 3438066

--------------------------------------------------------------------------

Type II TS re-re-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -2278406 cm(-1)

Hartree-Fock electronic energy HF=-84992912277

Zero-point correction= 1184293 (HartreeParticle)

Thermal correction to Energy= 1284429

Thermal correction to Enthalpy= 1285374

Thermal correction to Gibbs Free Energy= 1034362

Sum of electronic and zero-point Energies= -8498106934

Sum of electronic and thermal Energies= -8498006798

Sum of electronic and thermal Enthalpies= -8498005854

Sum of electronic and thermal Free Energies= -8498256866

Cartesian Coordinates

1 -0447164 0531769 0306269

6 -7180094 -0682673 -2554716

6 -6776499 -1713617 -1671282

6 -5466830 -1851978 -1252683

6 -4513587 -0912859 -1747906

6 -4817248 0021764 -2723380

6 -6192090 0196933 -3105588

1 -7522237 -2428107 -1335314

6 -2389129 1547718 -5295308

6 -1662799 2410685 -4438188

6 -1895534 2458618 -3078342

6 -2900841 1601394 -2545684

6 -3718401 0818450 -3343243

6 -3441839 0741163 -4753228

1 -0910723 3063870 -4871693

6 -3812448 -0195008 -6972918

6 -4130956 -0138691 -5633442

S137

1 -4347444 -0881294 -7623010

1 -4907022 -0784130 -5240596

6 -2791814 0624647 -7509508

6 -2094760 1476151 -6684165

1 -2555404 0571735 -8568109

1 -1299200 2102414 -7079012

6 -7959047 1373339 -4301033

6 -6626664 1231523 -3978666

1 -8269005 2177547 -4962028

1 -5898874 1925606 -4382008

6 -8928878 0486678 -3776056

6 -8544207 -0519573 -2920478

1 -9974266 0608165 -4043984

1 -9279626 -1201501 -2501702

8 -3084168 1572311 -1165110

8 -3209560 -0985278 -1268663

15 -2630874 0228334 -0332749

8 -1112197 0006865 -0451124

8 -3251712 0317928 1026915

1 -2411784 0630134 2626971

6 -1160381 3450584 -2246995

6 0237207 3507910 -2270207

6 -1866041 4422443 -1518737

6 0914195 4529189 -1594126

6 -1183805 5440905 -0858596

6 0212366 5505798 -0894140

6 -5076941 -3007011 -0403507

6 -5904555 -3437110 0644739

6 -3924870 -3754035 -0694485

6 -5602941 -4598115 1356689

6 -3628110 -4910061 0026010

6 -4466436 -5348581 1050530

1 -6786079 -2863227 0906464

1 -3269140 -3446402 -1498874

1 0797349 2744555 -2799954

1 -2949194 4395052 -1492633

1 0739627 6299327 -0377762

6 -1934957 6535023 -0150095

6 2417891 4574957 -1660495

9 2968488 3364084 -1431396

9 -1387871 6818527 1053032

9 -1927822 7686794 -0860031

9 -3233536 6213952 0062995

9 2854460 4974308 -2881887

9 2946034 5430472 -0754144

6 -6456671 -5021860 2521102

6 -2352061 -5656034 -0259322

9 -6638655 -6360900 2549181

9 -5878775 -4685740 3701812

9 -7676917 -4447038 2501941

9 -2473130 -6979521 -0017702

9 -1961331 -5516271 -1549744

9 -1334171 -5205326 0507229

6 -0736935 -3398293 5289547

S138

6 -0497397 -2045311 5073870

6 -1263309 -1319912 4132201

6 -2265920 -1995717 3400682

6 -2501966 -3346714 3633838

6 -1743909 -4050896 4575303

1 -0144001 -3938845 6020719

1 0270056 -1534233 5644679

1 -2868363 -1467238 2668304

1 -3297658 -3849830 3096914

1 -1942223 -5103710 4752851

6 -1015754 0102618 4030413

1 -0310845 0523134 4736000

7 -1809780 0962769 3397806

6 -1881709 2352898 3649246

6 -1331190 2938306 4799489

6 -2591842 3151179 2739948

6 -1478356 4303708 5027631

1 -0809831 2343845 5540937

6 -2747949 4514830 2973291

1 -3024638 2697247 1854640

6 -2188158 5084280 4116510

1 -1056433 4749233 5921288

1 -3295582 5123580 2265522

35 -2405911 6952517 4451126

6 1243621 -0255669 2561711

6 0980177 1036791 2039360

8 0205629 1310955 1073780

8 1569763 2073542 2665728

6 1391225 3376864 2089337

1 1897757 4062498 2770459

1 1851679 3421079 1101455

1 0334536 3638293 2012681

7 0774453 -1334988 1756085

6 1317766 -1716317 0564292

8 2056604 -1022115 -0129777

8 0881321 -2952087 0247702

1 0176476 -2032367 2186573

6 2188692 -0596780 3636234

6 2629868 0314536 4629508

6 2637207 -1933786 3762901

6 3469561 -0090426 5663680

1 2318688 1348642 4581357

6 3477562 -2331351 4802216

1 2335588 -2670748 3028415

6 3903117 -1415953 5764657

1 3788626 0642005 6401184

1 3800031 -3368164 4853502

1 4557162 -1724893 6574982

6 1316892 -3559863 -0998463

1 0409010 -3747041 -1576937

1 1950403 -2852050 -1534423

6 2051535 -4847812 -0712486

6 1489045 -6081937 -1056919

6 3313062 -4822570 -0096794

S139

6 2172789 -7273289 -0800298

1 0511458 -6111299 -1528178

6 3991141 -6012804 0167582

1 3767242 -3870730 0163135

6 3423951 -7241596 -0184276

1 1723964 -8223431 -1077012

1 4967985 -5982771 0643235

1 3956876 -8166552 0018888

45 6482580 -0132573 -1473623

8 6427488 1562787 -0319764

6 5360491 1824568 0326256

8 4299288 1123840 0325826

45 4212910 -0565816 -0840871

8 4263966 -2222580 -2067202

6 5348269 -2511319 -2672425

8 6432947 -1851007 -2603964

8 5775365 0931400 -3077533

6 4515959 1046180 -3231600

8 3623718 0554649 -2469144

8 7085102 -1217271 0165156

6 6200606 -1752157 0906297

8 4940385 -1688712 0723881

6 5332311 -3748371 -3537168

1 5105044 -4620972 -2917255

1 4537289 -3663499 -4284384

1 6292332 -3888781 -4034911

6 6678479 -2500182 2126740

1 6570728 -1850542 3002246

1 6061848 -3385376 2296765

1 7727612 -2780517 2022071

6 4040727 1860123 -4411610

1 4794913 1866927 -5200367

1 3097758 1461569 -4792008

1 3869836 2891339 -4085314

6 5341741 3092564 1145727

1 4774286 2934401 2065180

1 6357518 3417344 1376608

1 4843663 3878699 0568591

1 -4242589 -6258254 1596301

--------------------------------------------------------------------------

Type II TS si-si-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -241615 cm(-1)

Hartree-Fock electronic energy HF=-8499284276

Zero-point correction= 1185403 (HartreeParticle)

Thermal correction to Energy= 1285613

Thermal correction to Enthalpy= 1286557

Thermal correction to Gibbs Free Energy= 1035427

Sum of electronic and zero-point Energies= -8498098873

Sum of electronic and thermal Energies= -8497998663

Sum of electronic and thermal Enthalpies= -8497997719

Sum of electronic and thermal Free Energies= -8498248849

Cartesian Coordinates

S140

6 1205654 -2294634 1078943

6 0462168 -1692081 0008921

8 0094769 -0490915 0022157

8 0154042 -2511121 -1015967

6 -0409179 -1924924 -2198727

1 -0391732 -2716847 -2948649

1 0196490 -1080317 -2536552

1 -1439368 -1601053 -2036906

7 1914533 -1354480 1879852

6 2945665 -0593393 1435117

8 3279596 -0476439 0253675

8 3530814 0038427 2472406

1 1755350 -1327774 2881257

6 1680858 -3689801 1136738

6 1022256 -4771588 0501909

6 2802179 -4012644 1936740

6 1472401 -6081221 0648890

1 0154153 -4581693 -0114809

6 3245826 -5326837 2081684

1 3342847 -3219902 2440630

6 2588194 -6375315 1438559

1 0940649 -6882010 0140800

1 4118244 -5526153 2698773

1 2933437 -7399146 1549771

6 4624190 0941320 2177607

1 4368254 1531038 1294284

1 5512323 0352820 1937448

6 4851210 1820877 3380898

6 3773990 2429103 4040747

6 6152533 2088069 3819965

6 3996730 3294430 5111978

1 2759935 2216453 3719449

6 6377454 2957529 4890274

1 6994393 1614423 3320951

6 5300368 3563499 5538454

1 3150750 3764204 5605161

1 7393864 3155924 5219257

1 5474026 4238740 6371728

1 -1002664 0183153 -0547004

6 -7567109 3621901 -0395010

6 -7664062 2236555 -0118633

6 -6576170 1392715 -0216543

6 -5345894 1940889 -0679313

6 -5208831 3268280 -1055179

6 -6319409 4161263 -0846314

1 -8613759 1837422 0225966

6 -2594241 5032836 -3268854

6 -1482643 4961515 -2394477

6 -1523863 4259339 -1204522

6 -2753610 3621334 -0869507

6 -3917320 3773990 -1604981

6 -3837390 4437680 -2878817

1 -0573584 5486208 -2672625

S141

6 -4793620 5128062 -5010577

6 -4924570 4495189 -3793434

1 -5634182 5148500 -5698128

1 -5862497 4018403 -3535476

6 -3574690 5745769 -5377565

6 -2498294 5696425 -4522639

1 -3489872 6247187 -6337048

1 -1551562 6153907 -4797136

6 -7321135 6383874 -0817830

6 -6230898 5569378 -1032304

1 -7224262 7456518 -0958226

1 -5287950 6008998 -1332765

6 -8561951 5841253 -0408339

6 -8677650 4487258 -0197319

1 -9413209 6496172 -0248340

1 -9617457 4056926 0138236

8 -2788808 2823686 0280247

8 -4266681 1072251 -0844520

15 -2921942 1212704 0068098

8 -1832029 0724613 -0930553

8 -3010335 0533879 1393524

1 -2405291 -1292761 1658065

6 -0339097 4245130 -0306791

6 0952828 4165666 -0846200

6 -0472279 4408801 1081478

6 2076028 4273327 -0025591

6 0655560 4501500 1895669

6 1939862 4445772 1351140

6 -6746167 -0042063 0156775

6 -6115096 -0581191 1287552

6 -7631550 -0845428 -0570845

6 -6387842 -1890745 1684076

6 -7882798 -2162828 -0176985

6 -7269567 -2692128 0955945

1 -5414978 0019737 1856086

1 -8125395 -0440700 -1448121

1 -7469441 -3711792 1263425

1 1084749 4007650 -1910525

1 -1455892 4483482 1526799

1 2813257 4525932 1987812

6 0488493 4634267 3385465

6 3446767 4291448 -0648485

9 4389844 3796393 0186369

9 1457945 5395538 3938996

9 -0698212 5180714 3721727

9 0548243 3425676 4009176

9 3496759 3580792 -1793103

9 3832057 5554939 -0956032

6 -5771419 -2438887 2943689

6 -8767565 -3029648 -1032392

9 -4614965 -1815017 3258944

9 -6596252 -2295108 4007790

9 -5501761 -3759807 2838092

9 -9814599 -2336986 -1535869

S142

9 -8090256 -3533313 -2091104

9 -9268360 -4079324 -0347655

6 -0989491 -2548350 2438960

7 -2048454 -2255437 1675275

6 -2710625 -3174314 0824749

6 -3428183 -2686188 -0276421

6 -2704867 -4554299 1080030

6 -4104866 -3559399 -1125296

1 -3460560 -1623103 -0478613

6 -3369470 -5430211 0226579

1 -2204171 -4957070 1952759

6 -4062597 -4929074 -0874801

1 -4660450 -3170153 -1970651

1 -3360002 -6494423 0432443

35 -4979128 -6133143 -2041882

1 -0662478 -3579389 2421641

6 -0553871 -1737092 3561019

6 0294690 -2346787 4512682

6 -0914482 -0384232 3737572

6 0750549 -1631307 5617187

1 0584555 -3385307 4380975

6 -0447024 0322856 4841113

1 -1550193 0118401 3016898

6 0380565 -0294322 5784713

1 1394648 -2116042 6344506

1 -0717459 1367357 4956335

1 0740741 0266271 6642043

45 5121460 -0816461 -1094834

8 5951208 1039050 -0736379

6 7031229 1364102 -1326320

8 7687987 0630649 -2133607

45 6975210 -1247957 -2556586

8 6179740 -3106024 -2925017

6 5087099 -3426615 -2352236

8 4425124 -2694699 -1550632

8 4106657 -0059515 -2714221

6 4684112 -0041280 -3847921

8 5860879 -0461037 -4093958

8 6251352 -1599658 0446865

6 7423560 -2032272 0194437

8 7995395 -2012588 -0941150

6 4519125 -4787031 -2676922

1 4092379 -4762867 -3685830

1 3739297 -5060519 -1965961

1 5315883 -5535174 -2674235

6 8188246 -2655490 1337807

1 7986098 -3732729 1349321

1 7865588 -2237682 2293142

1 9261989 -2513484 1201818

6 3890382 0495468 -5015312

1 4554087 0966243 -5743195

1 3135924 1205535 -4672497

1 3380388 -0338327 -5511334

6 7598726 2729295 -1019198

S143

1 8398008 2625945 -0276284

1 6825215 3382671 -0614921

1 8036524 3166853 -1919239

--------------------------------------------------------------------------

Type II TS re-si-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1

The smallest frequency is -3683634 cm(-1)

Hartree-Fock electronic energy HF=-84992856403

Zero-point correction= 1183991 (HartreeParticle)

Thermal correction to Energy= 1284281

Thermal correction to Enthalpy= 1285225

Thermal correction to Gibbs Free Energy= 1033659

Sum of electronic and zero-point Energies= -8498101650

Sum of electronic and thermal Energies= -8498001359

Sum of electronic and thermal Enthalpies= -8498000415

Sum of electronic and thermal Free Energies= -8498251981

Cartesian Coordinates

6 -1812336 -1117548 2779621

6 -0669249 -1473324 2004839

8 -0214340 -0697987 1109603

8 -0096092 -2650850 2286176

6 0926687 -3152916 1410093

1 0569225 -3170167 0378911

1 1834805 -2554279 1485652

1 1122172 -4165585 1759525

7 -2528433 -0005596 2240579

6 -3214731 -0058493 1066345

8 -3285594 -1051580 0345681

8 -3827067 1121286 0843782

1 -2620441 0859910 2752502

6 -2541405 -1967321 3735253

6 -3822728 -1552063 4177268

6 -2038198 -3168399 4295531

6 -4549063 -2281145 5114123

1 -4261775 -0651853 3762267

6 -2775289 -3894320 5230433

1 -1072957 -3540104 3987156

6 -4032167 -3460715 5654369

1 -5531295 -1926801 5416198

1 -2356654 -4815666 5628057

1 -4600210 -4032899 6382198

6 -4805518 1195449 -0234092

1 -4724760 2222042 -0595515

1 -4514387 0516474 -1032846

6 -6195954 0908673 0277648

6 -7014779 1951381 0731687

6 -6684672 -0406307 0314657

6 -8298272 1691561 1214324

1 -6643752 2973309 0702457

6 -7967142 -0666550 0800770

1 -6059471 -1221648 -0038209

S144

6 -8776531 0379821 1249783

1 -8924381 2510429 1558188

1 -8336074 -1688316 0824900

1 -9776558 0174466 1622179

1 0896923 -0653886 0558282

45 -2752270 -3417760 -3723340

8 -1866122 -4925790 -2645262

6 -1699424 -4767024 -1392303

8 -2028868 -3736493 -0721892

45 -2956472 -2168950 -1686084

8 -3860910 -0680861 -2785410

6 -3996061 -0826022 -4044317

8 -3639632 -1847144 -4712265

8 -0928379 -2535612 -4028224

6 -0518168 -1681660 -3174453

8 -1123671 -1345824 -2107598

8 -4596306 -4242785 -3330938

6 -5209644 -3903007 -2269011

8 -4786319 -3076278 -1397423

6 -4660574 0304963 -4791156

1 -4298593 1263959 -4414810

1 -4475273 0222432 -5862977

1 -5741261 0262550 -4614259

6 -6564314 -4520559 -2015287

1 -7331043 -3739843 -2058377

1 -6787692 -5289023 -2755965

1 -6591222 -4950601 -1010140

6 0785821 -0982506 -3470123

1 1299238 -0726815 -2541525

1 1419954 -1604426 -4104817

1 0565500 -0055087 -4011174

6 -1030024 -5894558 -0641764

1 -1256432 -5832771 0423773

1 -1355814 -6857189 -1042371

1 0055402 -5828644 -0775137

1 0848461 1444542 2876082

6 1490767 -2379691 6157380

6 0514485 -1524777 5654397

6 0841267 -0558782 4678676

6 2177840 -0460660 4234740

6 3146464 -1311068 4753544

6 2809022 -2276417 5708757

1 1224022 -3117073 6908443

1 -0504260 -1592496 6019290

1 2469554 0292257 3509623

1 4174823 -1205567 4429037

1 3577008 -2933858 6103982

6 -0196940 0362344 4260226

1 -1106537 0365306 4844723

7 0035163 1438693 3506436

6 -0748210 2614810 3472703

6 -1838992 2829018 4331457

6 -0361754 3627447 2582765

6 -2548054 4026344 4275088

S145

1 -2141957 2089686 5064146

6 -1059286 4830901 2541123

1 0492894 3467159 1933674

6 -2155711 5020242 3380748

1 -3391584 4183318 4937455

1 -0748719 5614849 1862399

35 -3130068 6662665 3312981

6 6194517 -0734531 -3090087

6 5996134 -1615713 -2000339

6 5368064 -1214492 -0838936

6 4929059 0137354 -0746606

6 5163365 1069119 -1745221

6 5767174 0627892 -2977432

1 6346970 -2640229 -2087878

6 5079183 4913083 -1757535

6 3677039 5096658 -1699988

6 2795543 4049158 -1493672

6 3363128 2742170 -1364340

6 4706660 2481107 -1587502

6 5614958 3586793 -1710397

1 3292737 6101654 -1842346

6 7858271 4521664 -1862789

6 7026770 3427917 -1758252

1 8934581 4378180 -1884615

1 7450129 2432452 -1692946

6 7324925 5830613 -1936839

6 5963304 6019591 -1885607

1 7993042 6682052 -2025602

1 5541454 7020108 -1930463

6 6482669 0989660 -5281072

6 5916697 1465582 -4118376

1 6576188 1648803 -6139243

1 5565535 2488852 -4079241

6 6935356 -0347279 -5373616

6 6788631 -1191340 -4298114

1 7383142 -0705458 -6295786

1 7112772 -2226893 -4357294

8 2519964 1673290 -1086232

8 4256556 0536464 0406429

15 2648563 0853166 0334160

8 2256590 1644703 1540536

8 1915114 -0468477 0036266

6 1328694 4303549 -1501763

6 0824433 5543972 -1077095

6 0411230 3364021 -2002800

6 -0535133 5842209 -1180094

6 -0949998 3659411 -2073058

6 -1438810 4901851 -1672983

6 5189111 -2207649 0256381

6 4471959 -3385410 0008435

6 5801965 -2040883 1504976

6 4368102 -4373298 0989126

6 5712238 -3044241 2472213

6 4994216 -4215084 2225029

S146

1 3977024 -3517884 -0947027

1 6361971 -1136383 1715277

1 4912506 -4980879 2987448

1 1494844 6282877 -0652404

1 0756960 2397284 -2341272

1 -2495391 5128732 -1734936

6 -1891941 2574409 -2528822

6 -1005286 7209940 -0764066

9 -2347501 7297932 -0698966

9 -3131124 3053044 -2802210

9 -1449959 1958081 -3650788

9 -2029290 1624625 -1584144

9 -0517012 7552614 0457052

9 -0581278 8166996 -1621962

6 3598646 -5634120 0698432

6 6457543 -2896183 3771632

9 2986460 -6115223 1804679

9 2637382 -5430137 -0234245

9 4395915 -6620125 0231568

9 7711210 -3394886 3693171

9 6576553 -1599528 4143289

9 5841537 -3548736 4785866

Optimized Cartesian Coordinates of Different Transition States interacting with imine

obtained at B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory --------------------------------------------------------------------------

Type-I Transition State interacting with imine (3)

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8519704 cm(-1))

Hartree-Fock electronic energy HF=-7363834631

Zero-point correction= 0968931 (HartreeParticle)

Thermal correction to Energy= 1046887

Thermal correction to Enthalpy= 1047831

Thermal correction to Gibbs Free Energy= 0839821

Sum of electronic and zero-point Energies= -7362865700

Sum of electronic and thermal Energies= -7362787744

Sum of electronic and thermal Enthalpies= -7362786800

Sum of electronic and thermal Free Energies= -7362994810

Cartesian Coordinates

6 2467319 -2349464 1376689

6 2586972 -2949930 0090319

8 3056582 -2355190 -0966306

8 2140292 -4175468 -0093120

6 2094812 -4697039 -1440095

1 1669782 -5694479 -1336146

1 3101668 -4749581 -1857740

1 1466319 -4072721 -2076828

7 3558527 -1455422 1679826

6 4892619 -1781740 1720887

8 5757877 -1028445 2140422

S147

8 5120025 -3020065 1221999

1 3357190 -0590334 2164133

6 1879121 -3132038 2517453

6 0594438 -3693170 2413255

6 2556305 -3252887 3739597

6 0021337 -4377640 3482066

1 0032494 -3590028 1490566

6 1979448 -3933744 4813008

1 3536321 -2803450 3858815

6 0712640 -4503905 4689365

1 -0974535 -4795822 3371473

1 2525265 -4015074 5749037

1 0263272 -5030304 5526549

6 6512592 -3419275 1101441

1 6505705 -4493889 1295651

1 7081258 -2907178 1879590

6 7056525 -3117815 -0273221

6 7475240 -1820197 -0600704

6 7131633 -4122177 -1245437

6 7948418 -1532344 -1880343

1 7420370 -1038789 0149361

6 7614138 -3838172 -2524358

1 6814223 -5132708 -0997877

6 8019222 -2541174 -2844365

1 8256057 -0519176 -2119578

1 7672420 -4627235 -3269005

1 8391235 -2317768 -3840402

1 3028258 -1331911 -0908875

6 -3319138 2809114 -0166805

6 -3344486 1424469 -0467734

6 -2208355 0750891 -0871017

6 -1007798 1499759 -1020799

6 -0929182 2866732 -0806522

6 -2098623 3546531 -0316541

1 -4282722 0882691 -0379972

6 1786304 5326197 -2032264

6 2885436 4839726 -1281602

6 2780293 3732407 -0463798

6 1502429 3110436 -0365276

6 0371145 3569630 -1019858

6 0511354 4679701 -1922955

1 3839673 5352727 -1362939

6 -0366565 6207979 -3606150

6 -0547887 5143438 -2750787

1 -1189325 6539344 -4232845

1 -1507655 4642570 -2711294

6 0881569 6869905 -3681635

6 1934367 6432917 -2912192

1 1007985 7712044 -4355345

1 2903958 6919857 -2974240

6 -3233109 5522090 0549050

6 -2091713 4913955 0074469

1 -3199655 6565468 0848841

1 -1170242 5479417 0008149

S148

6 -4444984 4800660 0659656

6 -4483299 3470709 0311470

1 -5336557 5294779 1033869

1 -5400246 2897014 0414753

8 1390239 1978525 0444008

8 0137726 0805935 -1412357

15 1301543 0532170 -0301626

8 2558937 0125341 -1006288

8 0760251 -0421137 0790832

1 1436382 -1328469 1021293

6 3960308 3190814 0258835

6 5179027 3019665 -0412406

6 3887204 2827889 1610549

6 6286858 2488482 0249552

6 4993698 2281769 2259848

6 6201064 2105566 1587968

6 -2248561 -0715273 -1112760

6 -2828081 -1559872 -0151829

6 -1751853 -1285579 -2291089

6 -2919161 -2931824 -0373408

6 -1851415 -2663263 -2508381

6 -2435047 -3495430 -1556463

1 -3196854 -1138635 0775522

1 -1295808 -0654491 -3045278

1 -2517339 -4560952 -1734481

1 5250917 3262277 -1466862

1 2958279 2954402 2153916

1 7043324 1649199 2090517

6 4835819 1857738 3695162

6 7593908 2352550 -0484437

9 7411904 2080930 -1797594

9 5968343 1372996 4225735

9 4429103 2891298 4469545

9 3876961 0898697 3820847

9 8324218 3489340 -0418705

9 8362360 1363323 0027519

6 -3485898 -3845859 0679370

6 -1304200 -3231143 -3789302

9 -4143962 -3171268 1648510

9 -4342996 -4743983 0151629

9 -2505536 -4558720 1288832

9 -1794993 -2580988 -4872749

9 0045204 -3105006 -3851856

9 -1589823 -4539408 -3937959

6 -7539457 -1279400 -5429883

6 -7928067 -0908668 -4143579

6 -6993666 -0883821 -3095705

6 -5659033 -1241358 -3358291

6 -5273149 -1614246 -4641194

6 -6212170 -1632680 -5679629

1 -8269168 -1294544 -6233983

1 -8961662 -0635515 -3944588

1 -4944485 -1224492 -2542876

1 -4242367 -1893674 -4835276

S149

1 -5907207 -1924157 -6680593

6 -7439045 -0491141 -1755371

1 -8511064 -0260745 -1662956

7 -6656121 -0432367 -0740629

6 -7154762 0002665 0500430

6 -8033758 1092326 0635993

6 -6703851 -0652330 1659442

6 -8468479 1503032 1895737

1 -8354266 1638734 -0245952

6 -7148691 -0258206 2917758

1 -6014977 -1484026 1556249

6 -8029547 0819046 3027895

1 -9138339 2349669 1996377

1 -6809312 -0777061 3807034

35 -8623549 1379779 4754357

--------------------------------------------------------------------------

Type-I Transition State interacting with imine (3)

re-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1

The smallest frequency is -5450690 cm(-1)

Hartree-Fock electronic energy HF=-73638279606

Zero-point correction= 0969242 (HartreeParticle)

Thermal correction to Energy= 1047465

Thermal correction to Enthalpy= 1048409

Thermal correction to Gibbs Free Energy= 0837856

Sum of electronic and zero-point Energies= -7362858718

Sum of electronic and thermal Energies= -7362780495

Sum of electronic and thermal Enthalpies= -7362779551

Sum of electronic and thermal Free Energies= -7362990105

Cartesian Coordinates

6 -0746482 -2699969 -0507037

6 -1844670 -3376390 0089993

8 -2495834 -2956280 1142047

8 -2293496 -4486586 -0455148

6 -3436182 -5142519 0129260

1 -3715702 -5911146 -0589463

1 -3150590 -5592503 1082411

1 -4255701 -4441738 0285177

7 0112974 -2096437 0477209

6 0681189 -2817998 1498636

8 0372875 -3947923 1824978

8 1612280 -2045213 2125897

1 0567003 -1224754 0245228

6 -0104459 -3287003 -1731300

6 -0874992 -3550175 -2878204

6 1275963 -3527351 -1790644

6 -0287552 -4062304 -4032244

1 -1944098 -3359531 -2861879

6 1864641 -4031773 -2951336

1 1897996 -3317634 -0927356

S150

6 1087607 -4305480 -4076511

1 -0904839 -4261946 -4903968

1 2935700 -4213678 -2970796

1 1546927 -4697294 -4979527

6 2345620 -2678814 3190334

1 2581192 -1859713 3877608

1 1699749 -3400703 3695066

6 3613278 -3344034 2699433

6 4370956 -2772294 1668695

6 4071264 -4516462 3310165

6 5566254 -3365385 1258990

1 4015429 -1870892 1181782

6 5271877 -5104676 2907617

1 3481291 -4976818 4099014

6 6022624 -4530532 1880428

1 6140722 -2915563 0453833

1 5612921 -6017669 3387677

1 6952732 -4991577 1560459

1 -1359264 -1347698 -0985719

6 -6712152 2860299 1302334

6 -6915243 1483599 1039580

6 -6004076 0727579 0326930

6 -4857707 1403545 -0183477

6 -4651482 2765473 -0058041

6 -5561150 3520923 0762439

1 -7819721 1014368 1415605

6 -2591071 5206066 -2198661

6 -1287796 4792359 -1832565

6 -1065758 3679374 -1047023

6 -2200924 2969948 -0556308

6 -3501716 3410525 -0757464

6 -3720544 4504725 -1668516

1 -0436097 5347563 -2215353

6 -5179268 5952380 -2979830

6 -5015653 4904252 -2100862

1 -6178249 6229837 -3303045

1 -5884164 4364226 -1744291

6 -4061202 6665301 -3472746

6 -2793523 6293796 -3090716

1 -4206542 7493050 -4160204

1 -1923053 6818364 -3475471

6 -6251411 5564591 1894847

6 -5354193 4886482 1098931

1 -6065779 6604573 2146486

1 -4469809 5394074 0733758

6 -7408255 4920270 2392753

6 -7629536 3594410 2102585

1 -8110105 5470314 3012215

1 -8503870 3080835 2493382

8 -1949688 1864133 0251845

8 -3899792 0655424 -0866915

15 -2497165 0368998 -0080480

8 -1617476 -0275654 -1190865

8 -2633952 -0386856 1200162

S151

1 -2384217 -1962678 1290066

6 0333455 3316073 -0685876

6 0896170 2072671 -1011118

6 1139107 4275356 -0061344

6 2236708 1818159 -0723001

6 2477399 4003782 0236319

6 3039376 2774571 -0094540

6 -6243592 -0720396 0096714

6 -6794437 -1509235 1119328

6 -5975517 -1326808 -1140525

6 -7089960 -2853856 0903211

6 -6258748 -2677251 -1344592

6 -6828275 -3448302 -0331735

1 -6973202 -1078020 2097069

1 -5549668 -0746938 -1948732

1 -7057473 -4494497 -0499666

1 0293039 1314217 -1497713

1 0716335 5239876 0199838

1 4076850 2556989 0134929

6 3285905 5052718 0952668

6 2869482 0523454 -1153585

9 3548082 0661657 -2316449

9 2929458 5150027 2258172

9 4609224 4788604 0921359

9 3100373 6276520 0412070

9 3758266 0071173 -0240522

9 1951800 -0452596 -1346620

6 -7717813 -3686512 1990911

6 -5873427 -3333340 -2644453

9 -7123727 -4897642 2085585

9 -7634081 -3093684 3198796

9 -9027653 -3912913 1743410

9 -6713484 -4338607 -2968342

9 -5855987 -2461832 -3670897

9 -4629203 -3875796 -2563312

6 5213521 0070870 4397350

6 4358086 0477214 5421306

6 3752772 1734844 5365572

6 4010828 2588794 4287551

6 4865846 2186213 3266724

6 5468155 0917033 3305708

1 5680360 -0910176 4433155

1 4166545 -0183556 6261849

1 3544874 3567746 4238615

1 5090605 2847664 2438263

6 6357577 0453166 2234794

1 6908419 -0474987 2444303

7 6479813 1060021 1110823

6 7424102 0589067 0180197

6 7060084 0507058 -1174830

6 8737158 0247144 0549065

6 7969703 0060522 -2128950

1 6050726 0769210 -1469835

6 9658308 -0182888 -0404992

S152

1 9046878 0352550 1584315

6 9265117 -0280413 -1737670

1 7677305 -0017031 -3169923

1 10672425 -0433739 -0115039

35 10522093 -0872922 -3050986

1 3085689 2052024 6162059

--------------------------------------------------------------------------

Type-II Transition State interacting with imine (3)

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8094517 cm(-1))

Hartree-Fock electronic energy HF=-84969880791

Zero-point correction= 1180395 (HartreeParticle)

Thermal correction to Energy= 1281932

Thermal correction to Enthalpy= 1282876

Thermal correction to Gibbs Free Energy= 1018333

Sum of electronic and zero-point Energies= -8495807684

Sum of electronic and thermal Energies= -8495706147

Sum of electronic and thermal Enthalpies= -8495705203

Sum of electronic and thermal Free Energies= -8495969746

Cartesian Coordinates

6 -0257892 -0788931 -0404725

6 0374672 -0980575 0857974

8 0123264 -0274162 1923884

8 1327235 -1879011 0969813

6 2061619 -1967125 2213445

1 2923986 -2592076 1988002

1 1432026 -2436333 2972127

1 2375650 -0980298 2550932

7 -1656180 -0441447 -0282594

6 -2600859 -1159201 0391713

8 -3800525 -0861135 0358962

8 -2071902 -2152006 1115836

1 -2054734 0232296 -0924939

6 0122274 -1664833 -1566485

6 1453754 -1708262 -2014296

6 -0839985 -2404882 -2270311

6 1818025 -2485885 -3110756

1 2214001 -1127351 -1501146

6 -0474693 -3176731 -3375094

1 -1880060 -2383813 -1962266

6 0853254 -3225236 -3798928

1 2855002 -2498531 -3431744

1 -1237093 -3740619 -3905958

1 1133355 -3824574 -4660481

6 -2965804 -2917563 1973208

1 -3426036 -3695474 1363557

1 -3758172 -2253091 2323357

6 -2161602 -3495723 3107347

6 -1473566 -2659291 3998873

6 -2120816 -4879089 3309194

S153

6 -0759758 -3200350 5067722

1 -1490485 -1584371 3845724

6 -1413595 -5423029 4384375

1 -2646264 -5534801 2619471

6 -0730418 -4584701 5264868

1 -0235172 -2541908 5754698

1 -1393249 -6499430 4528878

1 -0179045 -5004419 6101464

1 -0269510 0654684 1714978

45 -7494099 -3353239 -1261752

8 -7141486 -2513920 -3114179

6 -6132814 -1751955 -3256044

8 -5313757 -1414224 -2340884

45 -5624339 -2092581 -0414519

8 -6057852 -2882427 1461963

6 -7019051 -3710958 1577504

8 -7765672 -4127054 0637597

8 -6165496 -4879544 -1710990

6 -4941680 -4745101 -1406114

8 -4415676 -3726384 -0844443

8 -8714130 -1761854 -0770099

6 -8186402 -0705202 -0301927

8 -6945601 -0531362 -0063034

6 -7311182 -4223135 2970707

1 -7880391 -5152107 2923912

1 -7905457 -3472798 3503096

1 -6381077 -4366484 3524323

6 -9107038 0461927 -0026052

1 -8662725 1132650 0709529

1 -10077765 0098229 0315694

1 -9264392 1014392 -0958933

6 -4022677 -5908818 -1706309

1 -4047270 -6606298 -0861744

1 -2996614 -5562208 -1838472

1 -4369636 -6441447 -2593193

6 -5870838 -1187726 -4633788

1 -5831245 -0097977 -4569482

1 -6647044 -1500555 -5331994

1 -4893498 -1531337 -4985460

6 3487314 6129561 -1924390

6 4083632 4889344 -1588895

6 3474886 3994264 -0732021

6 2228914 4373829 -0156317

6 1615212 5593268 -0397953

6 2226622 6488361 -1343842

1 5044948 4637625 -2028271

6 -1202137 7308107 1618147

6 -2252016 6390902 1359511

6 -2051185 5237973 0627809

6 -0744932 5017426 0104519

6 0308498 5903079 0256364

6 0103475 7066011 1076497

1 -3239973 6603219 1758688

6 0908743 9063430 2216398

S154

6 1149154 7967263 1417288

1 1725185 9733650 2468763

1 2150830 7778958 1049581

6 -0388959 9321484 2717189

6 -1419097 8458312 2424720

1 -0564947 10192999 3340479

1 -2416627 8634909 2818006

6 2233916 8523324 -2685143

6 1615062 7699299 -1770990

1 1742979 9439363 -3000086

1 0642889 7968340 -1376864

6 3497976 8186149 -3223840

6 4107054 7010752 -2851964

1 3976212 8848907 -3938642

1 5068457 6728603 -3272850

8 -0519725 3831679 -0602216

8 1612770 3461091 0699053

15 0283779 2661827 0189683

8 -0437123 2117152 1386204

8 0673173 1647396 -0913071

1 0337365 0570102 -0705504

6 -3134792 4245971 0407670

6 -3940170 3816593 1472757

6 -3363709 3704197 -0862471

6 -4926390 2851398 1270675

6 -4343661 2730189 -1052852

6 -5126601 2282454 0009992

6 4093668 2670929 -0454387

6 4537170 1874566 -1522099

6 4257719 2191410 0851445

6 5131571 0636479 -1286717

6 4859826 0951631 1079591

6 5301113 0165618 0017073

1 4387290 2211557 -2540963

1 3906518 2779515 1690857

1 5755176 -0800997 0202863

1 -3774381 4212256 2468003

1 -2770789 4033510 -1706664

1 -5858248 1493562 -0131256

6 -4471676 2110123 -2417322

6 -5775566 2371473 2419635

9 -5535467 3064311 3555451

9 -5692323 1580626 -2633118

9 -4243386 3010139 -3401431

9 -3561035 1116535 -2591285

9 -7097767 2511197 2144033

9 -5569755 1068629 2691368

6 5571533 -0238469 -2430669

6 5057450 0478331 2494852

9 6906527 -0475737 -2388004

9 4966224 -1449701 -2380377

9 5300231 0304269 -3631006

9 6162060 1021725 3060839

9 4011442 0815236 3285721

S155

9 5198011 -0863788 2564201

6 8386885 -3380577 6037945

6 8959268 -3665122 4798826

6 8827280 -2764872 3729566

6 8108827 -1571857 3922144

6 7534682 -1291994 5156863

6 7673866 -2193635 6218599

1 8495729 -4082212 6859780

1 9513451 -4589635 4654311

1 8009833 -0882965 3091907

1 6976267 -0370525 5289774

1 7226385 -1970758 7183125

6 9437320 -3087427 2435206

1 9975764 -4046261 2390059

7 9340856 -2316970 1414683

6 9993298 -2640304 0214105

6 11248636 -3272224 0148207

6 9369696 -2256732 -0984742

6 11845801 -3541275 -1081760

1 11777873 -3522971 1062400

6 9951180 -2535717 -2217299

1 8418803 -1739246 -0937151

6 11187743 -3180585 -2256893

1 12818283 -4018598 -1127278

1 9452975 -2244264 -3134856

35 12006571 -3547602 -3944722

--------------------------------------------------------------------------

Type-II Transition State interacting with imine (3) re-(7-11)

Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5609312 cm(-1))

Hartree-Fock electronic energy HF=-849698241

Zero-point correction= 1182123 (HartreeParticle)

Thermal correction to Energy= 1283319

Thermal correction to Enthalpy= 1284263

Thermal correction to Gibbs Free Energy= 1024430

Sum of electronic and zero-point Energies= -8495800287

Sum of electronic and thermal Energies= -8495699091

Sum of electronic and thermal Enthalpies= -8495698147

Sum of electronic and thermal Free Energies= -8495957980

Cartesian Coordinates

6 0505257 -0382766 2396407

6 1660624 -1190624 2213135

8 2340569 -1288942 1106983

8 2134876 -1861004 3238406

6 3283339 -2714194 3039326

1 3553816 -3051573 4038947

1 2992576 -3547980 2398765

1 4102050 -2161401 2581302

7 -0377094 -0379881 1254289

6 -0889011 -1506515 0673502

S156

8 -0396405 -2631323 0784957

8 -1984328 -1191529 -0038487

1 -0962799 0437402 1149932

6 -0149047 -0344259 3747684

6 0596064 0027864 4881750

6 -1516873 -0609552 3911906

6 -0000431 0099221 6137598

1 1653490 0253257 4777367

6 -2114990 -0528633 5170890

1 -2127154 -0877303 3056222

6 -1361623 -0178520 6290331

1 0597938 0383291 6998998

1 -3174765 -0746163 5270221

1 -1827985 -0115617 7269335

6 -2871055 -2275043 -0450349

1 -3456290 -1815992 -1249949

1 -2280519 -3088142 -0864144

6 -3749981 -2730349 0687467

6 -4806618 -1923503 1134510

6 -3515747 -3962400 1312530

6 -5622274 -2343708 2184648

1 -4984279 -0961154 0662823

6 -4335626 -4383296 2362256

1 -2687251 -4580676 0977718

6 -5388729 -3577577 2798444

1 -6442254 -1712987 2516319

1 -4148397 -5340041 2841879

1 -6026516 -3908289 3613576

45 1611644 -5599270 -2412457

8 2921184 -6210807 -0947924

6 2851484 -5675194 0202027

8 2013434 -4788283 0569121

45 0626194 -4078996 -0821412

8 -0659446 -3483662 -2338155

6 -0570350 -4027808 -3487297

8 0260634 -4924965 -3825136

8 2923492 -4097227 -2950860

6 2826554 -2967975 -2370755

8 1985221 -2659854 -1467206

8 0240537 -7022500 -1790875

6 -0599561 -6719032 -0887404

8 -0697233 -5591601 -0300681

6 -1567654 -3583478 -4534509

1 -1107996 -3614760 -5523965

1 -2413237 -4280182 -4532799

1 -1938372 -2582050 -4311431

6 -1562931 -7798534 -0445665

1 -1252604 -8170736 0536214

1 -2567316 -7382108 -0339487

1 -1564186 -8624640 -1156960

6 3815935 -1899042 -2777282

1 3519956 -0932035 -2368463

1 4805245 -2173300 -2397551

1 3881916 -1852928 -3867051

S157

6 3886663 -6111859 1215866

1 4262833 -7104616 0966099

1 4723830 -5406170 1184640

1 3462769 -6105452 2221854

1 1035352 1057560 2143952

6 6150496 3988103 -1971712

6 6412384 2863454 -1150121

6 5548986 2476172 -0144928

6 4387518 3272521 0064958

6 4115155 4430824 -0638805

6 4983273 4784942 -1731066

1 7320858 2293054 -1322599

6 1881178 7436301 0242436

6 0611463 6828027 0092354

6 0469655 5473518 -0133762

6 1654141 4688919 -0258249

6 2922941 5252027 -0276769

6 3059858 6644388 0061377

1 -0278133 7443631 0191573

6 4408357 8602979 0595715

6 4321764 7269215 0262116

1 5383431 9054032 0754443

1 5225770 6680227 0165173

6 3241393 9389355 0742621

6 2004285 8813316 0572034

1 3325741 10440523 1001169

1 1098297 9400080 0698010

6 5573186 6158839 -3655219

6 4716841 5864623 -2616841

1 5342914 6983714 -4322986

1 3819577 6454884 -2477664

6 6745089 5395047 -3865345

6 7022933 4330198 -3040581

1 7414097 5643578 -4683606

1 7909857 3722981 -3200848

8 1488431 3326797 -0489559

8 3478566 2864251 1039113

15 2096227 2179972 0496261

8 1233279 2104045 1789966

8 2280254 0920706 -0282947

1 2126728 -0569892 0441004

6 -0893858 4906772 -0335984

6 -1411694 3873384 0461898

6 -1707816 5459222 -1330754

6 -2714898 3424638 0257798

6 -3010174 4991913 -1534933

6 -3524888 3973376 -0741608

6 5832645 1278642 0686800

6 6234441 0079843 0079467

6 5731134 1321745 2084930

6 6545919 -1037493 0852723

6 6048265 0201348 2852626

6 6472216 -0979987 2245021

1 6281692 0014867 -1001135

S158

1 5409949 2231389 2576958

1 6734242 -1842854 2846856

1 -0800629 3433254 1241588

1 -1316434 6251462 -1960650

1 -4531408 3601318 -0897109

6 -3825427 5597999 -2645623

6 -3311840 2352319 1127083

9 -4317076 2835554 1895323

9 -3284799 5325222 -3860172

9 -5094351 5137422 -2661661

9 -3880949 6943301 -2544269

9 -3833689 1348251 0391007

9 -2400183 1807804 1969300

6 6881911 -2354373 0205013

6 5842231 0235704 4344323

9 5851664 -3230483 0330682

9 7133705 -2229131 -1115213

9 7956927 -2935493 0776365

9 6706473 -0574724 4990993

9 5983270 1476926 4848701

9 4592440 -0185554 4668428

6 -5098814 -0518641 -4237809

6 -4192204 -0354920 -5284900

6 -3651495 0905730 -5547169

6 -4026649 2004772 -4766054

6 -4932975 1843124 -3723836

6 -5471023 0575994 -3440587

1 -5522657 -1498890 -4032359

1 -3911971 -1206651 -5897764

1 -3614331 2988533 -4966863

1 -5249451 2690865 -3128267

6 -6415924 0370238 -2337544

1 -6887541 -0623212 -2297069

7 -6676178 1266417 -1456814

6 -7661558 1008214 -0486647

6 -7424144 1416441 0837043

6 -8893029 0404993 -0797982

6 -8371222 1188599 1831795

1 -6483058 1895614 1080900

6 -9852943 0191325 0189827

1 -9113508 0134019 -1825937

6 -9581154 0576412 1500917

1 -8176730 1493763 2853785

1 -10804994 -0263877 -0058910

35 -10893768 0285602 2859729

1 -2945002 1034330 -6362140

Page 7: Supporting Information for Asymmetric Cooperative ......S6 Table S1.The Relative Enthalpies with respect to the Separated Reactants for the Stereodetermining Transition States ∆H1

S7

Table S2 Computed Relative Distortion Energies in each Fragment and Total Relative Distortion Energies (∆∆EDagger

d) in the Type-I Imine trapping Stereocontrolling TS at the SMD(Toluene)M06LanL2DZ(Rh)6-31G(HCNOFPBr) Level of Theory as compared to that of Type-II TSs All Energies are in kcalmolab

Type-II Transition

States ∆∆EDagger

d (f1) ∆∆EDaggerd (f2) ∆∆EDagger

d (f3) ∆∆EDagger

d [∆∆EDagger (f1)+ ∆∆EDagger (f2)+ ∆∆EDagger (f3)]

re-re-(7-10)Dagger 172 09 428 609

si-si-(7-10)Dagger 23 08 -55 -24 re-si-(7-10)Dagger -27 -11 106 68 si-re-(7-10)Dagger 11 07 -33 -15 a f1 f2 and f3 are respectively (R)-PPA Imine (3) and Enol (7) b10 10 10 and 10 are different diastereomeric αβ-diamio esters as shown in Figure S2

si-(7-11)Dagger re-(7-11)

Dagger

(a) N-H insertion Type-I

113

153 101

159

101 154

112160

(-162) (-134)

(b) N-H insertion Type-I with imine (3)

S8

102

149

115153

254

252

101 155

112159

264

250

260

(-86) (-69)

(c) N-H insertion Type-II

115151

103151

112 162

100155

(-186) (-116)

(d) N-H insertion Type-II with imine (3)

S9

114150

102151 265

244

112 166

100155

249

249

260

H C N O F P Br Rh

(-102) (-51)

Figure S4 Stereocontrolling transition states involving relay proton transfer by (R)-PPA in the N-H insertion (two-component) reaction The relative Gibbs free energies (kcalmol) calculated at the SMD(Toluene)M06B3LYPLANL2DZ (Rh)6-31G level of theory are with respect to the separated reactants are provided in parentheses Only select hydrogen and carbon atoms are shown for improved clarity

re-re-(7-10)Dagger si-si-(7-10)Dagger

Transition

States a b c d e f g h i j k l

re-re-(7-10)Dagger 278 238 254 245 238 236 281 264 278 255 - -

si-si-(7-10)Dagger 300 290 220 - 255 240 - 272 - 250 279 261

Figure S5 Optimized geometries of the stereocontrolling C-C bond formation and relay proton transfer in the imine trapping (three-component) reaction Distances are in Aring Only select hydrogen and fluorine atoms are shown for improved clarity

S10

OBn

CF3

F3C

CF3

F3C

180121

103118

254

[(OAc)4Rh2]

OBn

CF3F3C

CF3

F3C

129189

112

103

258

[(OAc)4Rh2]

re-re-(7-10)Dagger si-si-(7-10)Dagger

F3C

CF3

OBn

109

189133

103

235

CF3F3C

[(OAc)4Rh2]

F3CCF3

OBn

130

176112

103

266

CF3F3C

[(OAc)4Rh2]

H C N O P Br

re-si-(7-10)Dagger si-re-(7-10)Dagger

Figure S6 Stereocontrolling transition states involving trapping of enol by activated imine (which also involves a relay proton transfer by (R)-PPA) Only select hydrogen and carbon atoms are shown for improved clarity

S11

Table S3 Computed Relative Distortion Energies in each Fragment Total Relative Distortion Energies (∆∆EDagger

d) and Relative Interaction Energies (∆∆EDaggeri) in the Stereocontrolling TS at the

SMD(Toluene)M06LanL2DZ(Rh)6-31G(HCNOFPBr) Level of Theory All Energies are in kcalmolab

Transition States ∆∆EDagger

d (f1)

∆∆EDaggerd

(f2) ∆∆EDagger

d (f3)

∆∆EDaggerd

(f4)

∆∆EDagger d

[∆∆EDagger (f1)+ ∆∆EDagger (f2)+ ∆∆EDagger (f3)+ ∆∆EDagger

(f4)]

∆∆EDagger i

∆∆EDagger [∆∆EDagger

d

+ ∆∆EDagger

i]

Type-II Transition states re-re-(7-10)

Dagger 00 00 00 00 00 00 00 si-si-(7-10)Dagger 71 -18 219 -04 268 -207 61 re-si-(7-10)Dagger 130 22 37 00 189 -127 62 si-re-(7-10)Dagger 00 -33 228 -08 187 -150 37

a f1 f2 f3 and f4 are respectively (R)-PPA Imine (3) Enol (7) and [Rh2(OAc)4] b10 10 10 and 10 are different diastereomeric αβ-diamio esters as shown in Figure S2

(a) Space-filling models

re-re-(7-10)Dagger si-si-(7-10)Dagger

(b) Overlaid Images

Figure S7 Optimized geometry of (a) Space-filling models of Type-II stereodetermining TSs The blue ellipsoid region shows the distortion in (R)-PPA catalysts in si-si-(7-10)

Dagger TS (b) Overlaid images of the optimized geometries of (R)-PPAs as seen in the stereocontrolling transition states si-si-(7-10)

Dagger in green and re-re-(7-10)Dagger in red respectively

S12

re-re-(7-10)

Dagger si-si-(7-10)Dagger

re-si-(7-10)Dagger si-re-(7-10)

Dagger Figure S8 Different modes of stereocontrolling C-C bond formation transition states for the imine trapping pathway wherein dirhodium-bound enol reacts with the imine (activated by the phosphoric acid (R)-PPA) The approach of imine to the si-face of the enol makes the enol more distorted as compared to the re-face approach This is evident from the dihedral angle ω3 in respective diastereomeric transition states

S13

Table S4 The Relative Gibbs Free Energies (in kcalmol) of the Transition States Obtained at the SMD(Toluene)M06B3LYP LANL2DZ (Rh)6-31G level of theory with Axial Ligands (Chiral Broslashnsted Acid (R)-PPA and Tartaric Acid (TA))

Transition States ∆Grel

TA(6-7)Dagger -169

(R)-PPA(6-7)Dagger -173

TA((6-7))Dagger -139

(6-7)DaggerTA -100

TA(6-8)Dagger 31

(R)-PPA(6-8)Dagger 16

(R)-PPA(6-8)Dagger 06

TA(6-9)Dagger 82

Type-II Transition States with axial ligand re-(7-11)

DaggerTA -186

si-(7-11)DaggerTA -238

re-re-(7-10)DaggerTA -279

si-si-(7-10)DaggerTA -244

re-si-(7-10)Dagger TA -208

si-re-(7-10)DaggerTA -254

Table S5 The Total Electronic Energy (E0(gas) in au) and Gibbs Free Energy (G298(gas) in au) of Different Stationary Points Obtained at the B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory The Gibbs Free Energy of Different Stationary Points in the Condensed Phase (G298(in solvent) in au) are Obtained at the SMD(Toluene)M06LanL2DZ(Rh)6-31GB3LYPLanL2DZ(Rh)6-31G Level of Theory by Including Thermal and Entropic Corrections as Obtained from the Gas Phase Geometries

Stationary Points E0(gas) H298(gas) G298(gas) G298(in solvent) 1 -6076821244 -607511097 -607563177 -6071734882 2 -5154969217 -51532498 -51537418 -5150469541 3 -3127559309 -312735274 -3127407455 -3126830863

(R)-PPA -3222550671 -3222042658 -3222169558 -3220717269 [Rh2(OAc)4] -1133129934 -113289662 -113297512 -1132440516

TA -6073874288 -607260454 -607308186 -6070359961 N2 -1095207184 -109511813 -109533567 -1094622564 4 -174081914 -1740413039 -1740521573 -1739611371

(4-5)Dagger -1740801225 -1740397663 -1740503767 -1739593947

5 -1631308393 -1630914213 -1631017171 -163016901 (5-6)

Dagger -2146816951 -2146249476 -2146377523 -2145209682

6 -2146836965 -2146266687 -214639297 -2145226085 (6-7)

Dagger -2146830426 -214626472 -2146391306 -214522163

7 -2146854637 -2146284629 -2146410986 -2145242451 TA(6-7)

Dagger -2754241369 -2753546728 -2753704493 -2752261766

(R)-PPA(6-7)Dagger -536941607 -5368340504 -5368566597 -5365943577

((6-7))Dagger -2754241549 -2753549302 -2753696531 -27522543

TA((6-7))Dagger -3361654355 -3360832184 -3361010043 -3359292936

(6-7)Dagger -5369394529 -5368319532 -5368542021 -5365925856

(6-7)DaggerTA -5976811387 -5975607291 -5975859487 -5972968032

S14

7 -1013692892 -1013358545 -1013432926 -1012782428 7 -101370318 -1013368868 -1013442633 -1012789439

(6-8)Dagger -2146797391 -2146228739 -2146354732 -2145181305

TA(6-8)Dagger -275421771 -275352021 -2753675945 -2752229646

(R)-PPA(6-8)Dagger -5369389727 -5368311445 -5368538195 -5365913392

TA(6-8)Dagger -2754220266 -2753522515 -2753678193 -2752230746

(6-8)Dagger -2146800589 -214623158 -2146357533 -2145181785

(R)-PPA(6-8)Dagger -5369394648 -5368316109 -536854272 -5365914856

(6-9)Dagger -214678881 -2146220341 -2146349162 -2145174259

TA(6-9)Dagger -2754207853 -2753510541 -2753668363 -275222159

Type-I Transition States re-(7-11)

Dagger -4236260556 -4235421074 -4235595474 -4233496921

si-(7-11)Dagger -4236268311 -4235429131 -4235599926 -4233501417

re-re-(7-10)Dagger -7363837097 -7362785574 -7362994046 -7360328895

si-si-(7-10)Dagger -7363839186 -7362789665 -7362994029 -7360331463

re-si-(7-10)Dagger -7363842996 -7362792982 -7362996147 -7360331564

si-re-(7-10)Dagger -73638428 -7362793339 -7362997825 -7360336523

Type-II Transition States re-(7-11)

Dagger -536941297 -5368337704 -5368563558 -5365934489

si-(7-11)Dagger -5369423978 -536834982 -5368575349 -5365945761

re-re-(7-10)Dagger -8497002758 -8495717604 -8495972224 -8492781316

si-si-(7-10)Dagger -8496994535 -8495709447 -8495965862 -8492773514

re-si-(7-10)Dagger -8496997074 -8495711378 -8495965664 -849277028

si-re-(7-10)Dagger -8496997164 -8495711914 -8495968151 -8492776736

Type-II Transition States with Axial Ligand of Tartaric acid (TA) re-(7-11)

DaggerTA -5976830013 -5975626034 -5975883839 -5972981759

si-(7-11)DaggerTA -59768408 -5975637823 -5975892906 -5972990004

re-re-(7-10)DaggerTA -9104424645 -9103006363 -9103291077 -9099827333

si-si-(7-10)DaggerTA -9104411831 -9102998007 -9103286739 -9099821861

re-si-(7-10)DaggerTA -9104415671 -9103000229 -9103283014 -9099815978

si-re-(7-10)DaggerTA -9104413946 -9103000078 -9103288146 -9099823445

N-H Insertion Transition States interacting with imine (3) Type-I Transition States

re-(7-11)Dagger -7363827961

-7362779551

-7362990105 -7360317418

si-(7-11)Dagger -7363834631 -73627868 -736299481 -7360320086

Type-II Transition States

re-(7-11)Dagger -849698241 -8495698147 -849595798 -8492755027

si-(7-11)Dagger -8496988079 -8495705203 -8495969746 -8492763081

S15

Table S6 The Total Electronic Energy (E0(Toluene)) and Gibbs Free Energy (G298(in Toluene)) of Different Stationary Points Obtained at the SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory The Gibbs Free Energies in the Condensed Phase (G298(in solvent) in au) at the SMD(Toluene)M06def2-TZVP(Rh)6-31Glevel indicated as G(in

Toluene) is obtained by incorporating thermal and entropic corrections from the SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory

Stationary Points E0(Toluene) H298(Toluene) B3LYP

G298(Toluene)

M06 G298(in Toluene)

a

1 -6076894789 -607518421 -607569728 -607172706 2 -515509185 -515337151 -515384864 -5150454434 3 -3127576649 -3127370121 -3127425251 -3126831236

(R)-PPA -3222579845 -3222072254 -3222195929 -322071412

[Rh2(OAc)4] -113536814 -1135134801 -1135206882 -1134624351 N2 -1095151359 -109506225 -109527978 -109462251 4 -1743059278 -1742653165 -1742758552 -1741796807

(4-5)Dagger -1743042549 -1742638893 -1742742191 -1741782383

5 -1633557089 -1633162642 -1633261481 -1632357539 (5-6)

Dagger -2149069992 -2148502142 -2148626254 -2147395728

6 -2149088431 -2148518122 -2148642272 -2147412941 (6-7)

Dagger -214908378 -2148517698 -2148642439 -2147410052

(6-9)Dagger -2149047189 -2148478414 -2148602541 -2147357632

Type-II Transition States

re-(7-11)Dagger -5371689262 -5370614222 -5370835231 -5368119545

si-(7-11)Dagger -5371699453 -5370625438 -5370845689 -5368131177

re-re-(7-10)Dagger -8499291228 -8498005854 -8498256866 -8494966678

si-si-(7-10)Dagger -8499284276 -8497997719 -8498248849 -8494956077

re-si-(7-10)Dagger -849928564 -8498000415 -8498251981 -8494957268

S16

Optimized Cartesian Coordinates of Different Stationary Points obtained at B3LYP

LanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory -----------------------------------------------------------------------------

1 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-6076821244

Zero-point correction= 0158314 (HartreeParticle)

Thermal correction to Energy= 0170083

Thermal correction to Enthalpy= 0171028

Thermal correction to Gibbs Free Energy= 0118948

Sum of electronic and zero-point Energies= -607523810

Sum of electronic and thermal Energies= -607512041

Sum of electronic and thermal Enthalpies= -607511097

Sum of electronic and thermal Free Energies= -607563177

Cartesian Coordinates

6 -0500399 0402304 -0000062

6 -1621137 -0550197 -0000123

8 -1517469 -1762345 -0000050

8 -2815542 0094842 -0000019

7 -0848465 1673621 -0000037

7 -1119180 2779186 -0000017

6 0942950 0078890 -0000015

6 1386492 -1256233 -0000015

6 1904881 1106962 0000032

6 2751709 -1540050 0000031

1 0660044 -2057333 -0000052

6 3264980 0810382 0000077

1 1596295 2148345 0000033

6 3699154 -0516313 0000077

1 3072778 -2577968 0000030

1 3986253 1622613 0000113

1 4760204 -0747026 0000113

6 -3970207 -0759338 0000068

1 -3980007 -1394704 0889058

1 -4828255 -0087443 0000238

1 -3980247 -1394552 -0889030

-----------------------------------------------------------------------------

2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-5154969217

Zero-point correction= 0160906 (HartreeParticle)

Thermal correction to Energy= 0170997

Thermal correction to Enthalpy= 0171941

Thermal correction to Gibbs Free Energy= 0122742

Sum of electronic and zero-point Energies= -515336016

Sum of electronic and thermal Energies= -515325925

Sum of electronic and thermal Enthalpies= -515324980

Sum of electronic and thermal Free Energies= -515374180

Cartesian Coordinates

S17

6 2779046 0017639 -0018352

8 3232972 -0817970 0739004

7 3503034 0999305 -0637469

1 4504117 0893656 -0620218

1 3085653 1509220 -1399700

8 1464526 0134088 -0351143

6 0587117 -0826108 0273559

1 0729241 -1805226 -0196312

1 0875377 -0925222 1325170

6 -0836004 -0352987 0122504

6 -1193583 0960118 0457826

6 -1829425 -1234285 -0315982

6 -2518627 1379967 0355629

1 -0425230 1652886 0788129

6 -3159522 -0818384 -0409833

1 -1561477 -2252590 -0587053

6 -3506801 0490448 -0075619

1 -2782429 2401460 0615078

1 -3920068 -1514747 -0751460

1 -4539610 0818041 -0152634

-----------------------------------------------------------------------------

3 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-31275593085

Zero-point correction= 0193215 (HartreeParticle)

Thermal correction to Energy= 0205624

Thermal correction to Enthalpy= 0206568

Thermal correction to Gibbs Free Energy= 0151854

Sum of electronic and zero-point Energies= -3127366094

Sum of electronic and thermal Energies= -3127353685

Sum of electronic and thermal Enthalpies= -3127352740

Sum of electronic and thermal Free Energies= -3127407455

Cartesian Coordinates

6 -5762128 -1152861 -0363427

6 -4374978 -1279791 -0424611

6 -3544434 -0200861 -0083420

6 -4127819 1013170 0321350

6 -5511304 1137988 0379833

6 -6332176 0056235 0038644

1 -6396231 -1993588 -0628988

1 -3927532 -2219899 -0738599

1 -3475131 1839675 0581846

1 -5956582 2078181 0692314

1 -7412592 0157998 0086730

6 -2088210 -0363335 -0156843

1 -1737220 -1353505 -0485391

7 -1270796 0583073 0124824

6 0113654 0353348 0094332

6 0713908 -0841988 0529315

6 0940269 1400514 -0347223

6 2098311 -0997444 0493655

S18

1 0097789 -1640747 0930545

6 2321987 1246863 -0402572

1 0475595 2330672 -0657818

6 2892294 0044339 0017359

1 2556855 -1916625 0840465

1 2952262 2053949 -0758449

35 4790918 -0168991 -0037565

-----------------------------------------------------------------------------

(R)-PPA -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-3222550671

Zero-point correction= 0463984 (HartreeParticle)

Thermal correction to Energy= 0507069

Thermal correction to Enthalpy= 0508013

Thermal correction to Gibbs Free Energy= 0381113

Sum of electronic and zero-point Energies= -3222086687

Sum of electronic and thermal Energies= -3222043602

Sum of electronic and thermal Enthalpies= -3222042658

Sum of electronic and thermal Free Energies= -3222169558

Cartesian Coordinates

6 2204140 3457862 -1409347

6 3143302 2434965 -1131492

6 2807422 1305188 -0411217

6 1475431 1221244 0085217

6 0528101 2216814 -0080687

6 0869919 3352143 -0896895

1 4158320 2547706 -1501549

6 -2723936 2928085 1859198

6 -3488296 1814993 1431621

6 -2949276 0805100 0658421

6 -1590676 0946063 0254152

6 -0824669 2067487 0532736

6 -1367727 3061625 1418669

1 -4520957 1735365 1759096

6 -1165592 5078425 2770098

6 -0606337 4156133 1913263

1 -0561453 5900267 3142833

1 0432106 4254383 1620544

6 -2515831 4961952 3176880

6 -3275333 3905428 2731804

1 -2943912 5699767 3848660

1 -4308101 3793192 3050530

6 0307135 5424921 -2048210

6 -0066339 4359222 -1259080

1 -0428921 6176748 -2317024

1 -1090637 4278930 -0917105

6 1635865 5547239 -2517998

6 2561674 4579675 -2206039

1 1916729 6396556 -3133333

1 3581224 4649768 -2575495

8 -1038270 -0067159 -0537085

8 1123260 0070393 0795324

S19

15 0114832 -1003749 0114884

8 -0285513 -2055529 1067292

8 0819237 -1501823 -1237749

1 1020689 -2447329 -1180950

6 -3806018 -0335097 0225852

6 -3453771 -1672562 0455988

6 -5032617 -0059511 -0395522

6 -4313198 -2701264 0064767

6 -5886263 -1094024 -0779848

6 -5530704 -2423149 -0555105

6 3811452 0232848 -0181274

6 4631609 -0186853 -1238254

6 4004940 -0342297 1085049

6 5627319 -1142916 -1033070

6 5001243 -1297418 1282769

6 5820836 -1702988 0228363

1 4489101 0231226 -2228396

1 3390723 -0033370 1921411

1 6605182 -2432700 0391346

1 -2522151 -1917929 0954943

1 -5319757 0969343 -0584879

1 -6195658 -3226380 -0846461

6 -7170227 -0762738 -1494056

6 -3886370 -4129227 0294523

9 -3375744 -4303535 1529978

9 -8071935 -1762605 -1402040

9 -7744637 0353895 -0991879

9 -6960922 -0534896 -2810620

9 -4916191 -4992558 0152142

9 -2929374 -4502811 -0585480

6 6460219 -1617890 -2195624

6 5177464 -1935157 2638016

9 6590728 -0662613 -3141757

9 7700441 -1980790 -1805612

9 5903014 -2694329 -2795496

9 6477477 -2202065 2892593

9 4719773 -1144732 3630694

9 4511363 -3107660 2719508

-----------------------------------------------------------------------------

TA (Tartaric Acid) -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-6073874288

Zero-point correction= 0115860 (HartreeParticle)

Thermal correction to Energy= 0126031

Thermal correction to Enthalpy= 0126975

Thermal correction to Gibbs Free Energy= 0079243

Sum of electronic and zero-point Energies= -607271569

Sum of electronic and thermal Energies= -607261398

Sum of electronic and thermal Enthalpies= -607260454

Sum of electronic and thermal Free Energies= -607308186

Cartesian Coordinates

6 0574579 0415351 -0502604

S20

1 0456150 0580145 -1584439

8 0561756 1634693 0211895

1 -0343398 1986682 0163826

6 -0514444 -0566568 -0054604

1 -0441014 -1456994 -0690117

8 -0313972 -0876243 1318380

1 -0722026 -1732551 1499540

6 -1906381 0052577 -0194499

8 -2141600 1242532 -0297202

8 -2872829 -0878750 -0125302

1 -3726348 -0411312 -0141779

6 1944569 -0252955 -0298044

8 2227875 -1297408 -0834952

8 2775831 0417720 0505510

1 2290214 1203243 0824842

-----------------------------------------------------------------------------

[Rh2(OAc)4] -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-11331299337

Zero-point correction= 0210586 (HartreeParticle)

Thermal correction to Energy= 0232369

Thermal correction to Enthalpy= 0233313

Thermal correction to Gibbs Free Energy= 0154814

Sum of electronic and zero-point Energies= -1132919348

Sum of electronic and thermal Energies= -1132897564

Sum of electronic and thermal Enthalpies= -1132896620

Sum of electronic and thermal Free Energies= -1132975120

Cartesian Coordinates

45 0003069 -0003793 1193282

45 0003729 -0003149 -1193183

8 -1450862 1460339 -1133841

6 -1864590 1866559 0000248

8 -1453043 1458238 1134241

6 -2962888 2903965 -0001174

1 -3930253 2392537 -0051333

1 -2930879 3491640 0917148

1 -2872873 3547269 -0877862

8 1457667 -1465780 -1133762

6 1870909 -1872504 0000369

8 1458534 -1464929 1134355

6 2969505 -2909365 -0001168

1 2941110 -3493649 0919396

1 2876146 -3556046 -0875042

1 3936319 -2397541 -0057371

8 1466632 1451296 -1132943

6 1872142 1865055 0001364

8 1464556 1452061 1135161

6 2907563 2965095 0001304

1 3509165 2919207 0910077

1 3537553 2890849 -0886340

1 2393449 3932024 -0023584

8 -1456712 -1461346 1132751

S21

6 -1869277 -1868099 -0001644

8 -1457605 -1459209 -1135340

6 -2966244 -2906849 0000406

1 -2961204 -3467055 -0935252

1 -2848480 -3575978 0854417

1 -3932023 -2399382 0098080

-----------------------------------------------------------------------------

N2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-1095207184

Zero-point correction= 0005600 (HartreeParticle)

Thermal correction to Energy= 0007961

Thermal correction to Enthalpy= 0008905

Thermal correction to Gibbs Free Energy= -0012849

Sum of electronic and zero-point Energies= -109515118

Sum of electronic and thermal Energies= -109512758

Sum of electronic and thermal Enthalpies= -109511813

Sum of electronic and thermal Free Energies= -109533567

Cartesian Coordinates

7 0000000 0000000 0552646

7 0000000 0000000 -0552646

-----------------------------------------------------------------------------

4 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-17408191398

Zero-point correction= 0369815 (HartreeParticle)

Thermal correction to Energy= 0405156

Thermal correction to Enthalpy= 0406101

Thermal correction to Gibbs Free Energy= 0297567

Sum of electronic and zero-point Energies= -1740449324

Sum of electronic and thermal Energies= -1740413983

Sum of electronic and thermal Enthalpies= -1740413039

Sum of electronic and thermal Free Energies= -1740521573

Cartesian Coordinates

6 2291966 0505940 2107405

8 1045030 0709546 1931860

45 0164960 0105913 0159621

8 0684491 1915855 -0727315

6 1829080 2024172 -1278037

8 2712942 1115808 -1357598

45 2323194 -0732347 -0519228

8 1814488 -2535680 0357907

6 0683780 -2650834 0922924

8 -0208026 -1742741 1010614

8 -0560241 -0557320 -1667951

6 0231761 -1136322 -2479640

8 1468136 -1361793 -2289229

8 3077491 -0062752 1287826

S22

6 -2134179 0858336 0949513

6 -2004456 2323144 0652661

8 -1583640 3130367 1456183

8 -2394019 2624096 -0594731

6 -2189574 3997451 -0974180

1 -2577419 4076447 -1989404

1 -2729363 4666890 -0301004

1 -1123976 4231516 -0945732

7 -1841213 0662347 2252329

7 -1555515 0483256 3326252

6 -3121082 -0109865 0373721

6 -3686046 -1117407 1175084

6 -3495676 -0041158 -0978684

6 -4601148 -2023586 0644043

1 -3418571 -1204316 2223314

6 -4420509 -0945133 -1498212

1 -3055890 0708522 -1618882

6 -4978116 -1941334 -0696427

1 -5023841 -2790538 1286595

1 -4700226 -0869254 -2545317

1 -5695836 -2643706 -1109726

6 2880996 1012163 3404226

1 2210717 0777134 4233912

1 3867084 0578403 3571202

1 2971438 2102031 3350491

6 -0351802 -1568537 -3806525

1 -0298008 -0727869 -4506866

1 0222156 -2398625 -4220338

1 -1400421 -1844278 -3683855

6 2154049 3365084 -1899400

1 1458332 3561337 -2720992

1 2018386 4154468 -1154939

1 3176915 3376077 -2275353

6 0355179 -3980799 1563194

1 1129412 -4714618 1339838

1 0275987 -3849339 2646796

1 -0615284 -4330927 1201961

-----------------------------------------------------------------------------

(4-5)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-3985785 cm-1)

Electronic energy=-1740801225

Zero-point correction= 0367371 (HartreeParticle)

Thermal correction to Energy= 0402618

Thermal correction to Enthalpy= 0403562

Thermal correction to Gibbs Free Energy= 0297458

Sum of electronic and zero-point Energies= -1740433854

Sum of electronic and thermal Energies= -1740398607

Sum of electronic and thermal Enthalpies= -1740397663

Sum of electronic and thermal Free Energies= -1740503767

Cartesian Coordinates

6 2112548 0980327 2044796

8 0851965 0948000 1838426

S23

45 0124715 0049052 0117178

8 0407107 1828098 -0931916

6 1537044 2061752 -1478205

8 2553132 1306497 -1461557

45 2449406 -0488475 -0444324

8 2212529 -2257683 0616985

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6 -1949875 0542706 0575583

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6 -2388932 3796500 -1019476

1 -2719334 3903843 -2052209

1 -3039174 4357402 -0344169

1 -1360200 4143219 -0906062

7 -1889638 0374673 2344219

7 -1583198 -0064670 3315463

6 -3090834 -0321031 0188924

6 -2890665 -1699312 -0019840

6 -4392193 0204156 0039102

6 -3958081 -2520721 -0374967

1 -1897620 -2109523 0106029

6 -5452317 -0617838 -0327604

1 -4568930 1261986 0199777

6 -5237067 -1983645 -0533618

1 -3790871 -3582106 -0532687

1 -6446598 -0197624 -0445692

1 -6066353 -2626603 -0815109

6 2563301 1707474 3292886

1 1941372 1413763 4141653

1 3613541 1498485 3497047

1 2430283 2783974 3144391

6 0038135 -2044202 -3686870

1 -0055356 -1261163 -4447071

1 0765920 -2778989 -4033360

1 -0943525 -2502270 -3553393

6 1666804 3385218 -2202732

1 0800266 3541450 -2849934

1 1685292 4196231 -1467352

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6 0992930 -3780438 1979881

1 1857468 -4419616 1801073

1 0940537 -3531007 3044588

1 0070635 -4305794 1719511

-----------------------------------------------------------------------------

5 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-16313083925

Zero-point correction= 0360004 (HartreeParticle)

S24

Thermal correction to Energy= 0393235

Thermal correction to Enthalpy= 0394180

Thermal correction to Gibbs Free Energy= 0291221

Sum of electronic and zero-point Energies= -1630948388

Sum of electronic and thermal Energies= -1630915157

Sum of electronic and thermal Enthalpies= -1630914213

Sum of electronic and thermal Free Energies= -1631017171

Cartesian Coordinates

6 1539901 0942109 2342779

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45 -0000482 0078654 0006323

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6 1803193 2037532 -1206413

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6 -1948662 0608236 0054332

6 -2197090 2055137 0273983

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8 -2269960 2733507 -0881033

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1 -2426594 4543300 -1773245

1 -3233144 4452878 -0173041

1 -1456654 4551497 -0265079

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6 -2970717 -1580453 -0480038

6 -4369251 0189193 0460190

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1 -2006340 -1913830 -0837373

6 -5463347 -0660427 0429598

1 -4470661 1190599 0864772

6 -5323021 -1958822 -0078471

1 -3987004 -3415816 -0938993

1 -6427944 -0318878 0792163

1 -6185566 -2618613 -0113750

6 1690936 1620373 3687063

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1 2734008 1608542 4003315

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6 0724904 -2082969 -3696896

1 0520496 -1307796 -4442147

1 1620088 -2635349 -3982390

1 -0141263 -2749163 -3671287

6 2131564 3358892 -1869639

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1 3130433 3324882 -2305318

6 0284401 -3769506 1997784

1 1071217 -4513210 1867340

S25

1 0198943 -3531453 3063438

1 -0678552 -4161491 1664706

-----------------------------------------------------------------------------

(5-6)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1480310 cm-1)

Electronic energy=-21468169509

Zero-point correction= 0522932 (HartreeParticle)

Thermal correction to Energy= 0566531

Thermal correction to Enthalpy= 0567475

Thermal correction to Gibbs Free Energy= 0439427

Sum of electronic and zero-point Energies= -2146294019

Sum of electronic and thermal Energies= -2146250420

Sum of electronic and thermal Enthalpies= -2146249476

Sum of electronic and thermal Free Energies= -2146377523

Cartesian Coordinates

6 -0730684 0213275 -0529911

6 -1375916 -1111184 -0795806

8 -1756519 -1919863 0033164

45 1294842 -0034113 -0091202

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6 -1704506 -2694269 -2511007

1 -1623166 -2709184 -3597377

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1 -0993894 -3390957 -2061981

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6 -2601585 0981884 1818076

8 -2707698 2171975 2037398

8 -3632562 0133638 1597909

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1 -0572015 0813371 1981678

6 -1372418 1415362 -1019006

6 -2653306 1382057 -1629999

6 -0729150 2669407 -0882452

6 -3241169 2542944 -2114419

1 -3175149 0437534 -1733784

6 -1328334 3828493 -1360962

1 0233331 2709203 -0391640

6 -2578012 3768072 -1982812

1 -4216026 2498264 -2590386

S26

1 -0823658 4783165 -1248483

1 -3040694 4676026 -2359635

6 -4942708 0718377 1580342

1 -5271132 0883245 2614227

1 -4886870 1700369 1099436

6 -5894002 -0203338 0850541

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6 -7240965 0171285 0749755

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1 -4436613 -1706883 0350040

6 -8154782 -0638160 0077284

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6 -7733222 -1837376 -0503075

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6 2301216 2855750 3009447

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1 1746017 2477836 3874371

1 3297485 3161301 3328787

-----------------------------------------------------------------------------

6 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-21468369648

Zero-point correction= 0526055 (HartreeParticle)

Thermal correction to Energy= 0569334

Thermal correction to Enthalpy= 0570278

Thermal correction to Gibbs Free Energy= 0443995

Sum of electronic and zero-point Energies= -2146310910

Sum of electronic and thermal Energies= -2146267631

Sum of electronic and thermal Enthalpies= -2146266687

Sum of electronic and thermal Free Energies= -2146392970

Cartesian Coordinates

6 -1015897 0331991 -0144763

6 -1563707 -0891417 -0774249

8 -1873126 -1885986 -0116067

45 1226159 -0086408 -0066294

8 1753912 1448858 -1350172

6 2987962 1706363 -1538878

8 3975392 1110531 -1008420

S27

45 3620890 -0463197 0287345

8 3087841 -2021336 1569006

6 1868822 -2268279 1787024

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6 -1968372 -2103342 -2745421

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6 -1571306 4100582 -0155157

1 -1230925 2637227 1348217

6 -1696926 4379712 -1514158

1 -1675136 3525003 -3493335

1 -1635907 4900498 0577495

1 -1866166 5396347 -1856529

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1 -4945213 0153094 2635750

1 -5118474 1577059 1594532

6 -5870761 -0252610 0709917

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6 -6453791 -2201858 -0601156

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1 -7408319 1251704 0870568

6 -7726271 -1674470 -0832949

1 -6179674 -3165224 -1021508

1 -9053022 -0010715 -0481123

1 -8444189 -2225958 -1433034

6 1536306 -3421524 2709613

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1 1961897 -2490254 -3942530

1 3494380 -3202854 -3347091

6 3302157 2820634 -2514652

1 3556866 2379796 -3484433

1 2437334 3472740 -2640364

S28

1 4168420 3387175 -2167255

6 2342667 2322598 3390585

1 2139062 3336337 3031161

1 1529640 2044082 4066513

1 3294703 2309539 3920719

-----------------------------------------------------------------------------

(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-9958299 cm-1)

Electronic energy=-21468304255

Zero-point correction= 0521830 (HartreeParticle)

Thermal correction to Energy= 0564762

Thermal correction to Enthalpy= 0565706

Thermal correction to Gibbs Free Energy= 0439119

Sum of electronic and zero-point Energies= -2146308596

Sum of electronic and thermal Energies= -2146265664

Sum of electronic and thermal Enthalpies= -2146264720

Sum of electronic and thermal Free Energies= -2146391306

Cartesian Coordinates

6 -0378530 1615399 -0595021

6 0253096 2199167 -1775320

8 -0120783 1766560 -2904508

45 1185938 -0049740 -0089065

8 2610484 1259713 0635422

6 3703942 0787674 1091960

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45 2716588 -1875710 0468829

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6 0170939 -2752234 -0675742

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6 3050723 -0803056 -2218074

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8 0389848 -0295818 1814742

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1 1229456 3869233 -3597171

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6 -2830859 1395953 -1211239

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1 -1028686 1025662 -2330033

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6 -0675876 2348584 0661348

6 0045480 3493120 1051556

6 -1680037 1882009 1531207

6 -0245997 4147612 2246566

1 0840557 3867368 0421796

6 -1973089 2545791 2720490

S29

1 -2226386 0975182 1293394

6 -1259422 3686475 3088061

1 0325155 5031593 2517502

1 -2758648 2161211 3365752

1 -1485603 4204262 4015594

6 -0860599 -3746362 -1163482

1 -1033452 -3595121 -2233553

1 -1810716 -3574819 -0649502

1 -0519359 -4766306 -0987989

6 0250585 -1281508 3969774

1 -0518652 -2060820 3934190

1 -0221358 -0339032 4250404

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6 -5120128 0854223 -0972688

1 -5374033 1120663 -2002183

1 -5205143 1751331 -0355002

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6 -6565308 -1178056 -1341521

6 -6139018 -0451956 0922233

6 -7337551 -2234961 -0858235

1 -6433797 -1047621 -2412741

6 -6907596 -1509007 1407806

1 -5675961 0246299 1614888

6 -7508575 -2401867 0517172

1 -7806667 -2924754 -1553609

1 -7042527 -1633317 2478203

1 -8111858 -3222475 0894442

-----------------------------------------------------------------------------

TA(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8724055 cm-1)

Electronic energy=-27542413691

Zero-point correction= 0638723 (HartreeParticle)

Thermal correction to Energy= 0693697

Thermal correction to Enthalpy= 0694641

Thermal correction to Gibbs Free Energy= 0536876

Sum of electronic and zero-point Energies= -2753602646

Sum of electronic and thermal Energies= -2753547672

Sum of electronic and thermal Enthalpies= -2753546728

Sum of electronic and thermal Free Energies= -2753704493

Cartesian Coordinates

6 2681524 -1567741 -0030922

6 2774371 -2645076 -1003605

8 3108654 -2339945 -2185152

45 0344510 -1075666 -0209277

S30

8 -0282265 -2830496 0657549

6 -1531074 -3023543 0822912

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45 -2011272 -0431753 -0392574

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6 -0113345 1608338 -1401437

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6 -0744099 0380611 2089279

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6 -0670497 1035390 3452459

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1 6560482 1270890 0601274

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S31

6 6310082 5437643 -1202229

1 6629748 3586623 -2257991

6 5726879 5230977 1135380

1 5600311 3220430 1898745

6 5985191 6030460 0019164

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6 -6926894 1260366 0198888

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1 -5622201 0124042 1078517

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1 -6390487 2728914 -1259716

8 -5770605 3313189 0649455

1 -5209735 4003114 0270773

6 -4595368 1691215 -0678029

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1 -2827940 2199112 -1234928

6 -8246782 1951351 0576773

8 -8900317 2564828 -0232961

8 -8606715 1802617 1857165

1 -7902706 1282548 2291008

-----------------------------------------------------------------------------

(R)-PPA(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-9881507 cm-1)

Electronic energy=-53694160703

Zero-point correction= 0987729 (HartreeParticle)

Thermal correction to Energy= 1074622

Thermal correction to Enthalpy= 1075566

Thermal correction to Gibbs Free Energy= 0849473

Sum of electronic and zero-point Energies= -5368428341

Sum of electronic and thermal Energies= -5368341448

Sum of electronic and thermal Enthalpies= -5368340504

Sum of electronic and thermal Free Energies= -5368566597

Cartesian Coordinates

7 -5437876 0221282 1404694

6 -6837565 0600838 1396054

8 -6955342 1768972 0756348

6 -5097648 -1236043 1301056

8 -7703107 -0036104 1937393

1 -4889335 0794843 0751515

45 -2828755 -1011881 0569010

45 -0605536 -0581513 -0362281

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8 -0307486 0734645 1267327

8 0086230 -2130538 0826768

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8 -3093688 -2361355 -0961388

S32

8 -1065885 -1892083 -1868601

6 -2178080 -2504869 -1835113

6 -2704776 1206455 -1356564

6 -1239590 0916932 2132060

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6 -6013188 -3424406 0419597

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1 -7689223 -4086298 -2477003

6 -4856212 -1590820 2682797

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1 -4189904 -4177716 4476536

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6 -10217249 0498064 -2034224

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6 -0134902 -3838406 2454803

1 0631922 -3416272 3111191

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1 0030931 1594792 3720527

1 -0876267 2877556 2914564

1 -1720117 1781734 4038116

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6 6234671 3898995 1477652

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6 4046436 3743052 0393222

S33

6 4441371 2468525 -0106498

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1 9019191 4601644 3333991

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6 2701213 4312707 0119614

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6 2126761 4270530 -1159440

6 0740202 5515542 0907772

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1 2399149 4962764 2154035

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S34

9 0494942 -4803809 -0649273

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6 -0049511 6124609 2034168

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9 0806988 5872477 -3525464

9 0621106 3710603 -3454684

-----------------------------------------------------------------------------

((6-7))Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6660393 cm-1)

Electronic energy=-27542415494

Zero-point correction= 0637863 (HartreeParticle)

Thermal correction to Energy= 0691303

Thermal correction to Enthalpy= 0692247

Thermal correction to Gibbs Free Energy= 0545018

Sum of electronic and zero-point Energies= -2753603686

Sum of electronic and thermal Energies= -2753550247

Sum of electronic and thermal Enthalpies= -2753549302

Sum of electronic and thermal Free Energies= -2753696531

Cartesian Coordinates

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S35

6 -2760601 3204335 0767310

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S36

-----------------------------------------------------------------------------

TA((6-7))Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2129487 cm-1)

Electronic energy=-33616543545

Zero-point correction= 0755814 (HartreeParticle)

Thermal correction to Energy= 0821226

Thermal correction to Enthalpy= 0822171

Thermal correction to Gibbs Free Energy= 0644312

Sum of electronic and zero-point Energies= -3360898540

Sum of electronic and thermal Energies= -3360833128

Sum of electronic and thermal Enthalpies= -3360832184

Sum of electronic and thermal Free Energies= -3361010043

Cartesian Coordinates

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S37

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S38

6 8527503 2749879 -0491443

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1 9099955 1036196 -0980541

-----------------------------------------------------------------------------

(6-7)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6222485 cm-1)

Electronic energy=-53693945293

Zero-point correction= 0987340 (HartreeParticle)

Thermal correction to Energy= 1074053

Thermal correction to Enthalpy= 1074998

Thermal correction to Gibbs Free Energy= 0852508

Sum of electronic and zero-point Energies= -5368407189

Sum of electronic and thermal Energies= -5368320476

Sum of electronic and thermal Enthalpies= -5368319532

Sum of electronic and thermal Free Energies= -5368542021

Cartesian Coordinates

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S39

6 -0181742 5177152 0455708

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1 -8415569 1166513 -3391652

S40

6 -7904390 -3960079 1575301

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-----------------------------------------------------------------------------

(6-7)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-3995958 cm-1)

Electronic energy=-59768113872

Zero-point correction= 1104522 (HartreeParticle)

Thermal correction to Energy= 1203152

Thermal correction to Enthalpy= 1204096

S41

Thermal correction to Gibbs Free Energy= 0951900

Sum of electronic and zero-point Energies= -5975706865

Sum of electronic and thermal Energies= -5975608235

Sum of electronic and thermal Enthalpies= -5975607291

Sum of electronic and thermal Free Energies= -5975859487

Cartesian Coordinates

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S42

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S43

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-----------------------------------------------------------------------------

7 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-10137031797

Zero-point correction= 0313425 (HartreeParticle)

S44

Thermal correction to Energy= 0333368

Thermal correction to Enthalpy= 0334312

Thermal correction to Gibbs Free Energy= 0260547

Sum of electronic and zero-point Energies= -1013389755

Sum of electronic and thermal Energies= -1013369812

Sum of electronic and thermal Enthalpies= -1013368868

Sum of electronic and thermal Free Energies= -1013442633

Cartesian Coordinates

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-----------------------------------------------------------------------------

7 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-10136928918

Zero-point correction= 0313090 (HartreeParticle)

S45

Thermal correction to Energy= 0333403

Thermal correction to Enthalpy= 0334347

Thermal correction to Gibbs Free Energy= 0259966

Sum of electronic and zero-point Energies= -1013379802

Sum of electronic and thermal Energies= -1013359489

Sum of electronic and thermal Enthalpies= -1013358545

Sum of electronic and thermal Free Energies= -1013432926

Cartesian Coordinates

6 -1966382 0359828 0287872

6 -2163797 1705424 0240034

8 -3347655 2306607 -0039702

8 -1169845 2571603 0470570

6 -1039012 3675264 -0446918

1 -0198898 4261822 -0074145

1 -1944046 4286354 -0459392

1 -0813218 3295358 -1446381

7 -0635157 -0132214 0319623

6 0328638 0195637 -0593877

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1 -0337223 -0709709 1094143

6 -3056268 -0635024 0240898

6 -4312491 -0403252 0841865

6 -2854633 -1877120 -0393951

6 -5329233 -1356334 0774732

1 -4480634 0511711 1403036

6 -3869064 -2829141 -0449331

1 -1891530 -2083594 -0849289

6 -5116510 -2573447 0126824

1 -6284439 -1151709 1250582

1 -3686661 -3775646 -0950978

1 -5906257 -3317280 0080802

6 2618207 -0170196 -1108539

1 2537926 0843481 -1514143

1 2555774 -0865747 -1953298

6 3901507 -0369521 -0341782

6 4074141 0196293 0928568

6 4957325 -1087810 -0912403

6 5280160 0045767 1611187

1 3253633 0743476 1382867

6 6169698 -1231412 -0234224

1 4830597 -1539950 -1893177

6 6333448 -0665788 1030316

1 5399870 0485228 2597580

1 6980365 -1792395 -0690554

1 7273167 -0781155 1562850

1 -3963764 1636324 -0372913

-----------------------------------------------------------------------------

(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1104784 cm-1)

Electronic energy=-21467973913

Zero-point correction= 0524914 (HartreeParticle)

S46

Thermal correction to Energy= 0567708

Thermal correction to Enthalpy= 0568653

Thermal correction to Gibbs Free Energy= 0442659

Sum of electronic and zero-point Energies= -2146272477

Sum of electronic and thermal Energies= -2146229683

Sum of electronic and thermal Enthalpies= -2146228739

Sum of electronic and thermal Free Energies= -2146354732

Cartesian Coordinates

6 3403513 -2201751 -0845733

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45 1738919 -0129892 0362952

8 3359321 0443495 1472143

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1 0699147 -4441351 2686956

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6 -1307224 1563144 2841168

6 -2701380 1193629 0904937

6 -1742236 2880349 2888803

1 -0583253 1199203 3559427

6 -3133407 2519744 0963472

1 -3090320 0572970 0102126

6 -2660978 3378244 1954846

1 -1359571 3532100 3670573

1 -3848281 2874658 0225078

1 -3003363 4407781 2007034

6 -5228791 -2178916 -0708726

1 -5247040 -2852618 -1566290

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6 -6239311 -0517931 -2309260

6 -6350906 -0056888 0063510

6 -6906596 0678073 -2575514

1 -5939364 -1165403 -3129673

S47

6 -7011567 1141531 -0203627

1 -6131819 -0342518 1088095

6 -7291398 1509547 -1522253

1 -7124991 0959709 -3601320

1 -7310333 1785943 0617522

1 -7810366 2441316 -1727501

6 4049574 -3565491 -0945723

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6 -0805370 -0972447 -3115014

1 -1767300 -0975363 -2598910

1 -0850811 -0325740 -3992535

1 -0590030 -1990499 -3457769

-----------------------------------------------------------------------------

TA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-751127 cm-1)

Electronic energy=-27542177098

Zero-point correction= 0641985 (HartreeParticle)

Thermal correction to Energy= 0696556

Thermal correction to Enthalpy= 0697500

Thermal correction to Gibbs Free Energy= 0541765

Sum of electronic and zero-point Energies= -2753575724

Sum of electronic and thermal Energies= -2753521154

Sum of electronic and thermal Enthalpies= -2753520210

Sum of electronic and thermal Free Energies= -2753675945

Cartesian Coordinates

6 1707046 -2129316 -2338884

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45 0119256 -1704749 0062256

8 1127729 -3256488 0944150

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8 1227920 1092068 -0898455

6 -0016619 1006286 -1124035

8 -0754897 -0004074 -0874697

8 -0199758 -0852023 1929601

6 0628874 -0053122 2432376

8 1738036 0295589 1870143

8 2570054 -1333776 -1845751

6 -3398259 -1460810 -0055026

6 -2802845 -2699297 -0363472

8 -2225753 -3493408 0388906

S48

8 -2902856 -2982112 -1745042

6 -2253664 -4179654 -2190581

1 -2607964 -4345170 -3210158

1 -1168357 -4059046 -2180233

1 -2533958 -5018822 -1551248

7 -3539678 -0611347 -1255838

6 -4873444 -0014761 -1563942

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8 -4665809 1196661 -2072777

1 -2797176 0109272 -1271303

1 -3318218 -1290306 -2014895

6 -3533434 -0827957 1236105

6 -3395304 -1575807 2433090

6 -3837715 0547407 1370581

6 -3556861 -0975079 3674208

1 -3143790 -2626383 2361450

6 -3998377 1140075 2623996

1 -3952425 1182384 0495985

6 -3860266 0388437 3789847

1 -3448432 -1582674 4569562

1 -4240674 2198576 2679899

1 -3997839 0846444 4765161

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1 -5543130 2550822 -3303532

1 -6637379 1253752 -2741007

6 -6321392 2849104 -1309846

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6 -7160274 2343211 -0306056

6 -6304263 5001671 -0189642

1 -5250843 4581201 -2020987

6 -7562948 3161420 0748827

1 -7486850 1308766 -0350891

6 -7136879 4490470 0807899

1 -5974504 6035558 -0148838

1 -8210488 2761687 1523226

1 -7455606 5126985 1628209

6 2047428 -2758684 -3670791

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1 -0743933 0469571 3986314

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1 0683584 1553614 3860214

6 3068669 -4321959 1811973

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6 -0687983 2231343 -1708657

1 -1475869 1945661 -2409823

1 -1151121 2799591 -0894639

1 0045695 2867246 -2204644

6 6574889 2059373 -0534220

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8 5827756 2166740 -1730298

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S49

1 6434165 2268646 1587753

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6 7786734 3000434 -0635012

8 8600123 3087707 0253618

8 7865304 3687903 -1779851

1 7079712 3450462 -2309469

-----------------------------------------------------------------------------

(R)-PPA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-650225 cm-1)

Electronic energy=-53693897274

Zero-point correction= 0990405 (HartreeParticle)

Thermal correction to Energy= 1077338

Thermal correction to Enthalpy= 1078282

Thermal correction to Gibbs Free Energy= 0851532

Sum of electronic and zero-point Energies= -5368399323

Sum of electronic and thermal Energies= -5368312390

Sum of electronic and thermal Enthalpies= -5368311445

Sum of electronic and thermal Free Energies= -5368538195

Cartesian Coordinates

6 2392666 0360472 0901233

8 3070084 -0686140 0625161

45 2230135 -2124565 -0704336

8 1327465 -3085225 0944461

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8 6780063 0017414 2590424

1 5025233 -0785721 1326354

1 5311218 -2294997 1965952

S50

6 6131831 -1493253 -1120279

6 6151857 -2081842 -2409575

6 6570790 -0152712 -1020152

6 6591236 -1366231 -3515115

1 5798995 -3099376 -2521328

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1 6567187 0366692 -0065387

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1 7379426 0508381 -4266928

6 7940161 0640227 3255534

1 7519551 1056359 4171789

1 8646130 -0156003 3495793

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1 7510007 3323696 3357374

6 10013502 2345673 0562484

1 9725496 0315268 1226658

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1 8501588 5079204 1915643

1 10713399 2068992 -0220082

1 10104049 4454538 0121962

6 3065103 1425858 1741127

1 2334147 1932943 2371764

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6 -0511582 -4060647 -3404557

1 0254363 -4673655 -3880543

1 -1203481 -4712110 -2863735

1 -1088714 -3510371 -4149858

6 -0366070 -3376660 2599931

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6 -7733423 0809067 1557182

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6 -6041013 -0737954 0703994

6 -5365050 0382337 0143449

6 -5840917 1681436 0226176

6 -7033563 1924816 0991382

1 -7768971 -1336280 1804989

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6 -2904780 3978026 -0603607

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6 -5626040 3656316 -1409155

1 -2865677 5649245 -1929570

6 -7435933 4349366 -2886221

6 -6943260 3498447 -1921481

S51

1 -8442776 4204424 -3266530

1 -7560620 2688356 -1552363

6 -6641607 5404828 -3392714

6 -5354963 5571958 -2936540

1 -7045275 6070851 -4149298

1 -4727424 6366395 -3331483

6 -8675677 3416825 1999656

6 -7531678 3230668 1255229

1 -9032559 4424259 2192288

1 -6994608 4089594 0871564

6 -9386856 2310703 2521749

6 -8920151 1035209 2306364

1 -10290732 2472859 3101102

1 -9445410 0177385 2717752

8 -3140915 2028866 0798244

8 -4169063 0139616 -0531610

15 -2757530 0590351 0145822

8 -1689067 0603123 -0888186

8 -2524340 -0281241 1432583

1 -1753046 -0924784 1320409

6 -1486149 4118131 -0174936

6 -0451521 4065543 -1118902

6 -1166093 4320656 1172835

6 0873470 4231707 -0718447

6 0161077 4499197 1563793

6 1185955 4466341 0620384

6 -5495968 -2116869 0590376

6 -5378411 -2913045 1737471

6 -5112874 -2657974 -0645921

6 -4891228 -4218097 1650179

6 -4639302 -3967101 -0726901

6 -4523171 -4756179 0418069

1 -5650062 -2505036 2704695

1 -5180207 -2056971 -1544650

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1 -1953254 4353093 1917149

1 2214829 4618627 0926059

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9 1575204 3942511 -2969895

9 1581099 5453166 3200311

9 -0519897 5197227 3723285

9 0791247 3469174 3599368

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6 -4682050 -5021497 2905527

6 -4312045 -4560214 -2072748

9 -5565131 -4689587 3870269

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9 -3442621 -4814703 3422069

9 -3358265 -5518518 -1974035

9 -5395104 -5144944 -2632086

9 -3869179 -3630271 -2940916

-----------------------------------------------------------------------------

S52

TA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-499597 cm-1)

Electronic energy=-27542202655

Zero-point correction= 0642154 (HartreeParticle)

Thermal correction to Energy= 0696806

Thermal correction to Enthalpy= 0697750

Thermal correction to Gibbs Free Energy= 0542073

Sum of electronic and zero-point Energies= -2753578111

Sum of electronic and thermal Energies= -2753523460

Sum of electronic and thermal Enthalpies= -2753522515

Sum of electronic and thermal Free Energies= -2753678193

Cartesian Coordinates

6 -1177050 -0444000 3064220

8 -0012192 -0415422 2553494

45 0186497 -0147397 0525506

8 0119762 -2223081 0252643

6 -0979913 -2819136 0137293

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45 -2223528 -0164266 0372217

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6 -1065946 2458580 0736642

8 0065743 1884069 0786640

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6 -0873680 0125956 -2203511

8 -2025861 0019707 -1691176

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1 3262707 1199261 -2407062

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6 -7233058 0273774 -0184299

1 -7141337 0505492 0886940

8 -6594102 1252868 -0979999

S53

1 -5659746 1278551 -0720502

6 -6691336 -1143156 -0404161

1 -7233008 -1812065 0279027

8 -6891662 -1502458 -1761242

1 -6750543 -2454835 -1842701

6 -5195611 -1228325 -0095662

8 -4522973 -0230629 0181926

8 -4724848 -2451708 -0204666

1 -3732335 -2483281 -0070562

6 -8734631 0286439 -0515057

8 -9510838 -0465549 0024360

8 -9098632 1200529 -1421018

1 -8284768 1656550 -1710231

6 -1264575 -0556528 4568597

1 -1229839 0450638 4997771

1 -2206011 -1023044 4861570

1 -0414664 -1121033 4955150

6 -1077325 3957024 0923702

1 -1032364 4177630 1995555

1 -0194080 4394129 0453986

1 -1992837 4387105 0515912

6 -0976989 -4316658 -0051076

1 -1536698 -4788867 0761906

1 -1480467 -4569671 -0989058

1 0045526 -4691989 -0066232

6 -0779461 0284646 -3703255

1 -0464055 1307027 -3936757

1 -0025147 -0399575 -4100635

1 -1745936 0095269 -4169657

6 5918524 -1725505 -2031469

1 6292956 -1667222 -3057229

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6 9108306 -1702105 0853393

1 7549168 -1865388 2334760

1 10432522 -1530939 -0839939

1 9912298 -1705649 1583936

-----------------------------------------------------------------------------

(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-708180 cm-1)

Electronic energy=-21468005889

Zero-point correction= 0525340 (HartreeParticle)

Thermal correction to Energy= 0568064

Thermal correction to Enthalpy= 0569008

Thermal correction to Gibbs Free Energy= 0443056

Sum of electronic and zero-point Energies= -2146275249

Sum of electronic and thermal Energies= -2146232525

Sum of electronic and thermal Enthalpies= -2146231580

S54

Sum of electronic and thermal Free Energies= -2146357533

Cartesian Coordinates

6 -2970566 -0846682 2527990

8 -1747172 -0691502 2207390

45 -1283975 -0327310 0236679

8 -1132842 -2363227 -0094819

6 -2177843 -3019834 -0397925

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45 -3619239 -0513581 -0275622

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6 -2749401 2177944 0358358

8 -1588913 1688223 0538703

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6 -1949763 -0006505 -2606938

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6 -2904587 3660559 0602363

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1 -1990362 4181857 0312856

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1 -1014952 -4750851 -0906467

6 -1636030 0215876 -4067329

1 -1439463 1280397 -4235183

S55

1 -0738271 -0343585 -4341776

1 -2479388 -0088330 -4686950

6 4786516 -1300099 -1725548

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1 5685059 -2072209 2785399

1 9031888 -1218039 0221536

1 8131123 -1768453 2471650

-----------------------------------------------------------------------------

(R)-PPA(6-8)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-414624 cm-1)

Electronic energy=-53693946481

Zero-point correction= 0990776 (HartreeParticle)

Thermal correction to Energy= 1077595

Thermal correction to Enthalpy= 1078539

Thermal correction to Gibbs Free Energy= 0851928

Sum of electronic and zero-point Energies= -5368403872

Sum of electronic and thermal Energies= -5368317053

Sum of electronic and thermal Enthalpies= -5368316109

Sum of electronic and thermal Free Energies= -5368542720

Cartesian Coordinates

6 -1184741 -2415891 1866165

8 -2361106 -1963161 1692463

45 -2686130 -0604460 0187532

8 -2348374 0956315 1544484

6 -1182318 1342232 1803585

8 -0117327 0881935 1233529

45 -0307979 -0607450 -0235223

8 -0626912 -2070431 -1634805

6 -1804934 -2539905 -1776593

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8 -2876856 0746410 -1384708

6 -1824966 1207530 -1955601

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8 -0140342 -2051132 1233743

6 -6003579 -0571268 -0966090

6 -5960637 -0480573 0436701

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1 -5970135 0696521 -2557273

6 -6213895 1993856 -0987310

8 -5534727 2983365 -0932048

8 -7504875 1845197 -0769367

S56

6 -6307928 -1648862 -1883623

6 -7012915 -2810046 -1474334

6 -5933020 -1589274 -3250243

6 -7325799 -3818964 -2375999

1 -7315344 -2897810 -0439432

6 -6269389 -2599877 -4152019

1 -5312575 -0774855 -3621863

6 -6970028 -3726410 -3727027

1 -7871991 -4689275 -2020238

1 -5960755 -2506909 -5190485

1 -7227781 -4516752 -4425476

1 -4611902 0898459 -1601761

6 -6006979 -1598999 2524186

1 -6395559 -2543372 2909279

1 -4931839 -1534240 2717432

1 -6509058 -0758208 3008914

6 -1016114 -3512286 2891084

1 -1007404 -4469451 2358963

1 -0065181 -3404481 3414442

1 -1850071 -3508433 3593577

6 -1970703 -3677276 -2755475

1 -1560232 -4584737 -2303173

1 -3025257 -3826552 -2987889

1 -1398223 -3470903 -3662752

6 -0985744 2406878 2854842

1 -0432939 1980690 3698619

1 -0391960 3234308 2457811

1 -1951997 2772444 3200859

6 -2040557 2214876 -3059837

1 -2354296 1682794 -3965006

1 -2837163 2907344 -2776980

1 -1120629 2755708 -3272842

6 -8180324 2976345 -0130404

1 -8620876 3582596 -0926926

1 -7416424 3568102 0378708

6 -9225038 2453845 0815509

6 -8848456 1639444 1893395

6 -10568809 2801696 0649502

6 -9813139 1183451 2789598

1 -7804511 1356450 2005615

6 -11532336 2351193 1554721

1 -10864423 3427690 -0189134

6 -11154984 1540749 2625294

1 -9518659 0548828 3620635

1 -12573811 2628184 1418952

1 -11902909 1185412 3328539

6 7288713 3007492 0675818

6 6101668 3764257 0514799

6 4934584 3199679 0040684

6 4965762 1821963 -0314577

6 6105972 1038321 -0240630

6 7298951 1621053 0311210

1 6114906 4818493 0777432

6 6758549 -2330648 -2018470

6 5805080 -3130227 -1338442

6 4958115 -2601646 -0386636

6 5086647 -1217748 -0089690

S57

6 6037505 -0391472 -0664296

6 6880177 -0939403 -1692522

1 5739375 -4187213 -1581304

6 8572858 -0717630 -3431421

6 7796980 -0152888 -2443185

1 9260686 -0094765 -3995607

1 7874726 0908296 -2239290

6 8477767 -2098370 -3724604

6 7585632 -2884151 -3033147

1 9099780 -2530629 -4502530

1 7489121 -3942364 -3260675

6 9601357 1470980 1095250

6 8483107 0872901 0557293

1 10491613 0876917 1279337

1 8497963 -0185220 0325820

6 9600566 2848741 1416978

6 8464880 3597179 1213896

1 10491632 3307547 1834605

1 8444139 4652154 1473843

8 4184129 -0666855 0828423

8 3777344 1250287 -0770697

15 2974172 0204442 0183752

8 1985896 -0550111 -0635456

8 2443333 0981113 1440578

1 1432604 1030733 1467106

6 3950932 -3448520 0308961

6 2987785 -4154360 -0424952

6 3967872 -3574007 1703163

6 2075109 -4981636 0227631

6 3059191 -4413846 2347632

6 2115548 -5129437 1614189

6 3690388 4005394 -0077350

6 3244829 4766234 1011248

6 2954800 4043510 -1271081

6 2091661 5546258 0908216

6 1811209 4834826 -1370422

6 1369527 5590074 -0283259

1 3789554 4734109 1948250

1 3272546 3452695 -2121621

1 0475030 6196396 -0362284

1 2936723 -4037301 -1500888

1 4700703 -3028892 2286826

1 1420047 -5791184 2117491

6 3057303 -4500327 3850188

6 1011585 -5723308 -0536673

9 1093046 -5523912 -1866353

9 2622705 -5702501 4284767

9 4284976 -4294372 4370604

9 2238857 -3566220 4398495

9 1085388 -7056218 -0318562

9 -0233153 -5341814 -0148444

6 1575903 6279767 2117371

6 1078540 4927298 -2683089

9 2573229 6640796 2951638

9 0897815 7395322 1778781

9 0724049 5505188 2836555

9 -0241757 5157826 -2503174

S58

9 1553626 5935396 -3448141

9 1196745 3792373 -3407529

-----------------------------------------------------------------------------

(6-9)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-396658 cm-1)

Electronic energy=-21467888104

Zero-point correction= 0524352 (HartreeParticle)

Thermal correction to Energy= 0567526

Thermal correction to Enthalpy= 0568470

Thermal correction to Gibbs Free Energy= 0439649

Sum of electronic and zero-point Energies= -2146264459

Sum of electronic and thermal Energies= -2146221285

Sum of electronic and thermal Enthalpies= -2146220341

Sum of electronic and thermal Free Energies= -2146349162

Cartesian Coordinates

7 2353784 1083206 1383783

6 2647493 -0111798 0517335

8 3967323 -0215556 0419764

6 1155876 1905196 1080622

6 0340066 2089210 2240603

8 0769539 1233852 3283588

6 -0069707 1192834 4440328

8 1797679 -0816787 0068035

8 -0596891 2852201 2412593

8 -1820515 1504932 -0821240

6 -2950316 1585057 -1397170

8 -3798552 0641815 -1515699

45 -3350035 -1184403 -0666960

8 -2803143 -2973002 0213878

6 -1653100 -3066502 0751135

8 -0780985 -2145309 0828208

45 -1228432 -0279965 0017461

8 -2123329 0224115 1814863

6 -3371969 0029745 1962198

8 -4147727 -0527792 1121944

8 -0483217 -0863078 -1831139

6 -1251969 -1467285 -2642722

8 -2470964 -1774038 -2438573

1 2138091 0735749 2344219

1 0497391 0664451 5209072

1 -0992286 0655586 4209959

1 -0311894 2205296 4770233

6 1312602 2852647 -0010683

6 0358709 3876259 -0235964

6 2429315 2812184 -0877116

6 0531005 4797557 -1260946

1 -0503009 3929357 0415308

6 2587562 3741030 -1908166

1 3199105 2051878 -0767291

6 1643111 4743422 -2110167

1 -0214748 5577064 -1397738

1 3461244 3674622 -2551727

S59

1 1766167 5467241 -2910260

1 3223013 1636839 1425351

6 4451080 -1353450 -0387183

1 3976322 -2256115 0003146

1 4104206 -1189630 -1410111

6 5945718 -1394589 -0281521

6 6562641 -2160835 0715570

6 6740397 -0656856 -1168301

6 7952560 -2188515 0826390

1 5951598 -2740223 1403180

6 8130351 -0682606 -1058300

1 6268106 -0063763 -1947250

6 8737420 -1448401 -0060404

1 8422240 -2789105 1599585

1 8738787 -0110191 -1751977

1 9820007 -1472158 0022788

6 -3980831 0491147 3267619

1 -3751001 -0240720 4049691

1 -3540671 1448096 3555464

1 -5064047 0574780 3174330

6 -1280471 -4417792 1322876

1 -0538250 -4305506 2114537

1 -2169892 -4927968 1696334

1 -0846964 -5030431 0524906

6 -3331874 2930982 -1969502

1 -3946558 3463028 -1235399

1 -2436979 3521347 -2168995

1 -3925375 2799851 -2876212

6 -0674385 -1830565 -3993261

1 -0808807 -0981733 -4672425

1 0394760 -2030831 -3906214

1 -1197466 -2691985 -4410945

-----------------------------------------------------------------------------

TA(6-9)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-281289 cm-1)

Electronic energy=-27542078531

Zero-point correction= 0641462 (HartreeParticle)

Thermal correction to Energy= 0696368

Thermal correction to Enthalpy= 0697312

Thermal correction to Gibbs Free Energy= 0539490

Sum of electronic and zero-point Energies= -2753566391

Sum of electronic and thermal Energies= -2753511485

Sum of electronic and thermal Enthalpies= -2753510541

Sum of electronic and thermal Free Energies= -2753668363

Cartesian Coordinates

7 -4212677 1153826 -0796777

6 -3952257 -0302524 -1058037

8 -5073285 -0967565 -0808074

6 -3250379 1922675 0049256

6 -2752378 3070421 -0644461

8 -3086478 3007795 -2016714

6 -2503665 4028250 -2832716

S60

8 -2906491 -0709758 -1463331

8 -2125974 4022928 -0207025

8 -0078118 1642316 1418537

6 1023898 1676476 2046772

8 2124585 1160504 1659959

45 2165762 0207096 -0155446

8 2097306 -0750579 -2014157

6 0979182 -0801352 -2652947

8 -0100304 -0302314 -2251140

45 -0191470 0699968 -0398293

8 0362163 2445208 -1366999

6 1595410 2729551 -1477919

8 2570730 2012509 -1082712

8 -0577227 -1095582 0573872

6 0396846 -1819062 0947011

8 1633514 -1570481 0766817

1 -4129861 1645902 -1712083

1 -2908464 3879389 -3835357

1 -1416782 3921358 -2838172

1 -2767003 5020212 -2457677

6 -3488488 1837873 1483704

6 -2905338 2768418 2379973

6 -4330549 0849403 2043258

6 -3167601 2707137 3742835

1 -2257668 3534409 1976594

6 -4582630 0796893 3416389

1 -4797981 0093048 1419785

6 -4006845 1723622 4280459

1 -2713812 3446635 4398543

1 -5238202 0021038 3804266

1 -4203319 1683980 5347760

1 -5179836 1231707 -0449005

6 -4995780 -2429560 -0994738

1 -4848867 -2612764 -2061877

1 -4112706 -2776098 -0453791

6 -6268055 -3029689 -0477250

6 -7345453 -3265110 -1340112

6 -6396532 -3345433 0881840

6 -8535027 -3806615 -0852796

1 -7250701 -3026394 -2396498

6 -7585783 -3884518 1370800

1 -5562020 -3169149 1555794

6 -8656161 -4115525 0503493

1 -9364070 -3989413 -1529848

1 -7676088 -4128230 2425045

1 -9581084 -4539352 0883424

6 1933078 4036752 -2160996

1 1763733 3933632 -3238133

1 1270171 4822082 -1790957

1 2976455 4301775 -1988713

6 0998646 -1515101 -3985236

1 1354916 -2540486 -3848487

1 0001941 -1524149 -4425197

1 1697259 -1011134 -4660147

6 1038311 2419627 3362192

1 1287577 3468693 3169447

1 0049486 2379907 3821141

S61

1 1796917 2002457 4026329

6 0062911 -3086355 1704359

1 -0045909 -2841593 2766418

1 -0884511 -3498555 1352701

1 0865313 -3817829 1599350

6 6993234 -1025860 0867445

1 7105047 0057776 0718468

8 6186033 -1310556 1993486

1 5319856 -0899149 1844961

6 6454453 -1622686 -0437367

1 7125742 -1302254 -1247416

8 6420127 -3034513 -0313129

1 6205329 -3402692 -1180399

6 5042449 -1118364 -0740954

8 4430983 -0367569 0022007

8 4566286 -1606513 -1867947

1 3615493 -1324416 -2020130

6 8400715 -1586663 1128346

8 9293220 -1469439 0322862

8 8549484 -2187815 2314434

1 7679542 -2159650 2757952

-----------------------------------------------------------------------------

Type-I Transition State

re-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6363890 cm-1)

Electronic energy=-42362605561

Zero-point correction= 0774875 (HartreeParticle)

Thermal correction to Energy= 0838538

Thermal correction to Enthalpy= 0839482

Thermal correction to Gibbs Free Energy= 0665082

Sum of electronic and zero-point Energies= -4235485681

Sum of electronic and thermal Energies= -4235422018

Sum of electronic and thermal Enthalpies= -4235421074

Sum of electronic and thermal Free Energies= -4235595474

Cartesian Coordinates

6 -1112381 -2556490 0520175

6 -0110152 -3311269 -0151299

8 0450366 -2955932 -1276316

8 0335645 -4425371 0386380

6 1367086 -5175573 -0286881

1 1759476 -5854922 0468164

1 0921365 -5734975 -1112456

1 2150180 -4523080 -0670627

7 -2020010 -1940843 -0412409

6 -2762691 -2679345 -1302341

8 -2568164 -3849029 -1582191

8 -3718408 -1886137 -1850476

1 -2395580 -1032603 -0180767

6 -1679715 -3059405 1816833

6 -0830362 -3401226 2885144

6 -3065367 -3125220 2025939

6 -1351299 -3824297 4105237

S62

1 0245963 -3341537 2757934

6 -3585064 -3540758 3252981

1 -3745980 -2842236 1230796

6 -2733281 -3897302 4297599

1 -0673854 -4087923 4912975

1 -4662368 -3585832 3387247

1 -3138574 -4220207 5252286

6 -4637182 -2534397 -2765600

1 -4932749 -1740462 -3455074

1 -4097907 -3311739 -3310080

6 -5835344 -3099953 -2042910

6 -6935538 -2283033 -1751270

6 -5853181 -4439877 -1633032

6 -8040288 -2796881 -1072281

1 -6921632 -1239047 -2053558

6 -6958583 -4955264 -0954570

1 -4989842 -5065981 -1836280

6 -8054430 -4136031 -0675522

1 -8889268 -2154935 -0854599

1 -6963695 -5996076 -0643364

1 -8915844 -4538678 -0149925

1 -0432530 -1227376 0901288

6 5056046 2599913 -1660025

6 5173792 1214505 -1388106

6 4240351 0533582 -0631106

6 3160944 1291310 -0092793

6 3038331 2661194 -0233812

6 3972010 3344350 -1090139

1 6028065 0678202 -1791377

6 1163468 5244749 1911577

6 -0167128 4913424 1560036

6 -0468975 3812369 0783607

6 0614455 3022630 0297576

6 1942735 3384217 0477098

6 2240901 4472508 1371630

1 -0976922 5528178 1942760

6 3803897 5839852 2648006

6 3564303 4797176 1780023

1 4822636 6060039 2953178

1 4393123 4203591 1413917

6 2737980 6621050 3152967

6 1444520 6323918 2792658

1 2943184 7443040 3832033

1 0613180 6902959 3185760

6 4763984 5324696 -2268037

6 3849363 4717986 -1435095

1 4642932 6372960 -2524607

1 3015674 5289539 -1046003

6 5854805 4596364 -2797783

6 5993285 3260981 -2499844

1 6571235 5090167 -3447226

1 6815818 2684198 -2914241

8 0287816 1917670 -0484130

8 2180378 0616226 0631639

15 0741076 0400194 -0109354

8 -0148375 -0143694 1044672

8 0791820 -0405992 -1365594

S63

1 0397264 -1958129 -1427591

6 -1888315 3558584 0406122

6 -2547417 2348540 0680574

6 -2608666 4593946 -0200386

6 -3894575 2200483 0354785

6 -3957335 4433148 -0530613

6 -4607993 3236900 -0255182

6 4381664 -0924402 -0384079

6 4778230 -1776788 -1425136

6 4163208 -1478838 0887731

6 4978109 -3137597 -1194098

6 4357452 -2841324 1108673

6 4779328 -3678333 0075436

1 4916446 -1380073 -2424203

1 3847466 -0847520 1708049

1 4949978 -4733527 0256833

1 -2012307 1536199 1158936

1 -2109836 5530742 -0426004

1 -5653831 3111050 -0508896

6 -4675946 5566766 -1214201

6 -4643195 0935891 0683438

9 -5582483 1147002 1629354

9 -6001107 5339369 -1321372

9 -4513774 6728324 -0540391

9 -4197847 5772223 -2461576

9 -5280650 0442366 -0399485

9 -3820240 -0035250 1149404

6 5322661 -4064596 -2329759

6 4042237 -3446673 2450975

9 5820647 -3405819 -3395171

9 6232097 -4991169 -1956576

9 4226558 -4740320 -2750617

9 4928409 -4408002 2786754

9 4029924 -2532062 3438175

9 2817306 -4037763 2437554

-----------------------------------------------------------------------------

Type-II Transition State

re-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5441217 cm-1)

Electronic energy=-53694129696

Zero-point correction= 0987370 (HartreeParticle)

Thermal correction to Energy= 1074321

Thermal correction to Enthalpy= 1075265

Thermal correction to Gibbs Free Energy= 0849411

Sum of electronic and zero-point Energies= -5368425600

Sum of electronic and thermal Energies= -5368338649

Sum of electronic and thermal Enthalpies= -5368337704

Sum of electronic and thermal Free Energies= -5368563558

Cartesian Coordinates

6 -0355791 0318420 1438342

6 -0832071 -0943949 0985474

8 -0594165 -1427378 -0206111

S64

8 -1518145 -1714367 1793716

6 -2034398 -2967776 1294376

1 -2394918 -3491351 2178285

1 -2849080 -2758017 0600954

1 -1253804 -3540359 0796518

7 -0374686 1294763 0379047

6 -1512675 1648553 -0289738

8 -2595432 1093462 -0134730

8 -1250434 2654009 -1142759

1 0401361 1934525 0284464

6 -0677684 0782684 2828009

6 -0409257 -0044900 3934036

6 -1176458 2071070 3071217

6 -0664175 0391113 5231664

1 -0003255 -1039421 3776202

6 -1421982 2509031 4373656

1 -1365425 2743338 2242112

6 -1172914 1672023 5460658

1 -0453035 -0269260 6068464

1 -1810452 3511034 4533891

1 -1363760 2014242 6473770

6 -2373436 3331542 -1780923

1 -2012896 3548623 -2788966

1 -3221417 2649517 -1841159

6 -2701699 4599597 -1033300

6 -1959906 5765343 -1266737

6 -3718828 4616975 -0068818

6 -2228394 6933002 -0553432

1 -1166017 5754442 -2009609

6 -3986525 5787514 0644978

1 -4297727 3717380 0121602

6 -3244649 6945460 0404863

1 -1647673 7831019 -0744335

1 -4776878 5793965 1390716

1 -3456881 7854568 0960732

45 -6920147 -0775828 -0802326

8 -6694240 -1663841 1050634

6 -5621751 -1453907 1701478

8 -4625412 -0768253 1304972

45 -4729692 0184530 -0526383

8 -4980124 1085033 -2384398

6 -6066490 0889214 -3021845

8 -7041439 0172548 -2634646

8 -6028735 -2396133 -1723567

6 -4765448 -2404266 -1863777

8 -3958755 -1509982 -1444133

8 -7714844 0894367 0117391

6 -6925725 1814197 0497604

8 -5657487 1813021 0370506

6 -6210506 1595870 -4351564

1 -6427068 2654035 -4170572

1 -5272396 1538238 -4907897

1 -7026317 1160486 -4928956

6 -7536946 3026206 1164990

1 -7125488 3129598 2173263

1 -7265160 3925627 0604673

1 -8621609 2931890 1213586

S65

6 -4158247 -3568756 -2614205

1 -3832424 -3219178 -3599465

1 -3275167 -3944274 -2093053

1 -4892528 -4364376 -2742150

6 -5529972 -2066231 3081616

1 -4521264 -1962150 3481536

1 -6234486 -1552845 3743631

1 -5826001 -3117573 3041393

1 1189693 0153195 1460855

6 5823348 -3813149 -2295614

6 4650694 -4376866 -1734609

6 3912662 -3722089 -0768160

6 4393207 -2456521 -0325909

6 5581966 -1895931 -0754231

6 6303736 -2552338 -1811955

1 4330546 -5356744 -2077405

6 7856940 0701176 0939716

6 7052558 1853930 0772873

6 5768767 1787907 0268378

6 5274761 0510405 -0128644

6 6067361 -0628904 -0132622

6 7364821 -0564418 0487282

1 7448603 2816464 1083944

6 9403098 -1608511 1321125

6 8172627 -1713758 0710590

1 9995958 -2502514 1490506

1 7804980 -2687218 0409475

6 9899054 -0350781 1737990

6 9137007 0778832 1552517

1 10872869 -0283313 2213442

1 9496528 1749685 1882839

6 8100681 -2650688 -3454169

6 7450964 -1989595 -2434809

1 8969291 -2195550 -3920754

1 7808657 -1020186 -2110028

6 7645259 -3912011 -3904497

6 6527868 -4477478 -3336104

1 8171806 -4423682 -4704387

1 6156800 -5438105 -3683115

8 3977307 0459898 -0634087

8 3629374 -1749129 0602138

15 2809066 -0456734 0031733

8 2301520 0224935 1336142

8 1783491 -0766552 -1008452

1 0220890 -1010853 -0627235

6 5002564 3051097 0071964

6 3740744 3275188 0643859

6 5597122 4079147 -0671278

6 3106033 4505960 0471632

6 4950615 5304596 -0845196

6 3701284 5525561 -0274442

6 2688608 -4341941 -0199857

6 1761796 -4974964 -1042676

6 2451107 -4349717 1182913

6 0647795 -5622550 -0511883

6 1331709 -4996460 1706178

6 0431678 -5650747 0866620

S66

1 1900118 -4943220 -2116947

1 3142690 -3857677 1854920

1 -0430023 -6163932 1278826

1 3265528 2497491 1231116

1 6569714 3917455 -1123715

1 3197612 6475555 -0406050

6 5595615 6361289 -1703392

6 1793824 4791794 1153012

9 1971462 5451110 2316861

9 5076882 7585429 -1472599

9 6927621 6432696 -1483161

9 5430943 6098193 -3018948

9 0986503 5552678 0385634

9 1121409 3651057 1447435

6 -0377913 -6266626 -1406313

6 1038433 -4914859 3181274

9 -0071737 -6149737 -2711791

9 -0520892 -7581461 -1133813

9 -1599230 -5700882 -1221436

9 0420321 -6026545 3632704

9 2153807 -4734878 3914243

9 0211185 -3871184 3452052

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-(7-11)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5403495 cm-1)

Electronic energy=-59768300125

Zero-point correction= 1104016 (HartreeParticle)

Thermal correction to Energy= 1203034

Thermal correction to Enthalpy= 1203978

Thermal correction to Gibbs Free Energy= 0946173

Sum of electronic and zero-point Energies= -5975725997

Sum of electronic and thermal Energies= -5975626978

Sum of electronic and thermal Enthalpies= -5975626034

Sum of electronic and thermal Free Energies= -5975883839

Cartesian Coordinates

6 0941061 0531714 1709750

6 0253944 -0662902 1355409

8 0294973 -1205403 0167038

8 -0442311 -1308976 2259623

6 -1154963 -2503633 1871271

1 -1486880 -2945597 2809449

1 -2003375 -2219440 1248327

1 -0502850 -3187637 1330758

7 0937249 1481055 0626143

6 -0209489 1972972 0067885

8 -1335387 1561728 0324246

8 0096225 2945073 -0814632

1 1770478 2024416 0449287

6 0833944 1064904 3108272

6 1124199 0237282 4208698

6 0519435 2409364 3356335

S67

6 1067157 0731131 5509414

1 1390028 -0802572 4044728

6 0471907 2904030 4660775

1 0319245 3080545 2529010

6 0739911 2068873 5744567

1 1290682 0070023 6342381

1 0222842 3948816 4824883

1 0703360 2455159 6759148

6 -0990190 3777527 -1312083

1 -0675867 4039344 -2324979

1 -1904362 3186315 -1359864

6 -1144016 5007982 -0452747

6 -0296184 6107711 -0641235

6 -2104571 5050887 0567595

6 -0407661 7237441 0168449

1 0457731 6074512 -1423757

6 -2214765 6183428 1378025

1 -2760800 4199772 0726079

6 -1370425 7277397 1179872

1 0254202 8084445 0011682

1 -2961350 6209437 2167197

1 -1460203 8157361 1810831

45 -5892425 0051179 -0411601

8 -5808644 -0835664 1440812

6 -4734836 -0740361 2118005

8 -3661894 -0166473 1747618

45 -3609775 0780872 -0080094

8 -3730669 1695834 -1971748

6 -4790625 1619936 -2648048

8 -5855319 1005843 -2271985

8 -5150383 -1657887 -1307555

6 -3889545 -1804013 -1405071

8 -3006181 -0996202 -0971721

8 -6521120 1811764 0481627

6 -5644583 2639001 0887908

8 -4383166 2500567 0790172

6 -4839288 2295206 -3998375

1 -5610266 3071858 -3988842

1 -3873784 2738615 -4239504

1 -5115946 1565426 -4764784

6 -6141005 3896238 1567202

1 -5939323 3822220 2640812

1 -5595792 4763678 1187301

1 -7212749 4020342 1411478

6 -3390222 -3045286 -2111503

1 -2849085 -2747213 -3014839

1 -2684627 -3585155 -1475429

1 -4223261 -3694955 -2380102

6 -4748116 -1364583 3495432

1 -3758342 -1316152 3949276

1 -5463546 -0825301 4123760

1 -5090232 -2400697 3427281

1 2447814 0168480 1565600

6 6090495 -4476068 -2490086

6 4937723 -4866563 -1764862

6 4406204 -4085425 -0757522

6 5084218 -2872608 -0445382

S68

6 6268092 -2480503 -1042215

6 6770434 -3263859 -2140095

1 4464230 -5812285 -2013018

6 9030606 -0120992 0220044

6 8351213 1114739 0096764

6 7013666 1187316 -0237916

6 6327523 -0032842 -0507932

6 6973950 -1260231 -0552090

6 8339218 -1332578 -0100751

1 8893518 2032296 0306788

6 10331926 -2586882 0529120

6 9029230 -2563084 0081700

1 10832679 -3539983 0671409

1 8514406 -3494685 -0119374

6 11021790 -1384841 0813285

6 10379572 -0178072 0663736

1 12050131 -1419461 1159980

1 10889781 0753125 0895045

6 8325532 -3651629 -3975143

6 7888228 -2872458 -2926349

1 9176174 -3326361 -4566692

1 8392854 -1940575 -2702386

6 7675418 -4866932 -4293766

6 6579186 -5266303 -3565730

1 8036206 -5473792 -5118636

1 6059404 -6188791 -3810162

8 4980492 0061254 -0850518

8 4530604 -2040860 0527532

15 3802191 -0681037 -0009523

8 3536724 0102846 1309133

8 2632196 -0902965 -0910083

1 1106588 -0915229 -0354923

6 6378404 2526572 -0394897

6 5252619 2927197 0339621

6 6971990 3443683 -1272983

6 4751356 4222453 0196118

6 6457017 4732602 -1418243

6 5344484 5130824 -0682321

6 3192492 -4521743 -0021195

6 2103260 -5065424 -0719372

6 3118307 -4440253 1377678

6 0986057 -5539125 -0033862

6 1994653 -4911636 2056139

6 0928613 -5478317 1359056

1 2118681 -5096704 -1802390

1 3938886 -4013859 1940505

1 0061944 -5853036 1892183

1 4779289 2236566 1028813

1 7839461 3145661 -1851503

1 4945106 6132382 -0788722

6 7070641 5671811 -2423667

6 3604112 4694493 1049987

9 4038090 5331144 2157617

9 6886379 6964405 -2080228

9 8400236 5467187 -2550917

9 6527355 5505968 -3650296

9 2806344 5556009 0384599

S69

9 2830886 3662278 1469475

6 -0197373 -6103044 -0774265

6 1882540 -4726718 3546700

9 -0079378 -5975720 -2109178

9 -0378258 -7412913 -0502192

9 -1343032 -5471703 -0404352

9 1202873 -5737384 4128318

9 3086657 -4640427 4142987

9 1208321 -3583848 3841025

6 -10746211 -1573071 -0814418

1 -10216191 -2533763 -0890190

8 -10574023 -0987089 0460769

1 -9627183 -0803679 0571780

6 -10268632 -0683241 -1967736

1 -10414031 -1246068 -2900235

8 -11023292 0518781 -1956698

1 -10857620 0982279 -2788210

6 -8787560 -0326093 -1830539

8 -8128369 -0604404 -0827274

8 -8334146 0341849 -2872634

1 -7387177 0634908 -2737192

6 -12241701 -1871553 -1010214

8 -12658348 -2408191 -2009134

8 -13022163 -1502411 0011441

1 -12442376 -1077343 0672958

-----------------------------------------------------------------------------

Type-I Transition State

si-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-6588400 cm-1)

Electronic energy=-42362683105

Zero-point correction= 0774863 (HartreeParticle)

Thermal correction to Energy= 0838235

Thermal correction to Enthalpy= 0839180

Thermal correction to Gibbs Free Energy= 0668384

Sum of electronic and zero-point Energies= -4235493448

Sum of electronic and thermal Energies= -4235430075

Sum of electronic and thermal Enthalpies= -4235429131

Sum of electronic and thermal Free Energies= -4235599926

Cartesian Coordinates

6 -0434311 -2801149 -0012093

6 0050421 -3021866 1306982

8 -0076244 -2178786 2294920

8 0750742 -4104814 1567921

6 1359680 -4238817 2870907

1 1890257 -5189189 2831183

1 0588826 -4263141 3642951

1 2050262 -3417245 3065050

7 -1711280 -2136305 -0017020

6 -2771090 -2603603 0720967

8 -2701078 -3469845 1573840

8 -3904699 -1930814 0380687

S70

1 -1927653 -1474862 -0750981

6 -0182289 -3816986 -1087164

6 1125203 -4249788 -1370913

6 -1225384 -4294920 -1893665

6 1374975 -5151634 -2401548

1 1957318 -3877913 -0782741

6 -0973953 -5193201 -2932257

1 -2240308 -3956270 -1713489

6 0325106 -5630478 -3189495

1 2396690 -5465968 -2593615

1 -1800060 -5550956 -3540868

1 0519871 -6327959 -3999106

6 -5058845 -2171162 1220083

1 -5076408 -1400340 1996101

1 -4931238 -3144550 1701481

6 -6314611 -2117147 0387162

6 -7401737 -1340375 0805640

6 -6430542 -2870243 -0789019

6 -8589398 -1325409 0069151

1 -7315076 -0737720 1705668

6 -7611899 -2850029 -1527830

1 -5587269 -3465177 -1127141

6 -8696907 -2080256 -1098670

1 -9424636 -0718055 0406086

1 -7687967 -3435858 -2439518

1 -9617568 -2066668 -1674961

1 -0298086 -1236952 1991105

6 4578886 2922488 -2115232

6 4926356 1697731 -1493575

6 4127239 1116604 -0529974

6 2941799 1806559 -0149712

6 2571454 3034792 -0673651

6 3379037 3600960 -1721165

1 5847004 1203856 -1791960

6 0042384 5591932 0732935

6 -1149063 4844097 0563345

6 -1139400 3545539 0092960

6 0123918 2987572 -0258959

6 1316739 3689719 -0196966

6 1300741 5012977 0363998

1 -2095944 5312207 0817245

6 2419515 7025087 1161873

6 2482718 5763253 0612591

1 3336650 7575397 1350142

1 3445780 5327019 0375826

6 1173163 7609195 1489472

6 0011397 6903395 1280650

1 1138644 8607263 1915674

1 -0951366 7332791 1544637

6 3821052 5286640 -3425543

6 3019817 4784305 -2423816

1 3520948 6188556 -3950806

1 2095674 5289582 -2171583

6 5025953 4636920 -3782625

6 5391405 3476631 -3141512

1 5650351 5048327 -4569897

1 6303802 2955491 -3418875

S71

8 0150713 1667372 -0706841

8 2124657 1202514 0804437

15 0720674 0528681 0313969

8 -0143390 0269705 1506297

8 1028759 -0669806 -0619324

1 0475982 -1625427 -0358103

6 -2396787 2763514 -0029543

6 -3360688 2812298 0989896

6 -2662186 1977022 -1158413

6 -4552272 2097835 0876380

6 -3848203 1248147 -1254292

6 -4805403 1305580 -0245438

6 4494451 -0192701 0071866

6 4817429 -1276583 -0758343

6 4562421 -0366497 1460067

6 5207787 -2497863 -0211186

6 4961301 -1590614 2001375

6 5287503 -2662652 1172895

1 4748998 -1167503 -1834494

1 4319049 0457706 2120358

1 5608931 -3606539 1597077

1 -3170480 3395535 1883525

1 -1939880 1927010 -1964008

1 -5722261 0734981 -0327307

6 -4047308 0369127 -2459558

6 -5557194 2112896 1997255

9 -5395044 3172002 2816312

9 -5259825 -0207280 -2488914

9 -3889860 1060176 -3610259

9 -3121702 -0631117 -2491257

9 -6824612 2144873 1530526

9 -5461518 0998990 2770743

6 5496204 -3678023 -1101401

6 4999125 -1752000 3498108

9 6585537 -4358694 -0684301

9 4464888 -4560598 -1097171

9 5704202 -3314128 -2381934

9 5473318 -0647616 4109522

9 3757119 -1970868 4003249

9 5766398 -2794700 3876977

-----------------------------------------------------------------------------

Type-II Transition State

si-(7-11)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8184678 cm-1)

Electronic energy=-53694239778

Zero-point correction= 0986380 (HartreeParticle)

Thermal correction to Energy= 1073214

Thermal correction to Enthalpy= 1074158

Thermal correction to Gibbs Free Energy= 0848629

Sum of electronic and zero-point Energies= -5368437597

Sum of electronic and thermal Energies= -5368350764

Sum of electronic and thermal Enthalpies= -5368349820

Sum of electronic and thermal Free Energies= -5368575349

S72

Cartesian Coordinates

6 0422964 -1892522 -0361486

6 0860989 -2428578 0883576

8 1094294 -1721273 1952701

8 1124200 -3713658 0970303

6 1713781 -4223319 2189351

1 2028650 -5236964 1946548

1 0961533 -4232442 2980685

1 2564654 -3615846 2495391

7 -0511667 -0799456 -0210417

6 -1677225 -0831932 0496866

8 -2485808 0104325 0473836

8 -1802796 -1936466 1240381

1 -0468251 -0026227 -0863090

6 0192115 -2816544 -1526050

6 1250952 -3582680 -2041800

6 -1056739 -2893178 -2161628

6 1062716 -4419264 -3139630

1 2234051 -3521646 -1585174

6 -1241257 -3725816 -3266977

1 -1892585 -2303285 -1800569

6 -0186727 -4495043 -3759073

1 1900022 -4997630 -3517665

1 -2216678 -3769266 -3744180

1 -0332778 -5139141 -4621531

6 -2937663 -2012112 2152102

1 -3797635 -2368682 1585216

1 -3159897 -1002237 2503818

6 -2579590 -2946500 3277106

6 -1504733 -2660712 4131896

6 -3335939 -4100935 3504043

6 -1194797 -3515925 5188754

1 -0905114 -1772097 3959028

6 -3033402 -4954561 4567915

1 -4167261 -4332654 2842953

6 -1961038 -4664654 5411158

1 -0362684 -3281143 5846813

1 -3631856 -5846003 4732678

1 -1722861 -5326841 6238722

1 1289782 -0729982 1752311

45 -6928700 0133498 -1164456

8 -6123874 0463810 -3038208

6 -4858888 0487108 -3166892

8 -4007638 0338391 -2231277

45 -4682142 0101461 -0293302

8 -5507488 -0158214 1596680

6 -6773817 -0239723 1710877

8 -7616921 -0187771 0761575

8 -6763993 -1909023 -1464271

6 -5699136 -2502817 -1115369

8 -4673470 -1956356 -0586915

8 -6973161 2168793 -0823295

6 -5930290 2737653 -0373921

8 -4832710 2159893 -0075935

6 -7323240 -0381631 3113259

1 -7430458 0617100 3550143

S73

1 -6631106 -0949902 3737153

1 -8304947 -0856535 3090745

6 -5980507 4238811 -0200691

1 -5282729 4554996 0575322

1 -6997294 4555150 0037449

1 -5689888 4711503 -1145451

6 -5646790 -4001904 -1312898

1 -4614774 -4336502 -1428939

1 -6246645 -4287602 -2178430

1 -6072783 -4490572 -0429642

6 -4299169 0722879 -4551162

1 -3717244 1648233 -4540890

1 -5101391 0790767 -5285746

1 -3615718 -0089909 -4811853

6 7514458 1625596 -1838750

6 7292501 0265008 -1514166

6 6268938 -0128949 -0675588

6 5451753 0888866 -0106195

6 5648420 2242236 -0335260

6 6674466 2634979 -1264185

1 7946742 -0487129 -1946315

6 4308440 5253760 1681704

6 2925421 5110101 1405362

6 2432963 4054091 0664921

6 3380007 3123290 0149028

6 4749224 3241241 0316194

6 5242091 4305411 1147701

1 2235918 5851807 1798812

6 7037629 5467898 2314677

6 6611713 4437243 1505870

1 8087885 5543246 2580605

1 7325564 3706926 1143956

6 6120102 6425069 2808196

6 4784450 6315204 2498825

1 6471052 7235834 3439469

1 4066491 7033038 2886383

6 7862840 4310960 -2575885

6 6869974 3981256 -1679723

1 7986990 5345559 -2881769

1 6219475 4755361 -1291809

6 8717465 3316808 -3107830

6 8540812 2001614 -2747660

1 9499802 3593227 -3808144

1 9175932 1223913 -3163345

8 2891599 2025196 -0566275

8 4414792 0483690 0732770

15 2868646 0604337 0222952

8 1965198 0576713 1419436

8 2595691 -0446287 -0880940

1 1694549 -1127567 -0674366

6 0977277 3867913 0435907

6 0066058 4014343 1492631

6 0482359 3527568 -0828754

6 -1296221 3798753 1289538

6 -0880340 3296631 -1018645

6 -1782872 3416715 0036527

6 6027011 -1571630 -0408160

S74

6 5959096 -2472794 -1481722

6 5887451 -2069543 0894338

6 5764760 -3834473 -1256106

6 5698689 -3436128 1112695

6 5637898 -4327459 0043148

1 6037549 -2103744 -2497864

1 5921620 -1390749 1738356

1 5487807 -5385949 0218166

1 0425264 4265596 2483702

1 1159995 3429997 -1667698

1 -2835101 3192228 -0103657

6 -1339168 2825064 -2371626

6 -2270634 3934904 2431237

9 -1678692 4405843 3551907

9 -2648351 3060256 -2587320

9 -0651616 3421880 -3372094

9 -1138633 1487539 -2518857

9 -3272377 4797627 2121529

9 -2850892 2760889 2745566

6 5606441 -4784144 -2413856

6 5607192 -3948603 2525646

9 6201811 -5970911 -2168618

9 4297598 -5048153 -2652611

9 6127594 -4289907 -3554311

9 6820485 -4045653 3107211

9 4864843 -3123412 3303954

9 5035507 -5172859 2582618

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-(7-11)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8287415 cm-1)

Electronic energy=-59768407997

Zero-point correction= 1103360 (HartreeParticle)

Thermal correction to Energy= 1202033

Thermal correction to Enthalpy= 1202977

Thermal correction to Gibbs Free Energy= 0947894

Sum of electronic and zero-point Energies= -5975737440

Sum of electronic and thermal Energies= -5975638767

Sum of electronic and thermal Enthalpies= -5975637823

Sum of electronic and thermal Free Energies= -5975892906

Cartesian Coordinates

6 1394596 -1868329 -0236137

6 1966167 -2475524 0919393

8 2395566 -1824295 1962179

8 2146769 -3777404 0934804

6 2857183 -4369340 2046764

1 2930054 -5426401 1794728

1 2284892 -4234006 2966190

1 3847897 -3927488 2155807

7 0549792 -0738281 0079772

6 -0508849 -0742717 0942258

8 -1286101 0210719 1043578

S75

8 -0564070 -1855525 1688056

1 0528231 0045029 -0561626

6 0963905 -2727070 -1392241

6 1893369 -3561881 -2035794

6 -0342683 -2668858 -1901419

6 1523602 -4337230 -3131809

1 2917656 -3605333 -1680215

6 -0708770 -3440594 -3006456

1 -1081222 -2018476 -1444746

6 0217558 -4280956 -3624216

1 2265514 -4972283 -3606850

1 -1725850 -3379438 -3384891

1 -0070337 -4877310 -4485318

6 -1598236 -1922366 2709347

1 -2523117 -2244245 2228981

1 -1753028 -0915171 3104251

6 -1152376 -2890511 3773142

6 0030183 -2667568 4494057

6 -1929523 -4012312 4078679

6 0423639 -3551513 5498091

1 0646891 -1805618 4257375

6 -1542382 -4894560 5090563

1 -2843560 -4196793 3519710

6 -0364152 -4666712 5801082

1 1339602 -3365808 6052202

1 -2157754 -5760502 5317442

1 -0059679 -5351705 6587278

1 2594429 -0831164 1774560

45 -5888239 0279285 -0341060

8 -5200753 0554662 -2260703

6 -3944387 0560221 -2465527

8 -3040325 0425079 -1579722

45 -3584040 0235712 0392062

8 -4309940 0017425 2355321

6 -5549573 -0045653 2568245

8 -6454666 0002837 1655768

8 -5765164 -1776358 -0600601

6 -4680505 -2373609 -0317981

8 -3620559 -1828048 0133712

8 -5881411 2326207 -0032615

6 -4803106 2887264 0340247

8 -3699373 2298872 0580939

6 -6031373 -0173929 3994359

1 -6542192 0750071 4284061

1 -5191702 -0347471 4666748

1 -6754880 -0989922 4072934

6 -4821227 4392189 0487586

1 -4071650 4709920 1213464

1 -5815940 4731874 0780521

1 -4580426 4842162 -0481916

6 -4645201 -3874481 -0506762

1 -3662300 -4182889 -0868729

1 -5428463 -4190464 -1196449

1 -4814471 -4359930 0460649

6 -3470439 0764430 -3885510

1 -2972338 1735889 -3948542

1 -4308255 0731023 -4581754

S76

1 -2731098 0000594 -4139143

6 8262715 1498026 -2628494

6 8076242 0139735 -2270985

6 7195533 -0236984 -1277936

6 6486555 0790705 -0594878

6 6661947 2141052 -0853237

6 7539689 2519583 -1928862

1 8642851 -0622467 -2798835

6 5662222 5171511 1327301

6 4252076 5051738 1241703

6 3646558 4001983 0580867

6 4498796 3048093 -0046414

6 5879233 3149474 -0077566

6 6498492 4209402 0670729

1 3635323 5810340 1715607

6 8456420 5348038 1568942

6 7906627 4323186 0830327

1 9534629 5409485 1683437

1 8551879 3583332 0371607

6 7630539 6317245 2185354

6 6263207 6226210 2066939

1 8077824 7123012 2759533

1 5617243 6954562 2549886

6 8538565 4180553 -3407383

6 7691764 3863975 -2367990

1 8632216 5214258 -3726842

1 7124182 4647576 -1881487

6 9281375 3174035 -4068006

6 9139906 1860512 -3686581

1 9949514 3439726 -4881579

1 9688712 1073985 -4197650

8 3898088 1953889 -0674797

8 5581166 0396179 0389074

15 3980908 0523921 0096462

8 3249754 0479371 1404657

8 3559299 -0510530 -0975393

1 2654038 -1157576 -0685911

6 2169592 3856488 0522291

6 1382714 4024120 1671697

6 1530859 3543628 -0683612

6 -0000473 3856408 1613082

6 0148847 3361894 -0729092

6 -0630721 3503884 0416933

6 6994603 -1672478 -0943488

6 6675329 -2591706 -1953906

6 7154792 -2142390 0365819

6 6528981 -3946810 -1659236

6 7017593 -3502557 0651931

6 6704293 -4413157 -0355067

1 6528056 -2242406 -2969566

1 7402712 -1448478 1161064

1 6609697 -5468759 -0131170

1 1854375 4256507 2619459

1 2111573 3431521 -1590742

1 -1699024 3318577 0388505

6 -0463908 2920527 -2029773

6 -0846004 4011733 2850927

S77

9 -0135780 4494794 3894963

9 -1785825 3178543 -2096983

9 0118745 3524366 -3090834

9 -0302310 1583693 -2217749

9 -1874169 4872479 2638271

9 -1391833 2843824 3242495

6 6112226 -4918737 -2731555

6 7192804 -3965399 2073865

9 6723712 -6113555 -2585211

9 4777072 -5158656 -2683007

9 6388806 -4462972 -3969054

9 8291666 -3427709 2641608

9 6139142 -3593109 2847472

9 7295494 -5306691 2166175

6 -10676490 0178981 -2205664

1 -10449727 1243417 -2363805

8 -9848099 -0648476 -2998348

1 -8931043 -0494642 -2719172

6 -10566601 -0102991 -0702730

1 -11211938 0619540 -0183793

8 -10974525 -1440262 -0459036

1 -11072328 -1551314 0495856

6 -9130645 0065347 -0202164

8 -8182654 0267505 -0962276

8 -9034897 -0078673 1105243

1 -8082504 -0045589 1409845

6 -12134336 -0036683 -2643877

8 -13047251 0577180 -2144770

8 -12295091 -0938226 -3619059

1 -11409355 -1295977 -3823865

-----------------------------------------------------------------------------

Type-I Transition State

re-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-269413 cm-1)

Electronic energy=-73638370971

Zero-point correction= 0972849 (HartreeParticle)

Thermal correction to Energy= 1050579

Thermal correction to Enthalpy= 1051523

Thermal correction to Gibbs Free Energy= 0843051

Sum of electronic and zero-point Energies= -7362864248

Sum of electronic and thermal Energies= -7362786518

Sum of electronic and thermal Enthalpies= -7362785574

Sum of electronic and thermal Free Energies= -7362994046

Cartesian Coordinates

1 -0209116 -0295448 -1365802

6 3753898 5443156 0923844

6 2377440 5494650 1247633

6 1462915 4592914 0736926

6 1948897 3593848 -0156355

6 3261655 3559671 -0596825

6 4215574 4463964 -0012671

1 2029875 6283635 1908363

S78

6 4744055 1915941 -3750429

6 4667212 0559985 -3346419

6 4065849 0180397 -2162463

6 3514589 1207920 -1344225

6 3683580 2554038 -1612484

6 4262521 2938460 -2870674

1 5117528 -0198239 -3980876

6 4878373 4609885 -4531331

6 4338093 4289894 -3304984

1 4916694 5648282 -4846912

1 3950576 5073771 -2665043

6 5377959 3599852 -5386813

6 5310283 2281023 -5001610

1 5805254 3868079 -6348247

1 5680758 1494758 -5653887

6 6486368 5287653 0308006

6 5609967 4407358 -0287824

1 7547641 5219060 0088078

1 5987283 3652239 -0966438

6 6020999 6275606 1207582

6 4681232 6347543 1508944

1 6723543 6965933 1664486

1 4310351 7091414 2209003

8 2794168 0834928 -0206871

8 1047698 2650122 -0645127

15 1174464 1073055 -0225056

8 0619413 0347234 -1482610

8 0601479 0727885 1106024

1 -0581682 -0659961 1780335

6 4115790 -1238768 -1726238

6 3806423 -2279657 -2613631

6 4593220 -1565399 -0448369

6 3984227 -3610779 -2232903

6 4783551 -2896629 -0080859

6 4480629 -3929105 -0968162

6 0026202 4757067 1080182

6 -0350132 5007003 2405971

6 -0961028 4799075 0081758

6 -1671920 5324046 2726204

6 -2275080 5128525 0406634

6 -2639601 5400454 1728627

1 0393763 4959253 3193526

1 -0698141 4598018 -0949470

1 -3661758 5663160 1975234

1 3425417 -2049771 -3602264

1 4836597 -0777802 0254507

1 4628564 -4963176 -0678482

6 5410860 -3220516 1250496

6 3603601 -4733388 -3162967

9 3425906 -4308925 -4429886

9 4965012 -4392543 1743171

9 6755144 -3314738 1150730

9 5152539 -2261940 2173131

9 4544325 -5701016 -3180668

9 2447122 -5324153 -2771912

6 -2054930 5533209 4168781

6 -3322227 5257979 -0669169

S79

9 -3152848 6309749 4288581

9 -2326328 4361164 4782903

9 -1058287 6122158 4866064

9 -3616963 6553613 -0916323

9 -2934121 4702892 -1832268

9 -4481740 4661506 -0296112

6 -5547159 0230935 2199615

6 -4611542 -0797286 2213758

6 -3265751 -0555145 1861845

6 -2886286 0749979 1481274

6 -3836147 1767731 1454452

6 -5163200 1517195 1814644

1 -6576318 0026984 2478642

1 -4912507 -1801464 2495217

1 -1859997 0969734 1204481

1 -3545463 2762065 1140556

1 -5892742 2320743 1786202

6 -2357394 -1682590 1880588

1 -2770540 -2632340 2192507

7 -1025542 -1559478 1991892

6 -0135984 -2577074 2402112

6 -0530712 -3915084 2554158

6 1183600 -2208126 2707009

6 0369877 -4855207 3044258

1 -1518452 -4248434 2258972

6 2087693 -3154012 3187004

1 1494571 -1176464 2573305

6 1670691 -4471215 3369454

1 0060676 -5887164 3163584

1 3105263 -2863613 3415001

35 2885198 -5771288 4060184

6 -3070230 -2496926 -0476144

6 -1726181 -2195102 -0865685

8 -1400593 -1055312 -1288663

8 -0809232 -3168459 -0683172

6 0527888 -2937150 -1144572

1 0972020 -3922584 -1275504

1 0524784 -2401174 -2095184

1 1100355 -2371468 -0404615

7 -3997851 -1481404 -0850949

6 -4725703 -1559410 -2016796

8 -4867877 -2547722 -2711832

8 -5305514 -0348379 -2254015

1 -3778680 -0534409 -0567372

6 -3639809 -3802575 -0104186

6 -2919255 -5019543 -0082972

6 -4997263 -3857685 0292803

6 -3523137 -6207926 0324515

1 -1886763 -5035889 -0400609

6 -5591025 -5048205 0703039

1 -5587919 -2950089 0267323

6 -4859878 -6236824 0726040

1 -2938885 -7124594 0316692

1 -6637134 -5045619 0998088

1 -5323683 -7167200 1040241

6 -6162022 -0273541 -3418613

1 -6027884 0742856 -3796209

S80

1 -5801175 -0990356 -4159187

6 -7609896 -0528970 -3072459

6 -8497207 0539538 -2898328

6 -8084088 -1840054 -2914980

6 -9835675 0309462 -2574875

1 -8137307 1558591 -3019934

6 -9420378 -2070689 -2588702

1 -7394022 -2668524 -3043292

6 -10299398 -0997672 -2419188

1 -10514198 1148324 -2446622

1 -9778255 -3089929 -2471720

1 -11341102 -1180251 -2169965

-----------------------------------------------------------------------------

Type-II Transition State

re-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4790537 cm-1)

Electronic energy=-84970027578

Zero-point correction= 1183553 (HartreeParticle)

Thermal correction to Energy= 1284210

Thermal correction to Enthalpy= 1285154

Thermal correction to Gibbs Free Energy= 1030534

Sum of electronic and zero-point Energies= -8495819205

Sum of electronic and thermal Energies= -8495718548

Sum of electronic and thermal Enthalpies= -8495717604

Sum of electronic and thermal Free Energies= -8495972224

Cartesian Coordinates

1 -0254694 0574314 0508007

6 -6913090 0267896 -3002602

6 -6754077 -0784977 -2069443

6 -5533256 -1080705 -1492760

6 -4410067 -0286701 -1876027

6 -4476375 0658775 -2886624

6 -5760943 1002246 -3431181

1 -7620882 -1391336 -1822767

6 -1603171 1852086 -5158018

6 -0881408 2628365 -4217675

6 -1260775 2711539 -2893361

6 -2415690 1988052 -2484075

6 -3223249 1301877 -3374547

6 -2798437 1180372 -4743132

1 -0012835 3186108 -4557135

6 -3023847 0276030 -6995138

6 -3482308 0380586 -5700173

1 -3559114 -0347641 -7705141

1 -4369538 -0163209 -5399231

6 -1860282 0966181 -7408789

6 -1165650 1735861 -6505018

1 -1514029 0878125 -8434164

1 -0262523 2260997 -6804667

6 -7202879 2372260 -4838020

6 -5949500 2067568 -4353872

1 -7323638 3196949 -5534305

S81

1 -5093511 2653562 -4666836

6 -8335267 1626144 -4434073

6 -8189773 0596300 -3533961

1 -9315859 1874444 -4828783

1 -9052470 0022281 -3206155

8 -2752767 1986993 -1134966

8 -3192740 -0533807 -1259521

15 -2493073 0595442 -0289346

8 -1015829 0205732 -0349791

8 -3168366 0757150 1039306

1 -2330361 0905010 2628184

6 -0519465 3620361 -1977435

6 0862056 3486789 -1794783

6 -1178792 4706427 -1384431

6 1571050 4447969 -1068103

6 -0463942 5659659 -0660530

6 0918031 5542123 -0503375

6 -5407475 -2255518 -0593187

6 -6420731 -2562909 0326981

6 -4328413 -3145548 -0716379

6 -6374388 -3742669 1070696

6 -4286506 -4319305 0033551

6 -5312672 -4635335 0923596

1 -7252165 -1880531 0462962

1 -3529953 -2930798 -1414372

1 1378735 2623590 -2200439

1 -2250345 4817189 -1507610

1 1471290 6284887 0058526

6 -1174788 6875559 -0128592

6 3068108 4334710 -0959757

9 3472074 3048463 -0868417

9 -0558009 7388878 0955480

9 -1240041 7857954 -1053537

9 -2453837 6592332 0227430

9 3687748 4860667 -2043877

9 3551949 4983261 0126208

6 -7430878 -4020961 2106060

6 -3090299 -5227526 -0078603

9 -7659718 -5343959 2247305

9 -7053351 -3555876 3322687

9 -8605910 -3430245 1805751

9 -3408777 -6514429 0177065

9 -2548283 -5183590 -1321761

9 -2118062 -4876803 0788077

6 -1756166 -3397065 5307695

6 -1174363 -2150613 5100470

6 -1711004 -1257431 4146403

6 -2839498 -1654076 3396135

6 -3421365 -2897829 3624632

6 -2885622 -3770578 4576354

1 -1334472 -4070113 6047627

1 -0310356 -1852258 5684080

1 -3270980 -0991033 2652540

1 -4314095 -3177393 3077699

1 -3351678 -4735859 4750443

6 -1112977 0064697 4050138

1 -0379377 0312855 4805632

S82

7 -1695916 1090600 3424257

6 -1447557 2458038 3677805

6 -0762155 2903057 4818389

6 -1973620 3399591 2779771

6 -0591682 4266185 5046358

1 -0372718 2204371 5549617

6 -1810940 4762301 3012435

1 -2511999 3055518 1902517

6 -1117589 5190020 4144718

1 -0064889 4606418 5930518

1 -2220476 5481925 2315761

35 -0889194 7055416 4470157

6 0955201 -0692057 2743375

6 1093515 0635892 2256363

8 0471637 1140052 1267797

8 1899432 1455014 2943581

6 2125595 2764389 2392110

1 2816199 3246535 3084076

1 2575084 2672422 1404687

1 1193068 3328565 2329941

7 0334448 -1591265 1828924

6 0924591 -2003613 0663277

8 1857876 -1423442 0122781

8 0306806 -3109331 0211716

1 -0409982 -2191315 2165172

6 1764938 -1290578 3822289

6 2280556 -0554465 4916360

6 1975997 -2687622 3836702

6 2972862 -1183153 5948106

1 2149386 0518827 4949170

6 2673433 -3310030 4871344

1 1598013 -3294977 3022812

6 3176696 -2565737 5937782

1 3357331 -0584060 6769531

1 2820669 -4386128 4838016

1 3717871 -3050199 6745125

6 0776473 -3724586 -1021785

1 -0113303 -3828129 -1646080

1 1492467 -3056723 -1501020

6 1389996 -5073193 -0730015

6 0681772 -6250938 -0996241

6 2679406 -5161905 -0182609

6 1248193 -7498793 -0726766

1 -0319144 -6190123 -1411784

6 3240331 -6409239 0093628

1 3245257 -4258030 0021197

6 2528553 -7580563 -0178815

1 0687443 -8404320 -0941555

1 4239337 -6467619 0517601

1 2970942 -8550172 0032917

45 6184133 -0762660 -1734650

8 6481070 0760521 -0377452

6 5554735 1040125 0448276

8 4413391 0479951 0515110

45 3975947 -1049872 -0815776

8 3693478 -2570156 -2199203

6 4643120 -2875510 -2993097

S83

8 5782413 -2316488 -3041842

8 5389941 0563045 -3098049

6 4142643 0806721 -3059252

8 3305842 0323493 -2231101

8 6876832 -2113537 -0331748

6 6047255 -2642462 0471920

8 4793690 -2417695 0511871

6 4371702 -3999963 -3967136

1 5287276 -4290154 -4482585

1 3946569 -4852374 -3431285

1 3630668 -3667527 -4701127

6 6593152 -3654331 1455322

1 5933956 -3739006 2320083

1 6655856 -4630396 0961643

1 7600742 -3369556 1763490

6 3617270 1785515 -4087484

1 4197905 1706153 -5008129

1 2560142 1598827 -4284735

1 3733446 2802213 -3698858

6 5825476 2159149 1429559

1 5390066 1914225 2400539

1 6898087 2332728 1521530

1 5347958 3072460 1061693

1 -5288179 -5560565 1486977

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-re-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4782998 cm-1)

Electronic energy=-91044204645

Zero-point correction= 1300690 (HartreeParticle)

Thermal correction to Energy= 1413158

Thermal correction to Enthalpy= 1414102

Thermal correction to Gibbs Free Energy= 1129388

Sum of electronic and zero-point Energies= -9103119775

Sum of electronic and thermal Energies= -9103007307

Sum of electronic and thermal Enthalpies= -9103006363

Sum of electronic and thermal Free Energies= -9103291077

Cartesian Coordinates

1 1263169 0572277 -0581172

6 6997593 0087762 4299933

6 7008564 -0965318 3353971

6 5931879 -1225970 2527209

6 4778616 -0394746 2660815

6 4658171 0556991 3660809

6 5805759 0862875 4469760

1 7888000 -1600428 3299501

6 1409282 1876231 5256264

6 0933950 2663409 4178243

6 1590246 2714431 2965184

6 2781006 1949568 2817667

6 3352700 1246855 3864532

6 2639391 1156684 5109908

S84

1 0034326 3256136 4320634

6 2342593 0272488 7361846

6 3070523 0343388 6194374

1 2688999 -0362025 8172359

1 3978721 -0238092 6092337

6 1145920 1011456 7514628

6 0690797 1794479 6479588

1 0586432 0950268 8443210

1 -0233492 2357879 6577346

6 6956307 2194176 6154860

6 5827383 1928458 5411082

1 6952265 3019399 6860893

1 4945165 2545923 5531668

6 8123075 1407854 6004817

6 8140207 0377155 5094215

1 9003227 1626102 6602059

1 9033174 -0227676 4960063

8 3401824 1924893 1574590

8 3714002 -0607293 1797972

15 3280674 0534220 0694781

8 1812241 0201025 0435313

8 4234775 0658688 -0454552

1 3768598 0818767 -2188965

6 1089764 3628271 1902705

6 -0222884 3524729 1427698

6 1889960 4688690 1453835

6 -0734041 4489605 0554694

6 1372589 5645906 0582309

6 0054294 5558318 0131997

6 5970871 -2399482 1617661

6 7153824 -2738711 0944148

6 4867013 -3258885 1496656

6 7241935 -3920658 0207767

6 4961303 -4435305 0755121

6 6150174 -4783567 0114738

1 8012833 -2079398 0997792

1 3939314 -3019895 1999933

1 -0836165 2680187 1722416

1 2912615 4775939 1803386

1 -0344438 6304824 -0544262

6 2211074 6837765 0202682

6 -2175961 4412365 0132279

9 -2588671 3135770 -0032443

9 1856138 7343708 -0995939

9 2095563 7834423 1107180

9 3529357 6522709 0138048

9 -2997113 4966189 1059704

9 -2403976 5060187 -1033772

6 8495353 -4230281 -0565906

6 3747886 -5314001 0600953

9 8699004 -5559425 -0682689

9 8424907 -3731648 -1825813

9 9592315 -3694321 0007974

9 4083786 -6606483 0401548

9 2956293 -5267035 1702455

9 2988448 -4932627 -0446081

6 3732137 -3487764 -4920346

S85

6 3124558 -2239024 -4839186

6 3464588 -1341521 -3802603

6 4421669 -1735589 -2842256

6 5035709 -2980581 -2945822

6 4695357 -3858033 -3979689

1 3463450 -4164210 -5725661

1 2395451 -1942364 -5585039

1 4699932 -1068150 -2032722

1 5805571 -3256528 -2235082

1 5185909 -4823984 -4054842

6 2872907 -0012119 -3837434

1 2327290 0243695 -4735986

7 3331082 1009401 -3106956

6 3179286 2378280 -3418495

6 2759053 2825641 -4680331

6 3534285 3318948 -2438910

6 2678787 4189461 -4950049

1 2511227 2127853 -5471653

6 3462935 4681968 -2711745

1 3870591 2973354 -1466587

6 3032144 5112143 -3966868

1 2357303 4530627 -5927419

1 3740899 5400227 -1951557

35 2931302 6977793 -4349573

6 0576009 -0714017 -3008855

6 0344175 0620867 -2578475

8 0731925 1133386 -1479937

8 -0275648 1438972 -3437336

6 -0590386 2763331 -2971529

1 -1083824 3248329 -3813875

1 -1264148 2701457 -2118096

1 0316233 3305952 -2697325

7 0963185 -1605818 -1967525

6 0111643 -1996691 -0965944

8 -0924392 -1415661 -0675189

8 0603235 -3092103 -0356778

1 1759677 -2214450 -2117277

6 0006797 -1319376 -4230311

6 -0248301 -0595681 -5419966

6 -0218348 -2713467 -4269850

6 -0706930 -1234183 -6569492

1 -0098941 0475553 -5438362

6 -0682591 -3345418 -5422771

1 -0036615 -3310524 -3384089

6 -0928088 -2613931 -6584255

1 -0893690 -0644851 -7463502

1 -0851226 -4418719 -5406825

1 -1286348 -3106032 -7483623

6 -0171222 -3693708 0719139

1 0545334 -3849075 1528009

1 -0943931 -2991821 1033817

6 -0768489 -5005966 0269683

6 -0159736 -6219457 0612054

6 -1940634 -5024625 -0502159

6 -0710037 -7433828 0196885

1 0749297 -6212318 1205206

6 -2486350 -6239119 -0920270

S86

1 -2426800 -4091705 -0769440

6 -1874838 -7446130 -0571297

1 -0228380 -8367877 0472723

1 -3396540 -6243948 -1514293

1 -2305626 -8389917 -0894385

45 -5601033 -0545224 0169026

8 -5536168 0974149 -1229746

6 -4434455 1224042 -1817144

8 -3326377 0633429 -1618153

45 -3242551 -0904091 -0223838

8 -3324401 -2419087 1192822

6 -4435803 -2694710 1748586

8 -5540072 -2097385 1545660

8 -5081366 0804415 1673515

6 -3839553 1007493 1939781

8 -2876849 0479316 1325416

8 -5994740 -1901977 -1325588

6 -5018288 -2450462 -1928378

8 -3783994 -2257045 -1686513

6 -4430926 -3836469 2740460

1 -5439477 -4040925 3099578

1 -4010247 -4725466 2262557

1 -3782677 -3580477 3584118

6 -5357946 -3396625 -3057659

1 -4544307 -4104906 -3219364

1 -6292906 -3918090 -2845713

1 -5493253 -2812850 -3974481

6 -3539575 1978127 3058768

1 -4297868 1906455 3841205

1 -2550577 1777913 3473172

1 -3557847 2996341 2657148

6 -4441954 2347054 -2831322

1 -3824860 2073973 -3689946

1 -5461666 2569374 -3146962

1 -4008040 3240236 -2371325

1 6225838 -5710247 -0441361

6 -10655545 -0230703 0990154

1 -10607168 0309344 0033336

8 -10282434 -1586122 0837343

1 -9360148 -1601985 0534421

6 -9791804 0532745 2000608

1 -10136066 1576591 2006271

8 -9938232 -0074553 3274763

1 -9524086 0504282 3928373

6 -8311993 0501772 1613665

8 -7886809 -0169066 0671803

8 -7566743 1226975 2423940

1 -6593205 1137337 2205870

6 -12120207 -0183718 1455236

8 -12700290 0861182 1631254

8 -12687600 -1382731 1629119

1 -12001001 -2051535 1439869

-----------------------------------------------------------------------------

Type-I Transition State

si-si-(7-10)Dagger

S87

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2713016 cm-1)

Electronic energy=-73638391856

Zero-point correction= 0970854 (HartreeParticle)

Thermal correction to Energy= 1048577

Thermal correction to Enthalpy= 1049521

Thermal correction to Gibbs Free Energy= 0845156

Sum of electronic and zero-point Energies= -7362868332

Sum of electronic and thermal Energies= -7362790609

Sum of electronic and thermal Enthalpies= -7362789665

Sum of electronic and thermal Free Energies= -7362994029

Cartesian Coordinates

6 2092686 -3312979 -1003153

6 1294533 -2303007 -1615749

8 1387710 -1079026 -1300106

8 0403059 -2719669 -2535310

6 -0285954 -1738500 -3325551

1 -0687792 -2287419 -4177328

1 0404824 -0964378 -3666472

1 -1099951 -1279241 -2760856

7 3224247 -2804728 -0311007

6 4317097 -2302698 -0966359

8 4393831 -2036169 -2148923

8 5339494 -2152297 -0068893

1 3356954 -3029252 0667395

6 2113719 -4750542 -1337973

6 1059347 -5439821 -1986209

6 3218594 -5532759 -0925314

6 1121420 -6812608 -2211958

1 0192700 -4891609 -2326778

6 3271262 -6907274 -1150489

1 4056137 -5050786 -0435148

6 2223892 -7563204 -1796166

1 0295069 -7300471 -2722984

1 4145128 -7464523 -0823195

1 2265036 -8633545 -1974865

6 6579634 -1685668 -0624185

1 6363850 -0917503 -1371904

1 7078105 -2513033 -1143202

6 7450041 -1143584 0482491

6 6895874 -0467525 1576901

6 8841900 -1259614 0392760

6 7720091 0094176 2553266

1 5818115 -0393224 1666805

6 9667362 -0697995 1368479

1 9283481 -1791943 -0446537

6 9108575 -0017185 2451354

1 7272256 0626071 3387280

1 10746015 -0797287 1284281

1 9749666 0420108 3211550

1 0497043 -0185300 -1343936

6 -4246405 4890799 1515565

6 -4735479 3566783 1629078

6 -4079472 2495945 1059078

6 -2921626 2755103 0272950

S88

6 -2433102 4036291 0064145

6 -3059359 5134819 0752624

1 -5627459 3387139 2222896

6 -0050053 5435943 -2618272

6 1146943 4809984 -2193882

6 1170527 3873015 -1177793

6 -0065831 3579568 -0531743

6 -1243421 4256512 -0805949

6 -1270874 5162311 -1922119

1 2075694 5085364 -2684720

6 -2444810 6619498 -3481759

6 -2465301 5769078 -2398076

1 -3371587 7062676 -3834106

1 -3404645 5544587 -1907023

6 -1230605 6916937 -4144598

6 -0059345 6334491 -3719731

1 -1229158 7594722 -4992897

1 0878036 6541245 -4229213

6 -3174757 7480100 1410801

6 -2536674 6458630 0742557

1 -2749982 8479465 1392923

1 -1616303 6661746 0209603

6 -4371545 7241372 2126685

6 -4890502 5969297 2180542

1 -4866445 8058390 2642989

1 -5795486 5763761 2746073

8 -0082030 2574967 0438569

8 -2325630 1678557 -0374898

15 -0819004 1171244 0024310

8 -0264120 0667962 -1322205

8 -0817363 0242201 1196391

1 -0808181 -1658810 0953416

6 2460572 3268244 -0756812

6 3428005 2936759 -1714740

6 2784874 3106045 0600244

6 4692929 2489771 -1330047

6 4044902 2646012 0976856

6 5014875 2344081 0017525

6 -4598812 1117580 1300248

6 -3955442 0257659 2200507

6 -5795610 0701682 0707013

6 -4517941 -0981195 2513593

6 -6338792 -0550306 1006388

6 -5709596 -1395633 1918206

1 -3019281 0557337 2657882

1 -6306926 1359450 0011695

1 -6140813 -2358176 2162445

1 3192212 3016619 -2770033

1 2059484 3355714 1363394

1 5995719 1993032 0315840

6 4359393 2444967 2435576

6 5734136 2245986 -2391617

9 6700328 1398561 -1971155

9 5640910 2759840 2724031

9 3566653 3185422 3236620

9 4188468 1147511 2810607

9 5196699 1734896 -3515847

S89

9 6352745 3399912 -2739450

6 -3797174 -1883532 3480989

6 -7581200 -0992164 0280105

9 -2716944 -2467120 2905642

9 -3342997 -1200411 4552534

9 -4589206 -2877470 3933756

9 -8504293 -0006602 0227653

9 -7298714 -1326913 -1003434

9 -8158120 -2064485 0856479

6 0300386 -3373957 0927615

7 -0770688 -2635000 0629632

6 -1881818 -3059688 -0136828

6 -2842089 -2101662 -0494166

6 -2077393 -4397000 -0515164

6 -3971115 -2466655 -1224948

1 -2718784 -1071262 -0184353

6 -3201295 -4760940 -1249995

1 -1363839 -5168835 -0254951

6 -4143905 -3795740 -1604313

1 -4717155 -1724889 -1482133

1 -3345332 -5795284 -1540502

35 -5684511 -4304698 -2605940

1 0279412 -4404572 0600934

6 1255846 -3034549 1963504

6 2074207 -4076410 2456457

6 1419368 -1732949 2483923

6 3010588 -3828586 3456605

1 1966999 -5077763 2049202

6 2365915 -1495996 3476064

1 0820453 -0908534 2111810

6 3158463 -2537135 3969518

1 3626140 -4640480 3831492

1 2501026 -0487389 3851497

1 3894284 -2340769 4743372

-----------------------------------------------------------------------------

Type-II Transition State

si-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1880612 cm-1)

Electronic energy=-8496994535

Zero-point correction= 1183153 (HartreeParticle)

Thermal correction to Energy= 1284144

Thermal correction to Enthalpy= 1285088

Thermal correction to Gibbs Free Energy= 1028673

Sum of electronic and zero-point Energies= -8495811382

Sum of electronic and thermal Energies= -8495710391

Sum of electronic and thermal Enthalpies= -8495709447

Sum of electronic and thermal Free Energies= -8495965862

Cartesian Coordinates

6 1224898 -2196105 1303991

6 0505842 -1610543 0218464

8 0204019 -0382212 0190546

8 0134316 -2445818 -0768762

S90

6 -0197859 -1869157 -2044609

1 -0298421 -2719018 -2719877

1 0614237 -1217540 -2376970

1 -1136571 -1314189 -2005817

7 1944943 -1247605 2081668

6 2951017 -0488896 1574132

8 3250748 -0436008 0382689

8 3554028 0215630 2552121

1 1792310 -1181664 3081550

6 1657579 -3601524 1413595

6 0972783 -4682983 0808844

6 2759802 -3926207 2236671

6 1383303 -5998801 1005104

1 0118518 -4488437 0174502

6 3162046 -5246346 2433797

1 3320188 -3129868 2712107

6 2479607 -6296904 1819534

1 0835266 -6801165 0517652

1 4020253 -5450119 3068743

1 2791128 -7325878 1973531

6 4641413 1083735 2144652

1 4343049 1613423 1236072

1 5509732 0469075 1895924

6 4936417 2043261 3268331

6 3902003 2661208 3984018

6 6261183 2375522 3571588

6 4188918 3600865 4974443

1 2872017 2397412 3769885

6 6550202 3317657 4561154

1 7071337 1895453 3028093

6 5514616 3933762 5264765

1 3373761 4078882 5509364

1 7584218 3564967 4784853

1 5737917 4666177 6035361

1 -0803278 0193743 -0375645

6 -7499579 3556642 -0526772

6 -7568184 2173972 -0228876

6 -6456799 1358405 -0283707

6 -5229093 1927094 -0726125

6 -5116019 3253029 -1115961

6 -6253132 4120219 -0950072

1 -8516219 1755149 0097052

6 -2499547 5033820 -3309606

6 -1397229 4981350 -2422866

6 -1443400 4288497 -1227543

6 -2671453 3647896 -0892245

6 -3825608 3776454 -1647532

6 -3738011 4424713 -2928268

1 -0489757 5511706 -2695954

6 -4677727 5075153 -5079636

6 -4813743 4453847 -3857492

1 -5509865 5075151 -5777451

1 -5747157 3966478 -3602506

6 -3464059 5707999 -5438290

6 -2398377 5684783 -4569323

1 -3374353 6199715 -6402211

1 -1455056 6152741 -4837909

S91

6 -7309583 6317361 -0984542

6 -6193901 5527462 -1153397

1 -7234893 7389978 -1137462

1 -5252669 5984349 -1432640

6 -8548872 5749249 -0606105

6 -8636787 4396203 -0377676

1 -9420989 6384296 -0483253

1 -9575640 3947243 -0064660

8 -2714838 2879827 0273386

8 -4130261 1081719 -0854348

15 -2814624 1256989 0103989

8 -1682068 0744262 -0812633

8 -2976925 0631033 1451540

1 -2424609 -1135756 1754970

6 -0262737 4283731 -0326106

6 1027973 4197060 -0865281

6 -0393616 4457838 1060972

6 2153577 4308980 -0049492

6 0736021 4555813 1872438

6 2019704 4492476 1325946

6 -6591654 -0073960 0112930

6 -6038940 -0549139 1310949

6 -7360865 -0942313 -0668666

6 -6278116 -1861125 1720552

6 -7573541 -2262890 -0263732

6 -7043776 -2726963 0937407

1 -5418215 0101344 1916332

1 -7795282 -0587239 -1597261

1 -7213477 -3749388 1252170

1 1159178 4028000 -1927736

1 -1376750 4533171 1507088

1 2894532 4572459 1960618

6 0568380 4697829 3362274

6 3520456 4318060 -0682283

9 4467032 3823607 0145939

9 1545206 5449982 3912857

9 -0613636 5256739 3691650

9 0614227 3489022 3987412

9 3548607 3600469 -1824275

9 3903463 5578220 -1000207

6 -5754685 -2339659 3049513

6 -8316915 -3199086 -1179232

9 -4640502 -1672584 3423704

9 -6666605 -2168530 4032629

9 -5449032 -3656596 3022193

9 -9352022 -2581050 -1790896

9 -7507208 -3666429 -2158767

9 -8808944 -4268615 -0522437

6 -1030136 -2385849 2589872

7 -2068220 -2101606 1798593

6 -2708687 -3039732 0949566

6 -3378188 -2582537 -0194055

6 -2726587 -4409315 1251850

6 -4035793 -3478843 -1033481

1 -3388371 -1527622 -0437016

6 -3369076 -5308480 0405964

1 -2260949 -4783641 2156264

S92

6 -4018674 -4840458 -0735822

1 -4563004 -3118202 -1908636

1 -3379790 -6365616 0644680

35 -4907907 -6073838 -1885840

1 -0704184 -3417745 2588345

6 -0596125 -1555624 3697771

6 0234753 -2155508 4671148

6 -0940847 -0194926 3839010

6 0689040 -1421856 5763856

1 0517859 -3198683 4562012

6 -0472649 0530814 4930620

1 -1563483 0296928 3099537

6 0335998 -0076036 5896578

1 1319279 -1898537 6508342

1 -0725109 1582143 5017163

1 0695915 0498894 6744363

45 4947036 -0942412 -1105281

8 5429635 1055251 -1383802

6 6336076 1357762 -2225602

8 6992659 0541184 -2946938

45 6631368 -1483603 -2739821

8 6192832 -3481205 -2442308

6 5277772 -3787883 -1611194

8 4594054 -2973158 -0913533

8 3576050 -0851696 -2661577

6 3981515 -1079744 -3846512

8 5170145 -1366405 -4193774

8 6433001 -1082557 0346301

6 7621889 -1368982 -0014641

8 8015278 -1570571 -1204420

6 4955785 -5257974 -1459371

1 4319622 -5566451 -2296019

1 4421239 -5439061 -0526491

1 5874329 -5846873 -1505058

6 8652568 -1514857 1084018

1 8432496 -0833799 1908156

1 9653756 -1333959 0690898

1 8611458 -2538808 1470992

6 2939662 -1028933 -4943933

1 3417689 -0922379 -5918157

1 2246622 -0204247 -4764227

1 2365648 -1961705 -4933268

6 6644164 2829037 -2396547

1 7605040 2960799 -2894404

1 6638070 3325105 -1424281

1 5857287 3288616 -3001914

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-si-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1783170 cm-1)

Electronic energy=-91044118311

Zero-point correction= 1299863 (HartreeParticle)

Thermal correction to Energy= 1412880

Thermal correction to Enthalpy= 1413825

S93

Thermal correction to Gibbs Free Energy= 1125092

Sum of electronic and zero-point Energies= -9103111968

Sum of electronic and thermal Energies= -9102998951

Sum of electronic and thermal Enthalpies= -9102998007

Sum of electronic and thermal Free Energies= -9103286739

Cartesian Coordinates

6 0207408 -1471668 2401759

6 -0288414 -1225979 1085071

8 -0697107 -0086849 0718114

8 -0331735 -2287213 0259910

6 -0389391 -2036952 -1156413

1 -0228674 -3010255 -1620205

1 0408625 -1346898 -1442552

1 -1359554 -1638530 -1457396

7 0646489 -0296960 3071640

6 1649228 0490149 2599692

8 2171944 0373987 1495287

8 1977158 1436079 3506875

1 0301454 -0080440 4000008

6 0737452 -2752582 2906842

6 0286644 -4016389 2456550

6 1682611 -2750199 3957295

6 0771282 -5197201 3013264

1 -0441703 -4072604 1658631

6 2161462 -3935695 4512779

1 2061569 -1805385 4329177

6 1712618 -5171464 4046525

1 0403695 -6148554 2637059

1 2895506 -3888296 5312811

1 2083794 -6095528 4479897

6 3074619 2309401 3146805

1 2983378 2568780 2088912

1 4013298 1761459 3268582

6 3024236 3536192 4020117

6 1809798 4183987 4284022

6 4207003 4081781 4530198

6 1783156 5361810 5030924

1 0884489 3757203 3912493

6 4182468 5262046 5276711

1 5153291 3580567 4341268

6 2970490 5906231 5527560

1 0834082 5856672 5213553

1 5109600 5673333 5666122

1 2949651 6823907 6108511

1 -1570591 0200671 -0186332

6 -8287229 2446260 -2620932

6 -8303161 1166935 -2013584

6 -7143691 0528763 -1624716

6 -5901411 1158798 -1916452

6 -5814499 2369359 -2587385

6 -7030444 3077562 -2890547

1 -9260643 0696076 -1808842

6 -2903788 3957502 -4547219

6 -2041259 4249519 -3463127

6 -2315234 3841773 -2171086

S94

6 -3537015 3140786 -1953325

6 -4483882 2939062 -2944341

6 -4144808 3288193 -4297756

1 -1137363 4818065 -3661317

6 -4592125 3304093 -6692479

6 -4965461 2960421 -5411602

1 -5230192 3033332 -7528509

1 -5889336 2419028 -5247394

6 -3383902 4000507 -6931407

6 -2558158 4317617 -5878300

1 -3106934 4271580 -7945694

1 -1618929 4837139 -6048566

6 -8237878 5035575 -3698268

6 -7048920 4398367 -3419723

1 -8224138 6047042 -4093506

1 -6112230 4913186 -3594006

6 -9476339 4391415 -3467621

6 -9496476 3124244 -2934257

1 -10405029 4904468 -3698408

1 -10439466 2624154 -2730211

8 -3798864 2660448 -0668610

8 -4734790 0473566 -1589634

15 -3718456 1042825 -0440358

8 -2355702 0505792 -0931741

8 -4150297 0717963 0952847

1 -3503598 -0848457 1798485

6 -1380010 4187054 -1069617

6 0004096 4138423 -1284900

6 -1844502 4653818 0170918

6 0896454 4571273 -0303427

6 -0946528 5071296 1151703

6 0430751 5045202 0921557

6 -7239374 -0788653 -0929843

6 -6972695 -0905067 0441904

6 -7688732 -1912935 -1629843

6 -7182324 -2120084 1095247

6 -7868351 -3133428 -0973288

6 -7629160 -3241480 0394011

1 -6594251 -0052011 0993486

1 -7896900 -1836601 -2692033

1 -7774075 -4186831 0901892

1 0390747 3748328 -2219524

1 -2907605 4705904 0366526

1 1124485 5375821 1685449

6 -1464798 5522994 2491392

6 2369614 4604314 -0613984

9 3125940 4516535 0505813

9 -0707105 6507791 3021253

9 -2733495 5973374 2423948

9 -1459307 4505256 3395678

9 2737411 3605154 -1440068

9 2715737 5764263 -1223461

6 -6978799 -2211504 2584892

6 -8250528 -4345475 -1780504

9 -6016794 -1364555 3013860

9 -8107552 -1899877 3260363

9 -6622546 -3458123 2968017

S95

9 -9200896 -4054038 -2696816

9 -7185458 -4827291 -2464688

9 -8718250 -5346330 -1008527

6 -2247092 -1682234 3189599

7 -3092856 -1722919 2154797

6 -3446046 -2908265 1460987

6 -3820278 -2831808 0112152

6 -3469815 -4151674 2109395

6 -4189653 -3980665 -0583814

1 -3819267 -1878863 -0402159

6 -3821077 -5303516 1411603

1 -3239742 -4228520 3165890

6 -4176105 -5214094 0066112

1 -4493282 -3915700 -1621979

1 -3837368 -6261630 1918082

35 -4668934 -6791651 -0884213

1 -1855974 -2637245 3515740

6 -2159309 -0574816 4123528

6 -1541293 -0822150 5370157

6 -2638723 0722045 3844639

6 -1424802 0192258 6317017

1 -1157365 -1815078 5588093

6 -2507671 1730546 4795113

1 -3106203 0946055 2891855

6 -1908031 1472236 6031385

1 -0956021 -0015042 7274102

1 -2860038 2729452 4561625

1 -1811327 2265957 6765884

45 4168104 -0304032 0440620

8 4736092 1681357 0064352

6 5796275 1929035 -0566556

8 6609558 1036123 -1011255

45 6194746 -0990283 -0683995

8 5673388 -2941678 -0300292

6 4585926 -3172731 0323678

8 3765199 -2300358 0747663

8 3205737 -0416044 -1398088

6 3875940 -0755345 -2423187

8 5115739 -1041628 -2451805

8 5261726 -0246099 2210351

6 6495742 -0556739 2178585

8 7160928 -0884787 1146441

6 4230981 -4623931 0556970

1 3844719 -5047429 -0376396

1 3467477 -4711532 1330247

1 5127145 -5185580 0829607

6 7236566 -0568303 3498486

1 6771083 0119111 4206362

1 8286894 -0314760 3346017

1 7188451 -1579165 3917712

6 3128886 -0857939 -3736134

1 3768557 -0531580 -4558384

1 2212939 -0266631 -3703401

1 2866967 -1906656 -3913446

6 6155944 3370785 -0838366

1 7182133 3563841 -0513483

1 5464047 4037101 -0326790

S96

1 6110178 3555780 -1916413

6 10265433 -2694039 -3324282

1 10589997 -2968679 -2310160

8 9112928 -3417099 -3710472

1 8403016 -3183806 -3090512

6 10072941 -1173417 -3356176

1 11003466 -0715964 -2990296

8 9784150 -0778806 -4687968

1 9793517 0187108 -4717976

6 8918112 -0735256 -2453195

8 8195586 -1539314 -1863297

8 8774890 0575426 -2426740

1 7969756 0848571 -1895379

6 11412325 -3070122 -4276221

8 12525038 -2618611 -4144611

8 11075881 -3939091 -5236532

1 10123238 -4126459 -5127511

-----------------------------------------------------------------------------

Type-I Transition State

re-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2784146 cm-1)

Electronic energy=-73638429955

Zero-point correction= 0971560 (HartreeParticle)

Thermal correction to Energy= 1049070

Thermal correction to Enthalpy= 1050014

Thermal correction to Gibbs Free Energy= 0846849

Sum of electronic and zero-point Energies= -7362871435

Sum of electronic and thermal Energies= -7362793926

Sum of electronic and thermal Enthalpies= -7362792982

Sum of electronic and thermal Free Energies= -7362996147

Cartesian Coordinates

6 -1381699 -3597644 -0981376

6 -0087846 -3062377 -1185351

8 0059011 -1820680 -1465732

8 0967066 -3885002 -1036923

6 2278877 -3374187 -1315670

1 2304925 -2885990 -2293439

1 2597351 -2666572 -0548757

1 2935732 -4241490 -1314246

7 -2414625 -2639493 -1187106

6 -3392536 -2741879 -2155422

8 -3730788 -3749206 -2745748

8 -3963121 -1515209 -2309142

1 -2124099 -1683002 -1023515

6 -1747738 -4997276 -0744770

6 -3032768 -5303057 -0236257

6 -0869905 -6082276 -0966278

6 -3404683 -6608937 0064126

1 -3751735 -4504025 -0096733

6 -1253418 -7389742 -0671025

1 0112195 -5899212 -1377934

6 -2516094 -7666877 -0145868

S97

1 -4399569 -6802250 0456194

1 -0554202 -8199878 -0860880

1 -2808049 -8687241 0084317

6 -5149366 -1465834 -3139123

1 -5122559 -0472001 -3587216

1 -5066650 -2228261 -3915542

6 -6391156 -1658267 -2303168

6 -6959599 -0569655 -1629404

6 -6959701 -2929462 -2147279

6 -8078749 -0743638 -0814717

1 -6514946 0415464 -1744188

6 -8082389 -3104953 -1336337

1 -6506585 -3777001 -2653021

6 -8643070 -2013660 -0668502

1 -8505147 0107336 -0291783

1 -8519474 -4093565 -1225643

1 -9517589 -2150923 -0038438

1 1008407 -1055879 -1221384

1 -0552128 -0869725 1541452

6 1498373 -5380328 2517232

6 0319224 -4801105 2058745

6 0195773 -3396894 1976518

6 1284681 -2592169 2378341

6 2450553 -3182097 2849489

6 2567413 -4574694 2916111

1 1577568 -6461779 2572415

1 -0513319 -5428828 1761815

1 1217930 -1509772 2347324

1 3260417 -2550102 3191380

1 3485405 -5019394 3287824

6 -1080751 -2841241 1577302

1 -1932445 -3508014 1571906

7 -1340413 -1531231 1582589

6 -2608333 -0918371 1738792

6 -3817903 -1623368 1662893

6 -2620462 0449583 2047187

6 -5022198 -0969347 1901767

1 -3837515 -2670939 1390959

6 -3824984 1100515 2301928

1 -1682386 0994041 2098269

6 -5019213 0386253 2230205

1 -5957756 -1509895 1820832

1 -3831383 2151860 2558788

35 -6673087 1274263 2576337

6 5802023 2756655 -2142221

6 5985392 1461570 -1602126

6 5116792 0918764 -0674693

6 4021697 1722829 -0243202

6 3843635 3030828 -0660556

6 4712943 3561052 -1677319

1 6844441 0881358 -1927070

6 1888322 5924991 0934574

6 0574353 5485937 0649970

6 0302260 4243733 0102623

6 1422197 3414428 -0216624

6 2733257 3851092 -0097843

6 2995544 5100189 0560694

S98

1 -0244985 6166257 0859844

6 4504562 6750541 1525499

6 4305756 5546301 0886774

1 5513377 7065913 1775115

1 5154885 4919981 0640297

6 3408639 7579401 1864842

6 2127721 7172003 1574118

1 3582147 8529070 2361805

1 1275694 7791791 1840583

6 5372353 5293098 -3259970

6 4518715 4834370 -2280783

1 5197175 6265142 -3711480

1 3678216 5444417 -1973836

6 6470094 4510335 -3688812

6 6676014 3266171 -3140658

1 7137884 4888581 -4456886

1 7504287 2645508 -3472051

8 1188372 2151581 -0744097

8 3103504 1176557 0651410

15 1612737 0793668 0083148

8 0710996 0493434 1236716

8 1813125 -0256740 -1021880

6 -1109662 3877180 -0190995

6 -2135970 4354192 0640966

6 -1478506 3150443 -1335647

6 -3477622 4153970 0319170

6 -2824123 2934177 -1638403

6 -3834961 3443346 -0825040

6 5394681 -0441627 -0143897

6 5724767 -1477602 -1028369

6 5457996 -0693835 1235565

6 6126929 -2726535 -0549760

6 5874079 -1939343 1706027

6 6211759 -2964308 0819767

1 5671148 -1304486 -2097647

1 5201979 0089465 1939110

1 6536270 -3928785 1190948

1 -1887248 4881448 1555307

1 -0715483 2757320 -1995394

1 -4876594 3279976 -1068368

6 -3164670 2180082 -2898471

6 -4532600 4755775 1209691

9 -5762221 4278236 0944707

9 -4486919 1884389 -2969818

9 -2863088 2902247 -4000905

9 -2482557 1023029 -2987454

9 -4270133 4510060 2519994

9 -4582153 6100569 1077796

6 6431169 -3829186 -1529820

6 6054165 -2164720 3184172

9 7046520 -3356979 -2634430

9 7221715 -4779646 -0991771

9 5299443 -4448638 -1950954

9 7320234 -1915598 3578519

9 5245397 -1366947 3918937

9 5779450 -3445479 3531905

S99

-----------------------------------------------------------------------------

Type-II Transition State

re-si-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4400643 cm-1)

Electronic energy=-84969970739

Zero-point correction= 1184110 (HartreeParticle)

Thermal correction to Energy= 1284752

Thermal correction to Enthalpy= 1285696

Thermal correction to Gibbs Free Energy= 1031410

Sum of electronic and zero-point Energies= -8495812963

Sum of electronic and thermal Energies= -8495712322

Sum of electronic and thermal Enthalpies= -8495711378

Sum of electronic and thermal Free Energies= -8495965664

Cartesian Coordinates

6 -1756540 -1087735 2767448

6 -0650567 -1445928 1930180

8 -0266240 -0657159 1009507

8 -0028707 -2590692 2192290

6 0952095 -3087816 1259552

1 0539522 -3072891 0249385

1 1866130 -2496070 1306910

1 1147615 -4110304 1573098

7 -2527919 -0015434 2222982

6 -3234853 -0131419 1062038

8 -3275414 -1150662 0378637

8 -3895177 1014186 0815830

1 -2594261 0879919 2684090

6 -2462075 -1981640 3712667

6 -3700067 -1551728 4245830

6 -1969188 -3226252 4168859

6 -4401705 -2313557 5175547

1 -4126817 -0614356 3907898

6 -2681653 -3986826 5095903

1 -1032032 -3603738 3790122

6 -3898292 -3540462 5611530

1 -5352787 -1947581 5552617

1 -2275809 -4943884 5413204

1 -4447324 -4139257 6332230

6 -4872442 1019309 -0268285

1 -4850233 2048111 -0631811

1 -4532696 0355923 -1060664

6 -6242293 0647559 0241068

6 -7107422 1634564 0731260

6 -6662456 -0691223 0244019

6 -8370421 1297301 1218442

1 -6788361 2674319 0727799

6 -7925516 -1028040 0734412

1 -6000514 -1464220 -0136174

6 -8781075 -0037452 1221385

1 -9033100 2073271 1591636

1 -8242703 -2067301 0733559

1 -9765066 -0303250 1598046

1 0784817 -0629295 0509456

S100

45 -2574153 -3485802 -3726439

8 -1670066 -4992764 -2644744

6 -1527323 -4847309 -1389896

8 -1886610 -3835438 -0704666

45 -2853040 -2263872 -1669200

8 -3783436 -0782993 -2787123

6 -3899126 -0927685 -4048533

8 -3497772 -1926232 -4721114

8 -0762661 -2530137 -3982051

6 -0399891 -1669711 -3116594

8 -1020780 -1377235 -2043737

8 -4411801 -4371703 -3382643

6 -5053936 -4059145 -2330975

8 -4677887 -3231242 -1439210

6 -4592491 0189110 -4795926

1 -4217121 1152802 -4446637

1 -4438868 0082459 -5869922

1 -5665515 0149737 -4580836

6 -6396134 -4722859 -2112869

1 -7182272 -3961894 -2136170

1 -6585487 -5469903 -2883606

1 -6416840 -5186961 -1123142

6 0866690 -0894994 -3397278

1 1411291 -0713468 -2468752

1 1485792 -1423653 -4123211

1 0580877 0074855 -3819198

6 -0842186 -5974223 -0646529

1 -1183310 -6005702 0389500

1 -1039496 -6924421 -1145369

1 0240315 -5807431 -0650769

1 0710667 1441495 2816117

6 1444631 -2378264 6107080

6 0441606 -1560405 5592962

6 0739890 -0591044 4614371

6 2072717 -0448230 4178819

6 3068454 -1261338 4708299

6 2760851 -2233048 5665853

1 1198593 -3119128 6861850

1 -0575744 -1662814 5953226

1 2341460 0313277 3453969

1 4094045 -1117343 4391271

1 3549870 -2860129 6068088

6 -0332384 0289752 4163226

1 -1223786 0298323 4776815

7 -0091630 1411113 3460489

6 -0909124 2561696 3454210

6 -1882227 2796984 4440140

6 -0699350 3522330 2452330

6 -2656539 3954154 4400254

1 -2031181 2103960 5260626

6 -1463715 4684801 2423339

1 0066434 3349151 1702517

6 -2446747 4891312 3391478

1 -3407074 4130541 5162068

1 -1302702 5424028 1650056

35 -3508209 6475886 3348866

6 6303974 -0443783 -2983559

S101

6 6101033 -1359967 -1924673

6 5411901 -1017869 -0778264

6 4915333 0313300 -0666436

6 5147198 1277365 -1634694

6 5813664 0895126 -2853333

1 6504335 -2364281 -2020579

6 4917785 5109778 -1589509

6 3508996 5237433 -1580785

6 2658734 4157592 -1409632

6 3271557 2869863 -1282114

6 4631881 2666207 -1461349

6 5501678 3805168 -1533499

1 3094389 6228149 -1734903

6 7711144 4825862 -1590938

6 6919202 3700345 -1527797

1 8792249 4724256 -1572340

1 7376003 2719963 -1457075

6 7131063 6114271 -1675498

6 5762475 6250233 -1675404

1 7768498 6991494 -1731497

1 5304548 7234421 -1728455

6 6606227 1351499 -5114302

6 5970003 1768863 -3965851

1 6704784 2037141 -5950765

1 5571530 2774035 -3913747

6 7125281 0039908 -5220604

6 6970882 -0839072 -4174814

1 7629711 -0271817 -6130145

1 7345209 -1856804 -4246571

8 2467192 1762315 -1063594

8 4192232 0657122 0470294

15 2571137 0912355 0347093

8 2116206 1683075 1545349

8 1895623 -0420640 0005559

6 1184721 4364370 -1463371

6 0635976 5615712 -1123549

6 0304623 3380648 -1942637

6 -0718871 5883261 -1302904

6 -1060788 3641841 -2077140

6 -1585669 4894413 -1774972

6 5254984 -2046423 0285609

6 4699228 -3291188 -0031552

6 5770508 -1849872 1576307

6 4666472 -4320823 0913707

6 5755391 -2888503 2506359

6 5201025 -4130606 2184187

1 4288990 -3454636 -1022682

1 6204760 -0892893 1842085

1 5186285 -4932001 2912432

1 1270602 6398061 -0725878

1 0680906 2405206 -2216471

1 -2640843 5098577 -1908091

6 -1957752 2512580 -2518792

6 -1270749 7239424 -0947673

9 -2244301 7617383 -1801606

9 -3214242 2939411 -2797870

9 -1487317 1905098 -3633677

S102

9 -2052735 1571204 -1562877

9 -1816744 7251677 0294673

9 -0316197 8193653 -0963641

6 4037948 -5633551 0527848

6 6427956 -2716178 3842740

9 4583830 -6133603 -0599689

9 4159052 -6565064 1492653

9 2708528 -5485850 0277138

9 7701647 -3161594 3820612

9 6468292 -1419595 4227325

9 5789035 -3406806 4817901

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

re-si-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1768246 cm-1)

Electronic energy=-91044156706

Zero-point correction= 1302229 (HartreeParticle)

Thermal correction to Energy= 1414497

Thermal correction to Enthalpy= 1415441

Thermal correction to Gibbs Free Energy= 1132657

Sum of electronic and zero-point Energies= -9103113441

Sum of electronic and thermal Energies= -9103001174

Sum of electronic and thermal Enthalpies= -9103000229

Sum of electronic and thermal Free Energies= -9103283014

Cartesian Coordinates

6 -0729224 -2053327 3018850

6 -0477243 -0722265 2556942

8 -0682759 -0438769 1326286

8 -0110088 0187450 3443608

6 0353257 1481941 2998802

1 1120164 1350267 2234064

1 -0473817 2076971 2613789

1 0777580 1946772 3884949

7 -0858176 -2992462 1947467

6 0210273 -3329633 1163939

8 1345103 -2893095 1322925

8 -0163890 -4229511 0236704

1 -1758333 -3326450 1635090

6 -0276520 -2620607 4313959

6 -0487434 -3999642 4540873

6 0316426 -1881039 5360351

6 -0133519 -4605035 5743286

1 -0914956 -4605211 3749346

6 0676982 -2496155 6559583

1 0507177 -0826413 5234377

6 0452174 -3856745 6766265

1 -0308094 -5669234 5875426

1 1143426 -1898374 7338100

1 0735081 -4327922 7702914

6 0891892 -4830312 -0573990

1 0380926 -5095297 -1501254

1 1650507 -4079589 -0786862

S103

6 1469731 -6049515 0099885

6 0851945 -7298575 -0048577

6 2622765 -5948447 0892323

6 1370915 -8429821 0581190

1 -0040246 -7383891 -0664761

6 3141327 -7081479 1522529

1 3107440 -4984670 1018028

6 2518632 -8321844 1369692

1 0884300 -9392946 0454273

1 4034655 -6994011 2134874

1 2927132 -9201588 1859508

1 -0881942 0576466 0954511

45 5038687 -0232035 -0390517

8 5069962 0782397 1411330

6 4200485 0500804 2296429

8 3276753 -0368768 2193522

45 3155851 -1496595 0449234

8 3167478 -2514328 -1363140

6 4015881 -2203772 -2259305

8 4909978 -1305043 -2158362

8 3683599 1146058 -1181202

6 2420784 0926651 -1052921

8 1926238 -0022558 -0389093

8 6273391 -1672799 0406731

6 5754424 -2659115 1020376

8 4511114 -2861338 1201249

6 3957802 -2987895 -3551368

1 2919982 -3081981 -3877419

1 4561259 -2505716 -4320659

1 4344120 -3996856 -3372833

6 6699367 -3697497 1582783

1 6541887 -4646684 1061340

1 7735331 -3380995 1462396

1 6473649 -3860769 2639857

6 1472699 1850283 -1776375

1 0566198 1993268 -1184559

1 1948898 2805280 -2004839

1 1188008 1365842 -2717299

6 4258156 1301385 3580102

1 3772379 0755105 4389738

1 5296458 1521783 3834685

1 3738287 2254545 3435497

1 -3638762 -0748426 1593464

6 -2821207 0462823 6465105

6 -2733173 -0609943 5581232

6 -3062156 -0445222 4221467

6 -3499865 0816154 3772610

6 -3595668 1877907 4666003

6 -3250494 1710698 6010482

1 -2565624 0318956 7510587

1 -2415737 -1581926 5941834

1 -3793688 0967549 2738835

1 -3966240 2833596 4316085

1 -3328983 2549942 6694195

6 -3015074 -1620372 3349041

1 -2991583 -2573465 3861786

7 -3602861 -1623289 2135266

S104

6 -4162603 -2745393 1486685

6 -4286091 -4002938 2101415

6 -4664125 -2565514 0186970

6 -4883770 -5061841 1420983

1 -3937903 -4175870 3113471

6 -5273171 -3621101 -0484083

1 -4577606 -1591043 -0284324

6 -5376335 -4867844 0132809

1 -4973627 -6030054 1900030

1 -5665641 -3478290 -1482417

35 -6200950 -6317623 -0791658

6 -1874457 6384241 -2266979

6 -1617469 6308993 -0877349

6 -2097728 5275924 -0098172

6 -2897274 4275545 -0723336

6 -3234887 4326019 -2067386

6 -2679504 5373849 -2885417

1 -1021116 7090212 -0413942

6 -5887696 2474731 -4149089

6 -5289448 1191871 -4159515

6 -4181305 0881565 -3390892

6 -3625094 1934137 -2598265

6 -4063173 3247398 -2680659

6 -5270453 3529484 -3403798

1 -5718621 0436701 -4810715

6 -7065546 5023615 -4092574

6 -5899851 4803918 -3391867

1 -7536832 6001478 -4059156

1 -5459566 5604336 -2808392

6 -7658725 3986887 -4851886

6 -7079065 2739810 -4878243

1 -8574056 4176901 -5404178

1 -7530863 1932129 -5448107

6 -2288532 6452129 -5038452

6 -2846673 5433596 -4297700

1 -2427793 6468987 -6115419

1 -3412395 4659155 -4799481

6 -1530860 7471310 -4415292

6 -1326069 7431412 -3056345

1 -1103385 8271414 -5011960

1 -0729748 8194695 -2563458

8 -2549284 1648834 -1773510

8 -3367478 3228220 0057087

15 -2729348 1719637 -0132125

8 -3716716 0727471 0400468

8 -1293661 1712003 0389370

6 -3574040 -0474092 -3468782

6 -4375524 -1595151 -3745153

6 -2190145 -0677373 -3346281

6 -3813581 -2860376 -3907705

6 -1637628 -1951601 -3479121

6 -2438297 -3053938 -3767915

6 -1763805 5259992 1352242

6 -0422757 5286014 1751575

6 -2760176 5329432 2337420

6 -0081799 5383868 3103657

6 -2413145 5452280 3682569

S105

6 -1072744 5475339 4077153

1 0357861 5226787 1000651

1 -3804754 5309113 2048669

1 -0809327 5564496 5123968

1 -5451284 -1487249 -3818981

1 -1538265 0159605 -3139716

1 -2005616 -4041246 -3871345

6 -0160530 -2116125 -3227407

6 -4692284 -4023957 -4285992

9 -4756360 -4183332 -5626435

9 0301430 -3312858 -3665386

9 0566332 -1156445 -3850927

9 0122312 -2029944 -1914422

9 -4242612 -5184018 -3768624

9 -5966315 -3849230 -3852608

6 1373278 5351078 3488334

6 -3483840 5658436 4721423

9 2116027 6156720 2703339

9 1575398 5717444 4767942

9 1888738 4096845 3347596

9 -3695257 6968449 4965990

9 -4669312 5131218 4337536

9 -3151759 5087405 5904246

6 9192116 2082948 -2325915

1 9325259 2364769 -1271262

8 9299769 0684416 -2504464

1 8582150 0270046 -1998467

6 7852466 2660215 -2797103

1 7859429 3735891 -2570426

8 7717544 2418876 -4188837

1 6944677 2908229 -4500553

6 6671537 2010522 -2073480

8 6808157 1057953 -1303677

8 5519558 2556292 -2407419

1 4747159 2076786 -1983178

6 10325946 2758463 -3114415

8 10487789 3955556 -3099488

8 11110618 1914741 -3794219

1 10751646 1017188 -3652445

-----------------------------------------------------------------------------

Type-I Transition State

si-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2593188 cm-1)

Electronic energy=-73638427995

Zero-point correction= 0970946 (HartreeParticle)

Thermal correction to Energy= 1048517

Thermal correction to Enthalpy= 1049461

Thermal correction to Gibbs Free Energy= 0844975

Sum of electronic and zero-point Energies= -7362871854

Sum of electronic and thermal Energies= -7362794283

Sum of electronic and thermal Enthalpies= -7362793339

Sum of electronic and thermal Free Energies= -7362997825

Cartesian Coordinates

S106

6 -2800679 1705723 -1962406

6 -1635670 1013163 -2406652

8 -1095178 0072329 -1746774

8 -1103308 1436994 -3568467

6 -0083840 0642335 -4195919

1 -0006892 1031312 -5211625

1 -0381730 -0407247 -4218971

1 0873406 0749539 -3683483

7 -3500751 1058881 -0896436

6 -4365457 0012957 -1124538

8 -4359017 -0736959 -2082540

8 -5258369 -0050101 -0098697

1 -3739834 1597780 -0075950

6 -3539355 2749118 -2696161

6 -3024062 3483046 -3794226

6 -4839641 3106478 -2256865

6 -3767288 4491801 -4405421

1 -2042547 3252379 -4176840

6 -5571937 4118622 -2870243

1 -5295757 2569035 -1433674

6 -5043878 4824646 -3952646

1 -3336100 5021674 -5251132

1 -6568223 4348806 -2501847

1 -5617432 5610470 -4435348

6 -6246319 -1100909 -0187429

1 -5734933 -2066949 -0183813

1 -6786783 -1008833 -1133773

6 -7168671 -0971395 0996508

6 -6658270 -1061205 2299211

6 -8541318 -0775384 0816471

6 -7506690 -0950917 3398902

1 -5592512 -1210379 2443006

6 -9395618 -0676919 1917558

1 -8944508 -0699268 -0190429

6 -8879011 -0761728 3210459

1 -7094115 -1008778 4401731

1 -10460690 -0527668 1763679

1 -9540588 -0679610 4068348

1 0149169 -0257244 -1757814

6 5781532 -1735881 2801043

6 5693144 -0372019 2431344

6 4922529 0051826 1366037

6 4225630 -0938707 0616046

6 4338855 -2297003 0873935

6 5090368 -2720353 2023300

1 6252657 0360740 3006106

6 3572880 -5198099 -1554244

6 2169689 -5031500 -1663931

6 1503082 -4009403 -1019472

6 2270028 -3132620 -0201857

6 3634447 -3267896 -0012079

6 4329721 -4299156 -0733161

1 1607670 -5725624 -2282817

6 6367397 -5444541 -1423449

6 5744340 -4445039 -0708885

1 7449525 -5531722 -1392872

S107

1 6338305 -3751783 -0125628

6 5613730 -6354178 -2202086

6 4245782 -6227729 -2266810

1 6118163 -7140667 -2755305

1 3655729 -6907742 -2875494

6 5867510 -4433693 3571972

6 5143612 -4074114 2456585

1 5886937 -5472755 3887282

1 4595388 -4828098 1904813

6 6580522 -3463447 4315468

6 6533552 -2142263 3936869

1 7151827 -3763245 5188828

1 7061415 -1383640 4508625

8 1609176 -2080514 0433410

8 3408632 -0512957 -0431903

15 1786628 -0584145 -0204974

8 1236336 -0565015 -1648573

8 1258550 0422160 0764011

1 -0103457 1578848 0547931

6 0044885 -3799810 -1206577

6 -0489148 -3711893 -2496531

6 -0820008 -3680480 -0109578

6 -1853973 -3486033 -2685856

6 -2182304 -3469731 -0307105

6 -2710486 -3359490 -1595975

6 4867747 1498314 1026415

6 4632365 2444792 2032250

6 5130851 1953579 -0274448

6 4669706 3811379 1748968

6 5179651 3320398 -0547459

6 4948394 4259210 0459587

1 4412209 2111642 3040507

1 5308140 1239924 -1070207

1 4983063 5319761 0242261

1 0168014 -3795292 -3355499

1 -0427972 -3756838 0897174

1 -3759276 -3146078 -1755025

6 -3090774 -3304359 0880208

6 -2379871 -3304551 -4085316

9 -1752687 -4131603 -4957282

9 -4290137 -3898265 0682502

9 -2561901 -3823715 2009156

9 -3347485 -1995064 1138517

9 -3699478 -3549418 -4170227

9 -2173405 -2044066 -4536838

6 4350976 4802988 2837900

6 5562548 3792531 -1925102

9 4814044 4388722 4037875

9 4892426 6014265 2587065

9 3018256 4983236 2971434

9 4999887 4985380 -2223307

9 6898271 3942603 -2052106

9 5172582 2914787 -2881041

6 0073264 5431945 -2803951

6 -0785814 4791739 -1914477

6 -0362984 3645025 -1210498

6 0942847 3155153 -1424855

S108

6 1785170 3788971 -2329848

6 1357119 4929463 -3019266

1 -0263548 6319426 -3330821

1 -1786447 5178924 -1755554

1 1302409 2293492 -0874232

1 2778220 3393368 -2504625

1 2029871 5424784 -3712952

6 -1297173 3036097 -0284559

1 -2246186 3540984 -0146680

7 -0967141 2138217 0641448

6 -1764628 1781156 1756197

6 -2647223 2690896 2357074

6 -1622740 0493201 2290798

6 -3402487 2304850 3462915

1 -2727461 3709875 1992619

6 -2369305 0111313 3400490

1 -0931536 -0200779 1827957

6 -3258750 1017337 3977783

1 -4082032 3007695 3930621

1 -2269411 -0890319 3801390

35 -4275008 0496219 5507689

-----------------------------------------------------------------------------

Type-II Transition State

si-re-(7-10)Dagger

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2314139 cm-1)

Electronic energy=-84969971643

Zero-point correction= 1183515 (HartreeParticle)

Thermal correction to Energy= 1284306

Thermal correction to Enthalpy= 1285250

Thermal correction to Gibbs Free Energy= 1029013

Sum of electronic and zero-point Energies= -8495813649

Sum of electronic and thermal Energies= -8495712858

Sum of electronic and thermal Enthalpies= -8495711914

Sum of electronic and thermal Free Energies= -8495968151

Cartesian Coordinates

6 1095266 -2358465 -0721659

6 0299557 -1370893 -1372039

8 -0249292 -0406338 -0753931

8 0115413 -1535097 -2696879

6 -0480282 -0469384 -3450551

1 -0283649 -0713728 -4494834

1 -0017460 0487087 -3195893

1 -1556488 -0414307 -3279339

7 1490052 -2014819 0610284

6 2588996 -1250962 0878380

8 3140807 -0522273 0059104

8 2958230 -1409143 2162841

1 1142652 -2530517 1405677

6 1820282 -3476935 -1347037

6 1715700 -3856473 -2708085

6 2648739 -4289063 -0530694

6 2401867 -4963454 -3207302

S109

1 1104688 -3273792 -3378846

6 3322383 -5396949 -1034606

1 2777511 -4037754 0515829

6 3207332 -5748402 -2381830

1 2299445 -5211771 -4260818

1 3948114 -5985024 -0368337

1 3735020 -6611455 -2777253

6 4084779 -0609746 2629663

1 3822520 0445659 2545636

1 4942151 -0806845 1986071

6 4362173 -1002862 4055656

6 3882561 -0231966 5120991

6 5109750 -2155112 4334810

6 4145763 -0603644 6440613

1 3308542 0665685 4911689

6 5371554 -2530721 5651962

1 5488107 -2756390 3511675

6 4889694 -1753794 6708396

1 3770248 0004797 7258393

1 5954739 -3424655 5855246

1 5096177 -2042667 7735170

1 -1310889 0261094 -1092916

45 6966838 1036413 -2244830

8 7025137 -0783908 -3219639

6 6160276 -1667735 -2916446

8 5233822 -1546458 -2053488

45 5068111 0223114 -1003695

8 5045516 2053039 0003225

6 5916660 2931252 -0306198

8 6818311 2811886 -1193023

8 5657530 1744703 -3671276

6 4410417 1558117 -3502420

8 3865493 0974851 -2512251

8 8199835 0279023 -0763843

6 7670754 -0327269 0217263

8 6422578 -0508855 0401150

6 5855071 4249263 0435285

1 5092712 4881063 -0030914

1 6816583 4760713 0378741

1 5570739 4083261 1476614

6 8606824 -0918663 1248886

1 8125431 -0952209 2227673

1 9532072 -0342383 1293141

1 8854706 -1943753 0952368

6 3480458 2097140 -4567353

1 2971654 2982324 -4175138

1 2718870 1350413 -4804358

1 4040202 2367899 -5462922

6 6256499 -2993567 -3638371

1 6391778 -2819619 -4708695

1 5366653 -3595957 -3454845

1 7140171 -3530435 -3277892

6 -7899219 1717215 1767059

6 -7832018 0540202 0982277

6 -6812090 0319178 0077916

6 -5817069 1327895 -0060198

6 -5885079 2545260 0598312

S110

6 -6916785 2742393 1579281

1 -8613971 -0205914 1092993

6 -4217581 5857161 -0442681

6 -2865343 5509055 -0210355

6 -2489331 4246958 0208219

6 -3524761 3296115 0444319

6 -4869280 3593233 0296982

6 -5243846 4886443 -0206003

1 -2100954 6264155 -0370296

6 -6894117 6495063 -0998018

6 -6585553 5241586 -0517036

1 -7925451 6740438 -1233865

1 -7372876 4510170 -0381091

6 -5881967 7464261 -1194135

6 -4571379 7147112 -0924349

1 -6141602 8450120 -1567830

1 -3781072 7875108 -1087014

6 -7975230 4030289 3356046

6 -6980112 3892576 2413521

1 -7997993 4913478 3987592

1 -6225034 4662897 2312023

6 -8964327 3030946 3514905

6 -8922851 1897915 2736456

1 -9745986 3156612 4258015

1 -9666937 1115308 2858459

8 -3168558 2019148 0874371

8 -4728555 1072781 -0900117

15 -3315176 0740469 -0139097

8 -2262704 0846231 -1265250

8 -3351300 -0510090 0676537

1 -2271150 -1908866 0741172

6 -1053884 3913978 0384104

6 -0119458 4325218 -0575980

6 -0589531 3225870 1512106

6 1236372 4039026 -0421064

6 0767023 2938437 1656936

6 1694979 3325073 0687905

6 -6820748 -0913044 -0753489

6 -6980763 -2170801 -0156327

6 -6783743 -0833710 -2152392

6 -7118670 -3317340 -0939708

6 -6940414 -1981875 -2930323

6 -7108275 -3230683 -2331691

1 -7000621 -2252264 0924753

1 -6668902 0130590 -2634360

1 -7242702 -4118108 -2937663

1 -0455766 4848146 -1463790

1 -1286521 2918936 2281351

1 2743489 3060440 0779904

6 1210031 2148754 2857893

6 2221272 4562636 -1432915

9 2760306 5741371 -1028067

9 2479467 2448270 3223545

9 0419687 2374146 3934209

9 1171049 0815861 2628903

9 3248639 3716286 -1632015

9 1643452 4790031 -2636160

S111

6 -7230039 -4665492 -0275548

6 -6906023 -1857322 -4430842

9 -7847247 -4582574 0923099

9 -7924623 -5540854 -1033765

9 -6012675 -5210089 -0055780

9 -7452784 -2926811 -5043043

9 -7562210 -0758159 -4856103

9 -5631689 -1747456 -4890744

6 -1758688 -5228767 -3131508

6 -1226794 -4899478 -1888076

6 -1727848 -3796627 -1164769

6 -2777356 -3032648 -1718802

6 -3287939 -3358319 -2969471

6 -2782962 -4455319 -3678142

1 -1366355 -6083118 -3674169

1 -0422309 -5493707 -1468529

1 -3196467 -2196940 -1168959

1 -4079861 -2757739 -3400567

1 -3193514 -4704469 -4652304

6 -1128850 -3510000 0121807

1 -0384243 -4211468 0481963

7 -1616628 -2660062 1020544

6 -1201550 -2593853 2376165

6 -0854485 -3748024 3092652

6 -1167159 -1343373 3007674

6 -0450249 -3647030 4422734

1 -0927969 -4727350 2630655

6 -0764722 -1242726 4335331

1 -1436172 -0457260 2446715

6 -0407517 -2395335 5035586

1 -0186451 -4537266 4981700

1 -0708113 -0270568 4810368

35 0135718 -2262361 6858031

-----------------------------------------------------------------------------

Type-II Transition State with axial ligand

si-re-(7-10)DaggerTA

-----------------------------------------------------------------------------

Number of imaginary frequencies 1 (-2105552 cm-1)

Electronic energy=-91044139456

Zero-point correction= 1300067 (HartreeParticle)

Thermal correction to Energy= 1412923

Thermal correction to Enthalpy= 1413867

Thermal correction to Gibbs Free Energy= 1125800

Sum of electronic and zero-point Energies= -9103113879

Sum of electronic and thermal Energies= -9103001023

Sum of electronic and thermal Enthalpies= -9103000078

Sum of electronic and thermal Free Energies= -9103288146

Cartesian Coordinates

6 -0036755 -2199445 -1379707

6 -0650497 -0948254 -1674418

8 -1193964 -0216686 -0788737

8 -0669550 -0586313 -2973536

6 -1068726 0748205 -3316519

S112

1 -0752490 0884082 -4351161

1 -0570052 1477730 -2673709

1 -2150108 0872376 -3240377

7 0185772 -2436942 0013325

6 1316791 -2027375 0659496

8 2102328 -1193589 0224157

8 1433958 -2677811 1835031

1 -0366192 -3107609 0527654

6 0678770 -3084156 -2313580

6 0746805 -2904496 -3717867

6 1317593 -4241225 -1797758

6 1421136 -3812379 -4533882

1 0280299 -2043061 -4168489

6 1981198 -5146115 -2619877

1 1302199 -4425967 -0729822

6 2043506 -4941407 -4000728

1 1455973 -3628405 -5604916

1 2457685 -6015730 -2174746

1 2562240 -5646695 -4643641

6 2559103 -2303895 2679993

1 2448812 -1257110 2968039

1 3479688 -2407400 2104941

6 2550989 -3213695 3879238

6 2047257 -2777488 5110042

6 3050917 -4519024 3775249

6 2043106 -3628502 6216841

1 1664522 -1765186 5199216

6 3044361 -5372540 4877703

1 3446906 -4862880 2822783

6 2540092 -4927436 6102419

1 1651507 -3277031 7167184

1 3436188 -6381690 4784761

1 2537813 -5589976 6963442

1 -2130196 0673180 -0946024

45 6435347 0672450 -0647385

8 6585781 -0662682 -2253660

6 5631180 -1501573 -2464629

8 4586546 -1586111 -1770881

45 4287284 -0319574 -0136089

8 4163979 0985038 1476163

6 5119346 1803651 1675910

8 6170034 1916782 0969410

8 5447896 2005908 -1879419

6 4183903 1910088 -2000917

8 3435383 1067709 -1414549

8 7322292 -0725631 0602277

6 6582429 -1581106 1182199

8 5317789 -1669687 1076511

6 4983441 2750139 2848319

1 4414027 3628125 2527450

1 5967346 3078612 3185452

1 4440966 2266890 3663356

6 7272287 -2610134 2051630

1 8207559 -2209202 2444689

1 7504298 -3489804 1441198

1 6614300 -2923644 2863873

6 3503102 2903375 -2917395

S113

1 2945549 3619776 -2307662

1 2788015 2382331 -3558676

1 4238293 3436232 -3520890

6 5796799 -2446646 -3631302

1 5979959 -1873629 -4545018

1 4905243 -3062495 -3747702

1 6670240 -3084315 -3461610

6 -8874290 1976578 1626432

6 -8813817 1128894 0493176

6 -7703953 1082256 -0326299

6 -6606215 1930244 -0010007

6 -6640777 2849994 1025914

6 -7776709 2853299 1906684

1 -9670331 0501079 0263436

6 -4492892 6022808 1422164

6 -3235760 5413521 1649663

6 -3062427 4042922 1615624

6 -4216667 3239142 1384102

6 -5485263 3770735 1220667

6 -5640109 5199029 1184023

1 -2380508 6051217 1854245

6 -6971534 7213864 0859224

6 -6873964 5839973 0884457

1 -7923140 7680066 0621430

1 -7745507 5235696 0663771

6 -5844630 8024501 1133726

6 -4631162 7437655 1405781

1 -5938790 9106073 1116603

1 -3752873 8047397 1600325

6 -8942449 3610457 3907879

6 -7841934 3653903 3080594

1 -8965738 4225105 4802910

1 -7006278 4296385 3330519

6 -10040007 2769086 3608376

6 -10002118 1967809 2491315

1 -10902998 2750480 4267065

1 -10830939 1305013 2257397

8 -4064938 1853758 1352864

8 -5446328 1822689 -0783350

15 -4189412 1051336 -0069982

8 -2986661 1407766 -0972386

8 -4450970 -0391186 0216061

1 -3532208 -1846666 -0185528

6 -1711674 3456209 1799050

6 -0609132 4033295 1154851

6 -1491384 2353076 2634528

6 0672749 3512085 1328206

6 -0208130 1833039 2795884

6 0887218 2394588 2136398

6 -7705502 0198072 -1522250

6 -7970623 -1170935 -1391121

6 -7544165 0731992 -2807747

6 -8083522 -1983837 -2520435

6 -7678431 -0082139 -3933288

6 -7946346 -1444879 -3798939

1 -8089348 -1601109 -0402714

1 -7348218 1791541 -2930279

S114

1 -8058320 -2072633 -4674034

1 -0755695 4877764 0491125

1 -2321289 1902278 3163404

1 1878095 1962453 2230354

6 -0024282 0610158 3652217

6 1842009 4207870 0683739

9 2387313 5128454 1519288

9 1192834 0585412 4246929

9 -0952442 0531669 4634854

9 -0131966 -0529913 2932220

9 2828090 3352493 0354129

9 1483223 4867942 -0442904

6 -8303489 -3464025 -2344293

6 -7508090 0529880 -5298627

9 -9113868 -3724779 -1295119

9 -8858118 -4025016 -3439531

9 -7138985 -4110611 -2111720

9 -8004034 -0255396 -6275549

9 -8115468 1731221 -5386080

9 -6196400 0740038 -5586996

6 -2757703 -3530273 -4967567

6 -2388092 -3764086 -3646462

6 -2906982 -2964694 -2606038

6 -3808946 -1926101 -2922760

6 -4155987 -1688661 -4247428

6 -3634807 -2488583 -5271649

1 -2353736 -4156004 -5757220

1 -1694713 -4564185 -3411068

1 -4243608 -1317372 -2136986

1 -4833679 -0878919 -4489979

1 -3918290 -2298335 -6302688

6 -2478784 -3261254 -1255644

1 -1859106 -4140793 -1117988

7 -3001477 -2734924 -0153547

6 -2781648 -3231803 1158640

6 -2686053 -4607363 1411510

6 -2684915 -2317591 2216017

6 -2467478 -5062604 2710548

1 -2813015 -5325407 0607619

6 -2467925 -2772023 3512613

1 -2756819 -1257256 2009762

6 -2359002 -4142186 3752598

1 -2398516 -6125334 2911664

1 -2361224 -2061040 4323127

35 -2069010 -4768060 5529140

6 11129765 2652925 -1327485

1 10522311 3530025 -1593021

8 10960222 2300667 0031974

1 10023049 2082696 0160859

6 10769361 1524313 -2300075

1 10882088 1919784 -3320154

8 11636929 0427184 -2065052

1 11471998 -0231520 -2752770

6 9323545 1061536 -2108726

8 8590842 1520158 -1231551

8 8989882 0106370 -2954055

1 8068184 -0244335 -2769066

S115

6 12599877 3046109 -1544192

8 13007587 3426671 -2615738

8 13369320 2945694 -0453877

1 12800883 2602793 0262869

Optimized Cartesian Coordinates of Different Stationary Points obtained at

SMD(Toluene)B3LYPdef2-TZVP(Rh)6-31G(CHNOFPBr) Level of Theory --------------------------------------------------------------------------

1 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-6076894789

Zero-point correction= 0158461 (HartreeParticle)

Thermal correction to Energy= 0170114

Thermal correction to Enthalpy= 0171058

Thermal correction to Gibbs Free Energy= 0119751

Sum of electronic and zero-point Energies= -607531018

Sum of electronic and thermal Energies= -607519365

Sum of electronic and thermal Enthalpies= -607518421

Sum of electronic and thermal Free Energies= -607569728

Cartesian Coordinates

6 -0500481 0398522 -0025634

6 -1622374 -0552430 0019874

8 -1514461 -1764901 0055753

8 -2812317 0091897 0018189

7 -0849351 1667855 -0069895

7 -1125795 2770759 -0110500

6 0943497 0078310 -0007941

6 1393033 -1251534 -0103374

6 1901021 1105374 0101099

6 2758849 -1533107 -0089560

1 0670901 -2052761 -0182244

6 3261995 0811779 0111077

1 1588291 2142655 0181230

6 3701576 -0510159 0016462

1 3083605 -2567337 -0164227

1 3980199 1622493 0195908

1 4763375 -0737980 0025134

6 -3975008 -0754376 0051024

1 -3989576 -1358859 0961544

1 -4828109 -0075627 0036327

1 -4001095 -1413122 -0820615

--------------------------------------------------------------------------

2 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-515509185

Zero-point correction= 0161127 (HartreeParticle)

Thermal correction to Energy= 0171089

Thermal correction to Enthalpy= 0172034

S116

Thermal correction to Gibbs Free Energy= 0124321

Sum of electronic and zero-point Energies= -515348058

Sum of electronic and thermal Energies= -515338096

Sum of electronic and thermal Enthalpies= -515337151

Sum of electronic and thermal Free Energies= -515384864

Cartesian Coordinates

6 2785718 0020362 -0044737

8 3258884 -0839799 0677405

7 3499042 0987140 -0690328

1 4497887 0860220 -0738267

1 3055598 1533548 -1413053

8 1458533 0172522 -0294713

6 0593441 -0761946 0389081

1 0764554 -1769637 -0002165

1 0860158 -0771794 1451271

6 -0835670 -0332239 0180060

6 -1247569 0964941 0518520

6 -1780313 -1233180 -0322944

6 -2576630 1351021 0353243

1 -0519834 1672882 0905450

6 -3114998 -0850996 -0480703

1 -1470298 -2239269 -0594570

6 -3515445 0442310 -0144634

1 -2882587 2359700 0617059

1 -3837344 -1561827 -0872226

1 -4551970 0742775 -0270052

--------------------------------------------------------------------------

3 --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-31275766493

Zero-point correction= 0193118 (HartreeParticle)

Thermal correction to Energy= 0205585

Thermal correction to Enthalpy= 0206529

Thermal correction to Gibbs Free Energy= 0151399

Sum of electronic and zero-point Energies= -3127383531

Sum of electronic and thermal Energies= -3127371065

Sum of electronic and thermal Enthalpies= -3127370121

Sum of electronic and thermal Free Energies= -3127425251

Cartesian Coordinates

6 -5765885 -1147995 -0366222

6 -4379032 -1273975 -0438014

6 -3546659 -0198467 -0088088

6 -4128210 1010309 0336068

6 -5511505 1133599 0406004

6 -6333749 0055526 0055948

1 -6401443 -1985572 -0638591

1 -3933287 -2209559 -0767060

1 -3477293 1836085 0604456

S117

1 -5955052 2069137 0734683

1 -7413938 0155869 0113050

6 -2091197 -0363344 -0171164

1 -1743722 -1353081 -0501418

7 -1270844 0582556 0106922

6 0113666 0351828 0077351

6 0712170 -0840064 0524730

6 0941398 1395452 -0371475

6 2096977 -0994831 0496328

1 0096270 -1637088 0929691

6 2323760 1242629 -0419694

1 0479824 2323253 -0694530

6 2891220 0044202 0014955

1 2551139 -1912219 0853966

1 2952177 2048711 -0781751

35 4794386 -0168647 -0026894

--------------------------------------------------------------------------

[Rh2(OAc)4] --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-11353681402

Zero-point correction= 0211337 (HartreeParticle)

Thermal correction to Energy= 0232395

Thermal correction to Enthalpy= 0233339

Thermal correction to Gibbs Free Energy= 0161258

Sum of electronic and zero-point Energies= -1135156804

Sum of electronic and thermal Energies= -1135135746

Sum of electronic and thermal Enthalpies= -1135134801

Sum of electronic and thermal Free Energies= -1135206882

Cartesian Coordinates

45 0002362 -0003583 1190141

45 0003548 -0002368 -1189636

8 -1437572 1460666 -1131699

6 -1856357 1867612 0000996

8 -1445566 1452189 1133307

6 -2951169 2903960 -0001737

1 -3916528 2397556 -0114752

1 -2959531 3458206 0937942

1 -2828253 3584797 -0846379

8 1444014 -1464964 -1131677

6 1861832 -1872893 0001047

8 1449980 -1458595 1133416

6 2956681 -2909054 -0001801

1 2966656 -3461817 0938710

1 2832121 -3591343 -0845047

1 3921698 -2402625 -0117531

8 1466213 1438510 -1130263

6 1872898 1856428 0002841

8 1457917 1444099 1134792

6 2908598 2951782 0000963

1 3461707 2960974 0941291

S118

1 3590532 2828769 -0842801

1 2401586 3916669 -0113250

8 -1450958 -1453947 1130448

6 -1868060 -1861342 -0002727

8 -1456360 -1445583 -1134589

6 -2961662 -2898952 -0000750

1 -2972135 -3449551 -0942519

1 -2834194 -3583144 0840551

1 -3927513 -2394927 0118155

--------------------------------------------------------------------------

(R)-PPA --------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-32225798445

Zero-point correction= 0463833 (HartreeParticle)

Thermal correction to Energy= 0506646

Thermal correction to Enthalpy= 0507591

Thermal correction to Gibbs Free Energy= 0383915

Sum of electronic and zero-point Energies= -3222116012

Sum of electronic and thermal Energies= -3222073198

Sum of electronic and thermal Enthalpies= -3222072254

Sum of electronic and thermal Free Energies= -3222195929

Cartesian Coordinates

6 2198627 3452680 -1404470

6 3141225 2432234 -1129279

6 2808094 1298450 -0413653

6 1473954 1206591 0076958

6 0523969 2201190 -0083122

6 0863290 3340794 -0895534

1 4156053 2551781 -1497019

6 -2714863 2921395 1879895

6 -3488930 1814636 1452463

6 -2957378 0803537 0675990

6 -1599156 0937281 0267495

6 -0825497 2054515 0541008

6 -1359538 3049655 1433142

1 -4521556 1743731 1781817

6 -1144415 5064018 2787068

6 -0592188 4141123 1925859

1 -0535220 5883268 3157699

1 0445536 4238672 1630624

6 -2493097 4952402 3199967

6 -3259079 3899593 2756680

1 -2914817 5691398 3874684

1 -4291178 3791062 3078648

6 0299242 5418563 -2037908

6 -0074365 4347776 -1255223

1 -0438014 6169849 -2305335

1 -1100631 4264902 -0919451

6 1629101 5547139 -2502843

6 2556474 4579835 -2194226

S119

1 1909019 6401120 -3112351

1 3576950 4654048 -2560221

8 -1057617 -0079177 -0528304

8 1122691 0050236 0780165

15 0102714 -1016516 0106324

8 -0282808 -2065371 1070660

8 0770495 -1514820 -1262203

1 1049141 -2441922 -1192998

6 -3820463 -0330839 0238935

6 -3475038 -1670154 0468429

6 -5040752 -0050940 -0392383

6 -4332212 -2696163 0065659

6 -5891726 -1084146 -0788584

6 -5542752 -2415387 -0567256

6 3819396 0231735 -0183330

6 4649457 -0175663 -1238261

6 4007394 -0352528 1079392

6 5647845 -1128748 -1032615

6 5006436 -1305895 1275543

6 5833806 -1703105 0224185

1 4511304 0250815 -2225392

1 3388160 -0051126 1914888

1 6615898 -2436285 0384758

1 -2547928 -1917546 0974454

1 -5322725 0979093 -0583813

1 -6204510 -3216234 -0872750

6 -7166996 -0741775 -1510889

6 -3906823 -4123908 0289858

9 -3390397 -4306299 1523888

9 -8053951 -1759312 -1493248

9 -7776434 0336281 -0965204

9 -6939285 -0438276 -2810702

9 -4935178 -4989454 0149606

9 -2951193 -4500957 -0592285

6 6496235 -1586099 -2189609

6 5170863 -1952319 2626533

9 6607450 -0634596 -3142370

9 7746257 -1914904 -1796905

9 5974857 -2682193 -2789745

9 6464900 -2245513 2885584

9 4727142 -1160811 3625776

9 4483709 -3115152 2707724

-----------------------------------------------------------------------------

N2 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Electronic energy=-1095151359

Zero-point correction= 0005606(HartreeParticle)

Thermal correction to Energy= 0007967

Thermal correction to Enthalpy= 0008911

Thermal correction to Gibbs Free Energy= -0012843

Sum of electronic and zero-point Energies= -109509530

Sum of electronic and thermal Energies= -109507169

S120

Sum of electronic and thermal Enthalpies= -109506225

Sum of electronic and thermal Free Energies= -109527978

Cartesian Coordinates

7 0000000 0000000 0552487

7 0000000 0000000 -0552487

-----------------------------------------------------------------------------

4 -----------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-17430592784

Zero-point correction= 0370258 (HartreeParticle)

Thermal correction to Energy= 0405169

Thermal correction to Enthalpy= 0406113

Thermal correction to Gibbs Free Energy= 0300726

Sum of electronic and zero-point Energies= -1742689020

Sum of electronic and thermal Energies= -1742654109

Sum of electronic and thermal Enthalpies= -1742653165

Sum of electronic and thermal Free Energies= -1742758552

Cartesian Coordinates

6 2289891 0934775 1934022

8 1023181 0962573 1788063

45 0184925 0075983 0135811

8 0475267 1803255 -0950769

6 1578004 1973318 -1566966

8 2555011 1159095 -1580770

45 2396905 -0591548 -0521354

8 2138191 -2310964 0571720

6 1043775 -2492455 1190352

8 0052326 -1688512 1193496

8 -0511883 -0855536 -1559365

6 0312910 -1441445 -2333258

8 1572829 -1513698 -2160628

8 3112986 0364008 1149641

6 -2227126 0722575 0944410

6 -2106115 2189631 0686688

8 -1711790 2988314 1514854

8 -2474221 2509151 -0562506

6 -2313485 3897568 -0909977

1 -2635117 3973939 -1948722

1 -2936700 4530021 -0272483

1 -1268338 4194254 -0810112

7 -1907773 0462422 2227506

7 -1603049 0213816 3283215

6 -3227005 -0231185 0359366

6 -4297986 0216634 -0430994

6 -3133524 -1601912 0656525

6 -5239736 -0690278 -0917595

S121

1 -4394673 1267076 -0670489

6 -4087939 -2497672 0179569

1 -2297953 -1969110 1242164

6 -5145809 -2048370 -0612748

1 -6058558 -0324106 -1530594

1 -3996669 -3552539 0422924

1 -5886636 -2748188 -0988324

6 2853621 1667250 3125672

1 2233967 1487184 4007132

1 3883702 1363133 3315305

1 2833301 2743467 2921037

6 -0251457 -2075884 -3580523

1 -0269229 -1325747 -4379545

1 0376363 -2907202 -3905997

1 -1275157 -2412539 -3407719

6 1735281 3262749 -2335882

1 0866547 3419591 -2980796

1 1781126 4099087 -1630470

1 2646601 3248312 -2934439

6 0920376 -3750631 2013063

1 1423867 -4579131 1510508

1 1415782 -3592683 2977735

1 -0126061 -3997566 2197049

--------------------------------------------------------------------------

(4-5)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-4091764 cm-1)

Hartree-Fock electronic energy HF=-17430425486

Zero-point correction= 0368013 (HartreeParticle)

Thermal correction to Energy= 0402712

Thermal correction to Enthalpy= 0403656

Thermal correction to Gibbs Free Energy= 0300358

Sum of electronic and zero-point Energies= -1742674536

Sum of electronic and thermal Energies= -1742639837

Sum of electronic and thermal Enthalpies= -1742638893

Sum of electronic and thermal Free Energies= -1742742191

Cartesian Coordinates

6 2096912 0963890 2061139

8 0838648 0915312 1842981

45 0134545 0051480 0112362

8 0421159 1831548 -0899106

6 1547973 2072772 -1448418

8 2561945 1310289 -1440948

45 2456593 -0472496 -0427186

8 2223782 -2228064 0628765

6 1108210 -2487857 1168279

8 0059727 -1755106 1112869

8 -0364652 -0869065 -1671191

6 0549651 -1383090 -2398569

8 1791482 -1399297 -2137502

S122

8 3000691 0491492 1307301

6 -1948686 0521912 0558808

6 -2147212 2012879 0491607

8 -1977081 2802790 1399393

8 -2476916 2354460 -0763765

6 -2479703 3767339 -1040001

1 -2700606 3855852 -2103758

1 -3248199 4273988 -0450246

1 -1503317 4200654 -0815912

7 -1901164 0353117 2314163

7 -1608185 -0095737 3285395

6 -3093974 -0344948 0173832

6 -2885689 -1703065 -0131571

6 -4409623 0164420 0128710

6 -3957565 -2517776 -0491077

1 -1883238 -2105186 -0084978

6 -5476037 -0651155 -0233987

1 -4597641 1203641 0379377

6 -5251009 -1995329 -0546409

1 -3782378 -3562702 -0729527

1 -6481706 -0243025 -0267797

1 -6084067 -2632931 -0828860

6 2527851 1662445 3328147

1 1944470 1291529 4175206

1 3592221 1511001 3510428

1 2324689 2734584 3235384

6 0106375 -1998671 -3704576

1 0080236 -1216139 -4471716

1 0811678 -2767637 -4024262

1 -0898763 -2414499 -3612255

6 1677279 3400974 -2156649

1 0829086 3550507 -2829968

1 1659092 4206363 -1414537

1 2611892 3451428 -2716152

6 0996438 -3758136 1976471

1 1817426 -4436654 1741734

1 1039894 -3505863 3041966

1 0036037 -4245347 1791218

--------------------------------------------------------------------------

5

--------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-16335570887

Zero-point correction= 0361019 (HartreeParticle)

Thermal correction to Energy= 0393502

Thermal correction to Enthalpy= 0394446

Thermal correction to Gibbs Free Energy= 0295607

Sum of electronic and zero-point Energies= -1633196070

Sum of electronic and thermal Energies= -1633163586

Sum of electronic and thermal Enthalpies= -1633162642

Sum of electronic and thermal Free Energies= -1633261481

S123

Cartesian Coordinates

6 1723786 0978877 2247477

8 0511296 0979907 1844001

45 0006499 0067010 0071676

8 0455255 1813438 -0931734

6 1657679 2046850 -1298869

8 2654180 1283776 -1127831

45 2388628 -0501147 -0142432

8 1985539 -2252318 0865465

6 0807175 -2475046 1271024

8 -0209260 -1717644 1089327

8 -0258326 -0922069 -1722958

6 0744212 -1438204 -2329793

8 1945271 -1420698 -1931835

8 2709313 0450183 1650432

6 -1945913 0556248 0199771

6 -2208605 2004741 0407810

8 -2241761 2516920 1511333

8 -2375761 2661804 -0749052

6 -2464544 4097180 -0647003

1 -2518733 4459515 -1673528

1 -3360346 4393685 -0094845

1 -1580593 4500083 -0147491

6 -3093770 -0300387 0130257

6 -2955430 -1671849 -0217970

6 -4404057 0196708 0389847

6 -4070897 -2493368 -0308637

1 -1968343 -2057633 -0427134

6 -5508673 -0636168 0316513

1 -4537557 1235652 0672441

6 -5344010 -1981708 -0037892

1 -3954350 -3536213 -0586978

1 -6499294 -0246091 0528432

1 -6212467 -2631149 -0103368

6 1981260 1673027 3563624

1 1424627 1165905 4357982

1 3045571 1668167 3800781

1 1614133 2702263 3515145

6 0441736 -2114177 -3645995

1 0101777 -1364927 -4368322

1 1328071 -2616600 -4034221

1 -0370404 -2835353 -3516912

6 1899110 3374236 -1977817

1 1093646 3591398 -2683370

1 1902504 4165485 -1219789

1 2861859 3373183 -2490356

6 0564576 -3731147 2073685

1 1370662 -4448886 1916328

1 0528862 -3469439 3137180

1 -0398108 -4174164 1808673

S124

--------------------------------------------------------------------------

(5-6)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-1733880 cm-1)

Hartree-Fock electronic energy HF=-2149069992

Zero-point correction= 0523919 (HartreeParticle)

Thermal correction to Energy= 0566906

Thermal correction to Enthalpy= 0567850

Thermal correction to Gibbs Free Energy= 0443738

Sum of electronic and zero-point Energies= -2148546073

Sum of electronic and thermal Energies= -2148503086

Sum of electronic and thermal Enthalpies= -2148502142

Sum of electronic and thermal Free Energies= -2148626254

Cartesian Coordinates

6 -0698123 0266225 -0549321

6 -1338170 -1027025 -0958484

8 -1756253 -1905260 -0220649

45 1315177 -0035992 -0077914

8 1947862 1347353 -1470839

6 3197099 1571451 -1624279

8 4139311 1027423 -0974010

45 3686225 -0387383 0450657

8 3093640 -1793272 1835634

6 1859220 -2021153 2000720

8 0899275 -1444462 1381053

8 1525971 -1537396 -1478599

6 2657879 -2111767 -1628756

8 3722259 -1845383 -0994813

8 1300206 1392891 1423755

6 2383707 1650441 2065749

8 3503783 1099642 1873216

8 -1288696 -1145739 -2297371

6 -1605974 -2447596 -2825807

1 -1426858 -2376536 -3898773

1 -2652147 -2698338 -2632232

1 -0960557 -3208108 -2382058

7 -1461563 0197488 1564897

6 -2655326 0867370 1769885

8 -2740996 2018783 2148023

8 -3693613 0077548 1429204

1 -1476538 -0819570 1524628

1 -0643514 0630561 1982094

6 -1303208 1511264 -1000079

6 -2558721 1535415 -1659393

6 -0648300 2744269 -0770659

6 -3111624 2732290 -2098060

1 -3091517 0608825 -1841559

6 -1210897 3939519 -1204255

1 0297643 2743764 -0247383

S125

6 -2438026 3937235 -1872355

1 -4068058 2729592 -2612237

1 -0693600 4876511 -1020916

1 -2872265 4872598 -2214284

6 -4998058 0680578 1493815

1 -5261723 0851685 2543881

1 -4960966 1660418 1005270

6 -6000727 -0230228 0823187

6 -5618477 -1361423 0094085

6 -7362126 0090591 0921222

6 -6585661 -2154905 -0529659

1 -4568746 -1624233 0022449

6 -8324322 -0700552 0295465

1 -7669857 0965255 1490289

6 -7938297 -1828362 -0434141

1 -6276575 -3033275 -1089829

1 -9375488 -0438986 0380037

1 -8687050 -2447628 -0919992

6 1464613 -3085787 2996520

1 0602174 -2758363 3582418

1 1169156 -3989313 2451698

1 2299770 -3326812 3655303

6 2709720 -3224929 -2648791

1 2191614 -4103232 -2248212

1 2193291 -2922285 -3563105

1 3742792 -3494698 -2871119

6 3577735 2552832 -2707381

1 4505234 3065745 -2445875

1 3744899 2000765 -3639381

1 2776341 3273755 -2877711

6 2278502 2692061 3153368

1 1716227 3557771 2794264

1 1727938 2271785 4002326

1 3269608 2997889 3489849

--------------------------------------------------------------------------

6

--------------------------------------------------------------------------

Number of imaginary frequencies 0

Hartree-Fock electronic energy HF=-21490884312

Zero-point correction= 0526514 (HartreeParticle)

Thermal correction to Energy= 0569365

Thermal correction to Enthalpy= 0570310

Thermal correction to Gibbs Free Energy= 0446159

Sum of electronic and zero-point Energies= -2148561917

Sum of electronic and thermal Energies= -2148519066

Sum of electronic and thermal Enthalpies= -2148518122

Sum of electronic and thermal Free Energies= -2148642272

Cartesian Coordinates

6 -1016297 0292325 -0122605

S126

6 -1551843 -0942773 -0742823

8 -1824735 -1945414 -0080645

45 1245297 -0085833 -0068312

8 1732912 1440619 -1358475

6 2958260 1726967 -1560142

8 3960926 1150362 -1032157

45 3639478 -0417040 0261399

8 3159978 -1969979 1541790

6 1946381 -2235828 1781820

8 0935161 -1629444 1282219

8 1368243 -1415233 -1636668

6 2496955 -1938072 -1922475

8 3598558 -1717158 -1330800

8 1277617 1182934 1576652

6 2393686 1402598 2176921

8 3508439 0909027 1850417

8 -1655235 -0907599 -2077536

6 -2031282 -2142414 -2710280

1 -2006884 -1938366 -3781255

1 -3038894 -2440860 -2408851

1 -1324533 -2935374 -2458488

7 -1266744 0119475 1358956

6 -2579105 0471300 1981686

8 -2618924 0877633 3113514

8 -3560963 0216029 1150562

1 -1137491 -0906109 1483488

1 -0521174 0595631 1894670

6 -1311075 1670450 -0607612

6 -1427940 1971230 -1980876

6 -1426907 2747012 0296608

6 -1681033 3270057 -2413872

1 -1314571 1181775 -2709595

6 -1681281 4046954 -0143113

1 -1296639 2598893 1363035

6 -1817687 4319789 -1502416

1 -1770424 3461529 -3480062

1 -1767935 4845557 0588863

1 -2018025 5330350 -1846451

6 -4919168 0405836 1665213

1 -4946902 -0010869 2676793

1 -5108048 1480372 1728605

6 -5882677 -0281982 0737180

6 -5601108 -1549393 0208746

6 -7106146 0329621 0443779

6 -6536824 -2191402 -0602027

1 -4644195 -2020045 0413533

6 -8046543 -0321173 -0357198

1 -7325238 1317184 0841740

6 -7763078 -1582429 -0882268

1 -6309036 -3170807 -1013073

1 -8993594 0162802 -0577497

1 -8490900 -2086845 -1511356

S127

6 1644620 -3376849 2724004

1 0935838 -3052207 3491128

1 1170897 -4190134 2164238

1 2557787 -3744103 3193207

6 2504955 -2927392 -3064955

1 1965331 -3831220 -2762066

1 1983228 -2505673 -3928249

1 3525971 -3195129 -3338980

6 3242528 2843460 -2537428

1 3556125 2409278 -3493425

1 2350407 3449026 -2700983

1 4063157 3464651 -2170842

6 2347178 2355714 3345858

1 2178991 3371354 2971218

1 1511521 2105635 4005180

1 3284354 2330812 3902511

--------------------------------------------------------------------------

(6-7)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-11137489 cm-1)

Hartree-Fock electronic energy HF=-21490837804

Zero-point correction= 0522661 (HartreeParticle)

Thermal correction to Energy= 0565138

Thermal correction to Enthalpy= 0566082

Thermal correction to Gibbs Free Energy= 0441341

Sum of electronic and zero-point Energies= -2148561119

Sum of electronic and thermal Energies= -2148518643

Sum of electronic and thermal Enthalpies= -2148517698

Sum of electronic and thermal Free Energies= -2148642439

Cartesian Coordinates

6 -0343880 1619499 -0632070

6 0225825 2092355 -1884767

8 -0147280 1502515 -2943671

45 1223478 -0034128 -0084666

8 2893557 0851119 -0905709

6 4018798 0254637 -0819756

8 4232727 -0867308 -0264756

45 2654968 -1891194 0567394

8 0974935 -2801277 1359761

6 -0150797 -2232925 1267314

8 -0365661 -1087291 0730308

8 0855962 -1057894 -1842655

6 1444195 -2172219 -2054556

8 2249029 -2751755 -1264316

8 1690557 0825902 1729447

6 2454040 0208930 2541043

8 2982063 -0933227 2353189

8 1124366 3054009 -1899393

6 1770961 3323206 -3162699

S128

1 2468504 4134779 -2957955

1 1036212 3632110 -3909204

1 2307032 2437571 -3506980

7 -1463308 0744678 -1117419

6 -2792740 1315491 -1183792

8 -3011636 2443298 -1545911

8 -3684503 0384694 -0846350

1 -0993673 0779843 -2260913

1 -1462030 -0177118 -0668483

6 -0619047 2453853 0565089

6 0003618 3696168 0789305

6 -1511860 1982233 1547852

6 -0269269 4433743 1940321

1 0704604 4086821 0063648

6 -1786188 2727365 2693085

1 -1978237 1009382 1431811

6 -1167230 3961117 2898896

1 0224534 5391408 2083651

1 -2482020 2334939 3430112

1 -1378568 4542597 3791747

6 -1345614 -2932737 1867611

1 -1180781 -4010745 1900396

1 -2252264 -2702429 1304187

1 -1485011 -2573720 2893850

6 2788274 0915766 3833716

1 2024584 1655688 4077632

1 3747477 1432834 3715052

1 2895326 0192931 4645334

6 1137323 -2849423 -3369951

1 0068646 -3081551 -3420429

1 1714731 -3767970 -3478317

1 1362378 -2168648 -4196224

6 5196499 0942998 -1469389

1 6136002 0555351 -1072962

1 5137087 2022844 -1316383

1 5168750 0752643 -2548469

6 -5090243 0799721 -0943368

1 -5300671 1016366 -1993859

1 -5206044 1721343 -0368872

6 -5945257 -0313266 -0410694

6 -6416500 -1318797 -1264558

6 -6273967 -0362969 0950452

6 -7204544 -2356915 -0766920

1 -6167937 -1284634 -2322375

6 -7061742 -1400168 1449909

1 -5914509 0416621 1617421

6 -7528005 -2398426 0591228

1 -7568838 -3129439 -1437931

1 -7315488 -1426979 2505685

1 -8145540 -3203766 0978656

--------------------------------------------------------------------------

S129

(6-9)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1(-429039 cm-1)

Hartree-Fock electronic energy HF=-2149047189

Zero-point correction= 0525293 (HartreeParticle)

Thermal correction to Energy= 0567831

Thermal correction to Enthalpy= 0568775

Thermal correction to Gibbs Free Energy= 0444648

Sum of electronic and zero-point Energies= -2148521896

Sum of electronic and thermal Energies= -2148479358

Sum of electronic and thermal Enthalpies= -2148478414

Sum of electronic and thermal Free Energies= -2148602541

Cartesian Coordinates

7 2456318 0861501 1383715

6 2809063 -0105219 0279714

8 4126315 -0248443 0299216

6 1275865 1744518 1217362

6 0451288 1761860 2383970

8 0821948 0734661 3272761

6 0013563 0614097 4447356

8 1997102 -0625938 -0420598

8 -0458067 2530677 2670199

8 -2403611 1647114 -0219703

6 -3576532 1638950 -0710659

8 -4229486 0600333 -1060253

45 -3352285 -1234925 -0812955

8 -2395957 -3029741 -0531916

6 -1229806 -3024985 -0018213

8 -0578579 -1993750 0342611

45 -1423622 -0133256 0077606

8 -2276129 -0318772 1946765

6 -3417744 -0871734 2053005

8 -4106211 -1346715 1092598

8 -0708772 -0016723 -1846405

6 -1401860 -0490836 -2800050

8 -2527834 -1078380 -2681808

1 2219114 0307695 2231103

1 0443347 -0209728 5021111

1 -1019089 0387001 4176046

1 0042625 1534347 5037608

6 1419925 2825844 0257069

6 0410689 3810485 0103987

6 2567638 2953539 -0561023

6 0556096 4848204 -0808590

1 -0477486 3738112 0717177

6 2700278 3999300 -1476194

1 3386244 2241507 -0494292

6 1698491 4957833 -1610623

1 -0237972 5586032 -0896186

S130

1 3600168 4059361 -2083591

1 1801009 5770707 -2323606

1 3320166 1380358 1603182

6 4678505 -1177085 -0711156

1 4155471 -2129045 -0600388

1 4447468 -0756745 -1692721

6 6152712 -1301631 -0471028

6 6650877 -2315365 0357864

6 7046299 -0399766 -1063849

6 8021631 -2426408 0591115

1 5962987 -3021161 0816688

6 8417050 -0509185 -0830477

1 6666658 0386740 -1711038

6 8905739 -1522813 -0002721

1 8399318 -3218261 1231311

1 9103085 0191773 -1296820

1 9973561 -1610712 0175870

6 -3999703 -0977472 3442170

1 -3357530 -1614172 4059251

1 -4027188 0013010 3905213

1 -5005022 -1398755 3410761

6 -0546751 -4361823 0145847

1 0144632 -4511690 -0691080

1 0035351 -4380843 1069925

1 -1278204 -5171242 0142647

6 -4266201 2972258 -0859510

1 -4734092 3236001 0095827

1 -3538551 3748878 -1102736

1 -5043281 2922476 -1623962

6 -0861243 -0313668 -4197490

1 -1175258 0666516 -4573998

1 0230079 -0337040 -4189208

1 -1257000 -1081470 -4864389

--------------------------------------------------------------------------

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8506821 cm-1)

Hartree-Fock electronic energy HF=-53716994532

Zero-point correction= 0986962(HartreeParticle)

Thermal correction to Energy= 1073071

Thermal correction to Enthalpy= 1074016

Thermal correction to Gibbs Free Energy= 0853764

Sum of electronic and zero-point Energies= -5370712491

Sum of electronic and thermal Energies= -5370626382

Sum of electronic and thermal Enthalpies= -5370625438

Sum of electronic and thermal Free Energies= -5370845689

Cartesian Coordinates

6 0470461 -1977787 -0347376

6 0911142 -2508993 0903067

8 1105729 -1795553 1973424

S131

8 1204680 -3784427 0995406

6 1795512 -4280529 2223437

1 2086462 -5305666 1997914

1 1051583 -4264485 3021910

1 2662177 -3684696 2509527

7 -0507883 -0924903 -0187458

6 -1688949 -1021296 0487226

8 -2509211 -0094004 0507268

8 -1812103 -2174283 1149950

1 -0446644 -0103120 -0775892

6 0293193 -2892671 -1527575

6 1358256 -3695014 -1974501

6 -0905728 -2919574 -2256388

6 1220496 -4515533 -3091622

1 2305612 -3678330 -1445752

6 -1040529 -3737331 -3380317

1 -1740680 -2297825 -1952898

6 0017671 -4542256 -3801931

1 2062412 -5121923 -3411767

1 -1979798 -3740299 -3926994

1 -0088272 -5175311 -4678393

6 -2974676 -2345566 2021201

1 -3753511 -2818889 1422150

1 -3324864 -1360431 2328669

6 -2566467 -3195979 3192905

6 -1997051 -2607584 4330842

6 -2741691 -4585346 3162101

6 -1610940 -3393051 5417295

1 -1860283 -1529626 4363990

6 -2357354 -5373933 4248126

1 -3184321 -5048904 2283966

6 -1791111 -4778472 5377538

1 -1175499 -2925044 6295703

1 -2503410 -6449988 4214625

1 -1496699 -5390154 6225910

1 1280462 -0802823 1774385

45 -6871811 0151971 -1252402

8 -6007998 0627215 -3051757

6 -4736321 0652268 -3132440

8 -3927427 0419767 -2177877

45 -4672306 0016474 -0308374

8 -5553112 -0394018 1510021

6 -6823334 -0470620 1576904

8 -7628739 -0320033 0603634

8 -6719868 -1846683 -1718024

6 -5672703 -2483839 -1384224

8 -4662165 -1989687 -0781645

8 -6913891 2142435 -0753900

6 -5886723 2656311 -0208014

8 -4818040 2031995 0099807

6 -7428721 -0730128 2935118

1 -7732445 0227282 3373623

1 -6703266 -1200927 3600173

1 -8320973 -1352556 2839835

S132

6 -5917154 4138868 0073154

1 -5356709 4367659 0981502

1 -6945569 4493084 0159186

1 -5439437 4663991 -0762196

6 -5633350 -3960357 -1695348

1 -6140064 -4505302 -0890427

1 -4603355 -4315190 -1758646

1 -6165916 -4166992 -2625932

6 -4140919 0966910 -4483326

1 -4637549 1841138 -4912574

1 -4318238 0123635 -5159416

1 -3069284 1145999 -4400381

6 7313934 1699073 -2052524

6 7140116 0337989 -1700389

6 6178211 -0066624 -0796035

6 5370467 0942288 -0197181

6 5534656 2296850 -0441439

6 6497817 2700428 -1431213

1 7784782 -0404378 -2162255

6 4304179 5272685 1694951

6 2907541 5129193 1498843

6 2377662 4086288 0766357

6 3291900 3161510 0186331

6 4668465 3284315 0270221

6 5207131 4339303 1086285

1 2240296 5861689 1944232

6 7066073 5494450 2158114

6 6596249 4475408 1358526

1 8130753 5572595 2358138

1 7291653 3757597 0940377

6 6176007 6435142 2727807

6 4823922 6321670 2501816

1 6561750 7236199 3351334

1 4127276 7026753 2947330

6 7580189 4385622 -2820380

6 6650788 4047836 -1860978

1 7672561 5420767 -3135999

1 6017732 4816846 -1435354

6 8409735 3399251 -3404158

6 8273957 2083216 -3028534

1 9140996 3682630 -4155247

1 8890696 1311481 -3481261

8 2759249 2070205 -0509241

8 4374897 0531936 0691468

15 2811608 0626570 0236214

8 1950065 0526520 1460459

8 2526896 -0392865 -0894768

1 1688944 -1143110 -0661098

6 0910081 3917318 0601570

6 0059839 3978115 1716055

6 0346979 3696524 -0660736

6 -1314003 3795275 1566732

6 -1029817 3511531 -0799428

6 -1871295 3543442 0310082

S133

6 5999473 -1509138 -0480136

6 5903171 -2444096 -1524018

6 5944457 -1970974 0840904

6 5763224 -3802157 -1247278

6 5803487 -3335691 1108294

6 5713567 -4260494 0071406

1 5914606 -2102667 -2552566

1 6009129 -1267632 1663173

1 5598429 -5316851 0284938

1 0477903 4142162 2702496

1 0981631 3669630 -1538924

1 -2931454 3344306 0203099

6 -1574792 3233376 -2173971

6 -2225064 3831494 2764973

9 -1593210 4271123 3875926

9 -2915178 3359654 -2238798

9 -1047939 4073743 -3097531

9 -1264461 1977289 -2585729

9 -3281822 4658340 2558527

9 -2739343 2616764 3055756

6 5610231 -4808051 -2355846

6 5773681 -3796569 2540674

9 6507956 -5813005 -2242757

9 4382675 -5388733 -2323546

9 5762793 -4263592 -3578134

9 6993791 -3738262 3117625

9 4953734 -3020955 3292897

9 5334743 -5069092 2658719

--------------------------------------------------------------------------

re-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -6232212 cm(-1)

Hartree-Fock electronic energy HF=-53716892615

Zero-point correction= 0987885 (HartreeParticle)

Thermal correction to Energy= 1074095

Thermal correction to Enthalpy= 1075039

Thermal correction to Gibbs Free Energy= 0854031

Sum of electronic and zero-point Energies= -5370701377

Sum of electronic and thermal Energies= -5370615166

Sum of electronic and thermal Enthalpies= -5370614222

Sum of electronic and thermal Free Energies= -5370835231

Cartesian Coordinates

6 -0356089 0304030 1469178

6 -0823426 -0964886 1018445

8 -0575387 -1448047 -0169430

8 -1506080 -1734682 1827772

6 -2010692 -3000364 1343796

1 -2339373 -3532705 2234988

1 -2850159 -2809257 0674295

1 -1235088 -3559760 0823841

7 -0391562 1282225 0411835

6 -1528035 1615629 -0268014

S134

8 -2602920 1038980 -0124646

8 -1272625 2623089 -1118907

1 0379887 1927361 0310922

6 -0678106 0767322 2859397

6 -0401230 -0056690 3966688

6 -1178384 2055733 3103068

6 -0650398 0381673 5264824

1 0009278 -1049569 3809476

6 -1419068 2495730 4406212

1 -1372916 2726647 2273689

6 -1161638 1661990 5493976

1 -0432315 -0276078 6102084

1 -1809790 3497080 4565956

1 -1348695 2005344 6507559

6 -2393199 3302561 -1760232

1 -2046022 3487856 -2779293

1 -3251696 2632635 -1793884

6 -2697498 4594163 -1043418

6 -1947107 5745954 -1317793

6 -3711075 4653143 -0076828

6 -2202848 6937813 -0639953

1 -1158153 5705655 -2064892

6 -3967195 5847455 0600890

1 -4298184 3765091 0141490

6 -3216192 6990675 0320463

1 -1615680 7824587 -0862092

1 -4755782 5884588 1347672

1 -3418233 7919118 0847607

45 -6938655 -0757369 -0793619

8 -6713166 -1661274 1037000

6 -5628423 -1482074 1679753

8 -4635610 -0790418 1284053

45 -4746112 0170631 -0525449

8 -4991220 1083164 -2359655

6 -6078303 0901985 -3001122

8 -7058857 0192142 -2611062

8 -6085452 -2378774 -1715615

6 -4822230 -2400193 -1873241

8 -4007843 -1506447 -1469357

8 -7701332 0909635 0133749

6 -6898190 1813918 0526523

8 -5629926 1786982 0397258

6 -6213555 1611354 -4326426

1 -6413376 2673280 -4145246

1 -5278015 1540123 -4886372

1 -7035346 1191699 -4907707

6 -7490189 3037390 1182371

1 -6915081 3299522 2073955

1 -7428903 3881110 0486121

1 -8535341 2868524 1443984

6 -4240435 -3568485 -2631348

1 -4066660 -3261668 -3669179

1 -3278584 -3867067 -2209845

1 -4934041 -4410614 -2630344

S135

6 -5510090 -2163801 3021530

1 -4614390 -1833641 3548029

1 -6397689 -1948007 3622614

1 -5472931 -3248540 2874754

1 1182188 0138852 1480037

6 5833112 -3764341 -2349914

6 4673947 -4352507 -1785574

6 3932246 -3717469 -0808460

6 4393721 -2444796 -0364201

6 5575307 -1865860 -0787966

6 6301010 -2502622 -1855591

1 4370065 -5335292 -2134384

6 7834054 0715424 0954880

6 7028058 1868850 0799708

6 5746929 1806008 0287858

6 5259223 0531843 -0127307

6 6054636 -0604898 -0147509

6 7350168 -0545163 0478684

1 7421916 2827735 1124044

6 9387077 -1593793 1310563

6 8161891 -1694443 0688019

1 9981944 -2488386 1470169

1 7802861 -2665321 0368773

6 9873879 -0341255 1753161

6 9109165 0788650 1579391

1 10843301 -0278213 2238412

1 9461524 1755651 1928175

6 8090379 -2562328 -3507974

6 7439138 -1920134 -2477096

1 8951787 -2092395 -3973612

1 7788513 -0950085 -2144840

6 7645899 -3822940 -3971204

6 6538444 -4408277 -3402948

1 8173109 -4318822 -4780749

1 6175718 -5368927 -3758737

8 3959381 0480417 -0631883

8 3620615 -1752137 0569572

15 2801602 -0448605 0031597

8 2299435 0200651 1354479

8 1762966 -0727290 -1008403

1 0235894 -1019348 -0593645

6 4981727 3071065 0093902

6 3715233 3292772 0655986

6 5581429 4102358 -0641349

6 3079759 4522822 0481516

6 4933173 5326964 -0816249

6 3678715 5546513 -0255932

6 2727267 -4364876 -0227942

6 1808537 -5025505 -1058394

6 2500600 -4367199 1156837

6 0709548 -5687695 -0513094

6 1395755 -5027972 1692934

6 0498232 -5702935 0866576

1 1943850 -5005913 -2133443

S136

1 3190451 -3861798 1820619

1 -0353152 -6225487 1288790

1 3237025 2514681 1239876

1 6557205 3942938 -1087596

1 3174874 6496580 -0389068

6 5578902 6386087 -1669042

6 1759102 4803198 1146034

9 1911661 5511926 2286425

9 5068402 7612664 -1428829

9 6913245 6453945 -1459017

9 5407251 6137496 -2988360

9 0937044 5517884 0348416

9 1107655 3662121 1481061

6 -0319989 -6337118 -1397700

6 1111855 -4937506 3168235

9 0059186 -6384715 -2689432

9 -0590981 -7602007 -1005169

9 -1497849 -5661620 -1348499

9 0526276 -6058654 3641109

9 2225827 -4719607 3894608

9 0259235 -3912619 3438066

--------------------------------------------------------------------------

Type II TS re-re-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -2278406 cm(-1)

Hartree-Fock electronic energy HF=-84992912277

Zero-point correction= 1184293 (HartreeParticle)

Thermal correction to Energy= 1284429

Thermal correction to Enthalpy= 1285374

Thermal correction to Gibbs Free Energy= 1034362

Sum of electronic and zero-point Energies= -8498106934

Sum of electronic and thermal Energies= -8498006798

Sum of electronic and thermal Enthalpies= -8498005854

Sum of electronic and thermal Free Energies= -8498256866

Cartesian Coordinates

1 -0447164 0531769 0306269

6 -7180094 -0682673 -2554716

6 -6776499 -1713617 -1671282

6 -5466830 -1851978 -1252683

6 -4513587 -0912859 -1747906

6 -4817248 0021764 -2723380

6 -6192090 0196933 -3105588

1 -7522237 -2428107 -1335314

6 -2389129 1547718 -5295308

6 -1662799 2410685 -4438188

6 -1895534 2458618 -3078342

6 -2900841 1601394 -2545684

6 -3718401 0818450 -3343243

6 -3441839 0741163 -4753228

1 -0910723 3063870 -4871693

6 -3812448 -0195008 -6972918

6 -4130956 -0138691 -5633442

S137

1 -4347444 -0881294 -7623010

1 -4907022 -0784130 -5240596

6 -2791814 0624647 -7509508

6 -2094760 1476151 -6684165

1 -2555404 0571735 -8568109

1 -1299200 2102414 -7079012

6 -7959047 1373339 -4301033

6 -6626664 1231523 -3978666

1 -8269005 2177547 -4962028

1 -5898874 1925606 -4382008

6 -8928878 0486678 -3776056

6 -8544207 -0519573 -2920478

1 -9974266 0608165 -4043984

1 -9279626 -1201501 -2501702

8 -3084168 1572311 -1165110

8 -3209560 -0985278 -1268663

15 -2630874 0228334 -0332749

8 -1112197 0006865 -0451124

8 -3251712 0317928 1026915

1 -2411784 0630134 2626971

6 -1160381 3450584 -2246995

6 0237207 3507910 -2270207

6 -1866041 4422443 -1518737

6 0914195 4529189 -1594126

6 -1183805 5440905 -0858596

6 0212366 5505798 -0894140

6 -5076941 -3007011 -0403507

6 -5904555 -3437110 0644739

6 -3924870 -3754035 -0694485

6 -5602941 -4598115 1356689

6 -3628110 -4910061 0026010

6 -4466436 -5348581 1050530

1 -6786079 -2863227 0906464

1 -3269140 -3446402 -1498874

1 0797349 2744555 -2799954

1 -2949194 4395052 -1492633

1 0739627 6299327 -0377762

6 -1934957 6535023 -0150095

6 2417891 4574957 -1660495

9 2968488 3364084 -1431396

9 -1387871 6818527 1053032

9 -1927822 7686794 -0860031

9 -3233536 6213952 0062995

9 2854460 4974308 -2881887

9 2946034 5430472 -0754144

6 -6456671 -5021860 2521102

6 -2352061 -5656034 -0259322

9 -6638655 -6360900 2549181

9 -5878775 -4685740 3701812

9 -7676917 -4447038 2501941

9 -2473130 -6979521 -0017702

9 -1961331 -5516271 -1549744

9 -1334171 -5205326 0507229

6 -0736935 -3398293 5289547

S138

6 -0497397 -2045311 5073870

6 -1263309 -1319912 4132201

6 -2265920 -1995717 3400682

6 -2501966 -3346714 3633838

6 -1743909 -4050896 4575303

1 -0144001 -3938845 6020719

1 0270056 -1534233 5644679

1 -2868363 -1467238 2668304

1 -3297658 -3849830 3096914

1 -1942223 -5103710 4752851

6 -1015754 0102618 4030413

1 -0310845 0523134 4736000

7 -1809780 0962769 3397806

6 -1881709 2352898 3649246

6 -1331190 2938306 4799489

6 -2591842 3151179 2739948

6 -1478356 4303708 5027631

1 -0809831 2343845 5540937

6 -2747949 4514830 2973291

1 -3024638 2697247 1854640

6 -2188158 5084280 4116510

1 -1056433 4749233 5921288

1 -3295582 5123580 2265522

35 -2405911 6952517 4451126

6 1243621 -0255669 2561711

6 0980177 1036791 2039360

8 0205629 1310955 1073780

8 1569763 2073542 2665728

6 1391225 3376864 2089337

1 1897757 4062498 2770459

1 1851679 3421079 1101455

1 0334536 3638293 2012681

7 0774453 -1334988 1756085

6 1317766 -1716317 0564292

8 2056604 -1022115 -0129777

8 0881321 -2952087 0247702

1 0176476 -2032367 2186573

6 2188692 -0596780 3636234

6 2629868 0314536 4629508

6 2637207 -1933786 3762901

6 3469561 -0090426 5663680

1 2318688 1348642 4581357

6 3477562 -2331351 4802216

1 2335588 -2670748 3028415

6 3903117 -1415953 5764657

1 3788626 0642005 6401184

1 3800031 -3368164 4853502

1 4557162 -1724893 6574982

6 1316892 -3559863 -0998463

1 0409010 -3747041 -1576937

1 1950403 -2852050 -1534423

6 2051535 -4847812 -0712486

6 1489045 -6081937 -1056919

6 3313062 -4822570 -0096794

S139

6 2172789 -7273289 -0800298

1 0511458 -6111299 -1528178

6 3991141 -6012804 0167582

1 3767242 -3870730 0163135

6 3423951 -7241596 -0184276

1 1723964 -8223431 -1077012

1 4967985 -5982771 0643235

1 3956876 -8166552 0018888

45 6482580 -0132573 -1473623

8 6427488 1562787 -0319764

6 5360491 1824568 0326256

8 4299288 1123840 0325826

45 4212910 -0565816 -0840871

8 4263966 -2222580 -2067202

6 5348269 -2511319 -2672425

8 6432947 -1851007 -2603964

8 5775365 0931400 -3077533

6 4515959 1046180 -3231600

8 3623718 0554649 -2469144

8 7085102 -1217271 0165156

6 6200606 -1752157 0906297

8 4940385 -1688712 0723881

6 5332311 -3748371 -3537168

1 5105044 -4620972 -2917255

1 4537289 -3663499 -4284384

1 6292332 -3888781 -4034911

6 6678479 -2500182 2126740

1 6570728 -1850542 3002246

1 6061848 -3385376 2296765

1 7727612 -2780517 2022071

6 4040727 1860123 -4411610

1 4794913 1866927 -5200367

1 3097758 1461569 -4792008

1 3869836 2891339 -4085314

6 5341741 3092564 1145727

1 4774286 2934401 2065180

1 6357518 3417344 1376608

1 4843663 3878699 0568591

1 -4242589 -6258254 1596301

--------------------------------------------------------------------------

Type II TS si-si-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 -241615 cm(-1)

Hartree-Fock electronic energy HF=-8499284276

Zero-point correction= 1185403 (HartreeParticle)

Thermal correction to Energy= 1285613

Thermal correction to Enthalpy= 1286557

Thermal correction to Gibbs Free Energy= 1035427

Sum of electronic and zero-point Energies= -8498098873

Sum of electronic and thermal Energies= -8497998663

Sum of electronic and thermal Enthalpies= -8497997719

Sum of electronic and thermal Free Energies= -8498248849

Cartesian Coordinates

S140

6 1205654 -2294634 1078943

6 0462168 -1692081 0008921

8 0094769 -0490915 0022157

8 0154042 -2511121 -1015967

6 -0409179 -1924924 -2198727

1 -0391732 -2716847 -2948649

1 0196490 -1080317 -2536552

1 -1439368 -1601053 -2036906

7 1914533 -1354480 1879852

6 2945665 -0593393 1435117

8 3279596 -0476439 0253675

8 3530814 0038427 2472406

1 1755350 -1327774 2881257

6 1680858 -3689801 1136738

6 1022256 -4771588 0501909

6 2802179 -4012644 1936740

6 1472401 -6081221 0648890

1 0154153 -4581693 -0114809

6 3245826 -5326837 2081684

1 3342847 -3219902 2440630

6 2588194 -6375315 1438559

1 0940649 -6882010 0140800

1 4118244 -5526153 2698773

1 2933437 -7399146 1549771

6 4624190 0941320 2177607

1 4368254 1531038 1294284

1 5512323 0352820 1937448

6 4851210 1820877 3380898

6 3773990 2429103 4040747

6 6152533 2088069 3819965

6 3996730 3294430 5111978

1 2759935 2216453 3719449

6 6377454 2957529 4890274

1 6994393 1614423 3320951

6 5300368 3563499 5538454

1 3150750 3764204 5605161

1 7393864 3155924 5219257

1 5474026 4238740 6371728

1 -1002664 0183153 -0547004

6 -7567109 3621901 -0395010

6 -7664062 2236555 -0118633

6 -6576170 1392715 -0216543

6 -5345894 1940889 -0679313

6 -5208831 3268280 -1055179

6 -6319409 4161263 -0846314

1 -8613759 1837422 0225966

6 -2594241 5032836 -3268854

6 -1482643 4961515 -2394477

6 -1523863 4259339 -1204522

6 -2753610 3621334 -0869507

6 -3917320 3773990 -1604981

6 -3837390 4437680 -2878817

1 -0573584 5486208 -2672625

S141

6 -4793620 5128062 -5010577

6 -4924570 4495189 -3793434

1 -5634182 5148500 -5698128

1 -5862497 4018403 -3535476

6 -3574690 5745769 -5377565

6 -2498294 5696425 -4522639

1 -3489872 6247187 -6337048

1 -1551562 6153907 -4797136

6 -7321135 6383874 -0817830

6 -6230898 5569378 -1032304

1 -7224262 7456518 -0958226

1 -5287950 6008998 -1332765

6 -8561951 5841253 -0408339

6 -8677650 4487258 -0197319

1 -9413209 6496172 -0248340

1 -9617457 4056926 0138236

8 -2788808 2823686 0280247

8 -4266681 1072251 -0844520

15 -2921942 1212704 0068098

8 -1832029 0724613 -0930553

8 -3010335 0533879 1393524

1 -2405291 -1292761 1658065

6 -0339097 4245130 -0306791

6 0952828 4165666 -0846200

6 -0472279 4408801 1081478

6 2076028 4273327 -0025591

6 0655560 4501500 1895669

6 1939862 4445772 1351140

6 -6746167 -0042063 0156775

6 -6115096 -0581191 1287552

6 -7631550 -0845428 -0570845

6 -6387842 -1890745 1684076

6 -7882798 -2162828 -0176985

6 -7269567 -2692128 0955945

1 -5414978 0019737 1856086

1 -8125395 -0440700 -1448121

1 -7469441 -3711792 1263425

1 1084749 4007650 -1910525

1 -1455892 4483482 1526799

1 2813257 4525932 1987812

6 0488493 4634267 3385465

6 3446767 4291448 -0648485

9 4389844 3796393 0186369

9 1457945 5395538 3938996

9 -0698212 5180714 3721727

9 0548243 3425676 4009176

9 3496759 3580792 -1793103

9 3832057 5554939 -0956032

6 -5771419 -2438887 2943689

6 -8767565 -3029648 -1032392

9 -4614965 -1815017 3258944

9 -6596252 -2295108 4007790

9 -5501761 -3759807 2838092

9 -9814599 -2336986 -1535869

S142

9 -8090256 -3533313 -2091104

9 -9268360 -4079324 -0347655

6 -0989491 -2548350 2438960

7 -2048454 -2255437 1675275

6 -2710625 -3174314 0824749

6 -3428183 -2686188 -0276421

6 -2704867 -4554299 1080030

6 -4104866 -3559399 -1125296

1 -3460560 -1623103 -0478613

6 -3369470 -5430211 0226579

1 -2204171 -4957070 1952759

6 -4062597 -4929074 -0874801

1 -4660450 -3170153 -1970651

1 -3360002 -6494423 0432443

35 -4979128 -6133143 -2041882

1 -0662478 -3579389 2421641

6 -0553871 -1737092 3561019

6 0294690 -2346787 4512682

6 -0914482 -0384232 3737572

6 0750549 -1631307 5617187

1 0584555 -3385307 4380975

6 -0447024 0322856 4841113

1 -1550193 0118401 3016898

6 0380565 -0294322 5784713

1 1394648 -2116042 6344506

1 -0717459 1367357 4956335

1 0740741 0266271 6642043

45 5121460 -0816461 -1094834

8 5951208 1039050 -0736379

6 7031229 1364102 -1326320

8 7687987 0630649 -2133607

45 6975210 -1247957 -2556586

8 6179740 -3106024 -2925017

6 5087099 -3426615 -2352236

8 4425124 -2694699 -1550632

8 4106657 -0059515 -2714221

6 4684112 -0041280 -3847921

8 5860879 -0461037 -4093958

8 6251352 -1599658 0446865

6 7423560 -2032272 0194437

8 7995395 -2012588 -0941150

6 4519125 -4787031 -2676922

1 4092379 -4762867 -3685830

1 3739297 -5060519 -1965961

1 5315883 -5535174 -2674235

6 8188246 -2655490 1337807

1 7986098 -3732729 1349321

1 7865588 -2237682 2293142

1 9261989 -2513484 1201818

6 3890382 0495468 -5015312

1 4554087 0966243 -5743195

1 3135924 1205535 -4672497

1 3380388 -0338327 -5511334

6 7598726 2729295 -1019198

S143

1 8398008 2625945 -0276284

1 6825215 3382671 -0614921

1 8036524 3166853 -1919239

--------------------------------------------------------------------------

Type II TS re-si-(7-10)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1

The smallest frequency is -3683634 cm(-1)

Hartree-Fock electronic energy HF=-84992856403

Zero-point correction= 1183991 (HartreeParticle)

Thermal correction to Energy= 1284281

Thermal correction to Enthalpy= 1285225

Thermal correction to Gibbs Free Energy= 1033659

Sum of electronic and zero-point Energies= -8498101650

Sum of electronic and thermal Energies= -8498001359

Sum of electronic and thermal Enthalpies= -8498000415

Sum of electronic and thermal Free Energies= -8498251981

Cartesian Coordinates

6 -1812336 -1117548 2779621

6 -0669249 -1473324 2004839

8 -0214340 -0697987 1109603

8 -0096092 -2650850 2286176

6 0926687 -3152916 1410093

1 0569225 -3170167 0378911

1 1834805 -2554279 1485652

1 1122172 -4165585 1759525

7 -2528433 -0005596 2240579

6 -3214731 -0058493 1066345

8 -3285594 -1051580 0345681

8 -3827067 1121286 0843782

1 -2620441 0859910 2752502

6 -2541405 -1967321 3735253

6 -3822728 -1552063 4177268

6 -2038198 -3168399 4295531

6 -4549063 -2281145 5114123

1 -4261775 -0651853 3762267

6 -2775289 -3894320 5230433

1 -1072957 -3540104 3987156

6 -4032167 -3460715 5654369

1 -5531295 -1926801 5416198

1 -2356654 -4815666 5628057

1 -4600210 -4032899 6382198

6 -4805518 1195449 -0234092

1 -4724760 2222042 -0595515

1 -4514387 0516474 -1032846

6 -6195954 0908673 0277648

6 -7014779 1951381 0731687

6 -6684672 -0406307 0314657

6 -8298272 1691561 1214324

1 -6643752 2973309 0702457

6 -7967142 -0666550 0800770

1 -6059471 -1221648 -0038209

S144

6 -8776531 0379821 1249783

1 -8924381 2510429 1558188

1 -8336074 -1688316 0824900

1 -9776558 0174466 1622179

1 0896923 -0653886 0558282

45 -2752270 -3417760 -3723340

8 -1866122 -4925790 -2645262

6 -1699424 -4767024 -1392303

8 -2028868 -3736493 -0721892

45 -2956472 -2168950 -1686084

8 -3860910 -0680861 -2785410

6 -3996061 -0826022 -4044317

8 -3639632 -1847144 -4712265

8 -0928379 -2535612 -4028224

6 -0518168 -1681660 -3174453

8 -1123671 -1345824 -2107598

8 -4596306 -4242785 -3330938

6 -5209644 -3903007 -2269011

8 -4786319 -3076278 -1397423

6 -4660574 0304963 -4791156

1 -4298593 1263959 -4414810

1 -4475273 0222432 -5862977

1 -5741261 0262550 -4614259

6 -6564314 -4520559 -2015287

1 -7331043 -3739843 -2058377

1 -6787692 -5289023 -2755965

1 -6591222 -4950601 -1010140

6 0785821 -0982506 -3470123

1 1299238 -0726815 -2541525

1 1419954 -1604426 -4104817

1 0565500 -0055087 -4011174

6 -1030024 -5894558 -0641764

1 -1256432 -5832771 0423773

1 -1355814 -6857189 -1042371

1 0055402 -5828644 -0775137

1 0848461 1444542 2876082

6 1490767 -2379691 6157380

6 0514485 -1524777 5654397

6 0841267 -0558782 4678676

6 2177840 -0460660 4234740

6 3146464 -1311068 4753544

6 2809022 -2276417 5708757

1 1224022 -3117073 6908443

1 -0504260 -1592496 6019290

1 2469554 0292257 3509623

1 4174823 -1205567 4429037

1 3577008 -2933858 6103982

6 -0196940 0362344 4260226

1 -1106537 0365306 4844723

7 0035163 1438693 3506436

6 -0748210 2614810 3472703

6 -1838992 2829018 4331457

6 -0361754 3627447 2582765

6 -2548054 4026344 4275088

S145

1 -2141957 2089686 5064146

6 -1059286 4830901 2541123

1 0492894 3467159 1933674

6 -2155711 5020242 3380748

1 -3391584 4183318 4937455

1 -0748719 5614849 1862399

35 -3130068 6662665 3312981

6 6194517 -0734531 -3090087

6 5996134 -1615713 -2000339

6 5368064 -1214492 -0838936

6 4929059 0137354 -0746606

6 5163365 1069119 -1745221

6 5767174 0627892 -2977432

1 6346970 -2640229 -2087878

6 5079183 4913083 -1757535

6 3677039 5096658 -1699988

6 2795543 4049158 -1493672

6 3363128 2742170 -1364340

6 4706660 2481107 -1587502

6 5614958 3586793 -1710397

1 3292737 6101654 -1842346

6 7858271 4521664 -1862789

6 7026770 3427917 -1758252

1 8934581 4378180 -1884615

1 7450129 2432452 -1692946

6 7324925 5830613 -1936839

6 5963304 6019591 -1885607

1 7993042 6682052 -2025602

1 5541454 7020108 -1930463

6 6482669 0989660 -5281072

6 5916697 1465582 -4118376

1 6576188 1648803 -6139243

1 5565535 2488852 -4079241

6 6935356 -0347279 -5373616

6 6788631 -1191340 -4298114

1 7383142 -0705458 -6295786

1 7112772 -2226893 -4357294

8 2519964 1673290 -1086232

8 4256556 0536464 0406429

15 2648563 0853166 0334160

8 2256590 1644703 1540536

8 1915114 -0468477 0036266

6 1328694 4303549 -1501763

6 0824433 5543972 -1077095

6 0411230 3364021 -2002800

6 -0535133 5842209 -1180094

6 -0949998 3659411 -2073058

6 -1438810 4901851 -1672983

6 5189111 -2207649 0256381

6 4471959 -3385410 0008435

6 5801965 -2040883 1504976

6 4368102 -4373298 0989126

6 5712238 -3044241 2472213

6 4994216 -4215084 2225029

S146

1 3977024 -3517884 -0947027

1 6361971 -1136383 1715277

1 4912506 -4980879 2987448

1 1494844 6282877 -0652404

1 0756960 2397284 -2341272

1 -2495391 5128732 -1734936

6 -1891941 2574409 -2528822

6 -1005286 7209940 -0764066

9 -2347501 7297932 -0698966

9 -3131124 3053044 -2802210

9 -1449959 1958081 -3650788

9 -2029290 1624625 -1584144

9 -0517012 7552614 0457052

9 -0581278 8166996 -1621962

6 3598646 -5634120 0698432

6 6457543 -2896183 3771632

9 2986460 -6115223 1804679

9 2637382 -5430137 -0234245

9 4395915 -6620125 0231568

9 7711210 -3394886 3693171

9 6576553 -1599528 4143289

9 5841537 -3548736 4785866

Optimized Cartesian Coordinates of Different Transition States interacting with imine

obtained at B3LYPLanL2DZ(Rh)6-31G(CHNOFPBr) Level of Theory --------------------------------------------------------------------------

Type-I Transition State interacting with imine (3)

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8519704 cm(-1))

Hartree-Fock electronic energy HF=-7363834631

Zero-point correction= 0968931 (HartreeParticle)

Thermal correction to Energy= 1046887

Thermal correction to Enthalpy= 1047831

Thermal correction to Gibbs Free Energy= 0839821

Sum of electronic and zero-point Energies= -7362865700

Sum of electronic and thermal Energies= -7362787744

Sum of electronic and thermal Enthalpies= -7362786800

Sum of electronic and thermal Free Energies= -7362994810

Cartesian Coordinates

6 2467319 -2349464 1376689

6 2586972 -2949930 0090319

8 3056582 -2355190 -0966306

8 2140292 -4175468 -0093120

6 2094812 -4697039 -1440095

1 1669782 -5694479 -1336146

1 3101668 -4749581 -1857740

1 1466319 -4072721 -2076828

7 3558527 -1455422 1679826

6 4892619 -1781740 1720887

8 5757877 -1028445 2140422

S147

8 5120025 -3020065 1221999

1 3357190 -0590334 2164133

6 1879121 -3132038 2517453

6 0594438 -3693170 2413255

6 2556305 -3252887 3739597

6 0021337 -4377640 3482066

1 0032494 -3590028 1490566

6 1979448 -3933744 4813008

1 3536321 -2803450 3858815

6 0712640 -4503905 4689365

1 -0974535 -4795822 3371473

1 2525265 -4015074 5749037

1 0263272 -5030304 5526549

6 6512592 -3419275 1101441

1 6505705 -4493889 1295651

1 7081258 -2907178 1879590

6 7056525 -3117815 -0273221

6 7475240 -1820197 -0600704

6 7131633 -4122177 -1245437

6 7948418 -1532344 -1880343

1 7420370 -1038789 0149361

6 7614138 -3838172 -2524358

1 6814223 -5132708 -0997877

6 8019222 -2541174 -2844365

1 8256057 -0519176 -2119578

1 7672420 -4627235 -3269005

1 8391235 -2317768 -3840402

1 3028258 -1331911 -0908875

6 -3319138 2809114 -0166805

6 -3344486 1424469 -0467734

6 -2208355 0750891 -0871017

6 -1007798 1499759 -1020799

6 -0929182 2866732 -0806522

6 -2098623 3546531 -0316541

1 -4282722 0882691 -0379972

6 1786304 5326197 -2032264

6 2885436 4839726 -1281602

6 2780293 3732407 -0463798

6 1502429 3110436 -0365276

6 0371145 3569630 -1019858

6 0511354 4679701 -1922955

1 3839673 5352727 -1362939

6 -0366565 6207979 -3606150

6 -0547887 5143438 -2750787

1 -1189325 6539344 -4232845

1 -1507655 4642570 -2711294

6 0881569 6869905 -3681635

6 1934367 6432917 -2912192

1 1007985 7712044 -4355345

1 2903958 6919857 -2974240

6 -3233109 5522090 0549050

6 -2091713 4913955 0074469

1 -3199655 6565468 0848841

1 -1170242 5479417 0008149

S148

6 -4444984 4800660 0659656

6 -4483299 3470709 0311470

1 -5336557 5294779 1033869

1 -5400246 2897014 0414753

8 1390239 1978525 0444008

8 0137726 0805935 -1412357

15 1301543 0532170 -0301626

8 2558937 0125341 -1006288

8 0760251 -0421137 0790832

1 1436382 -1328469 1021293

6 3960308 3190814 0258835

6 5179027 3019665 -0412406

6 3887204 2827889 1610549

6 6286858 2488482 0249552

6 4993698 2281769 2259848

6 6201064 2105566 1587968

6 -2248561 -0715273 -1112760

6 -2828081 -1559872 -0151829

6 -1751853 -1285579 -2291089

6 -2919161 -2931824 -0373408

6 -1851415 -2663263 -2508381

6 -2435047 -3495430 -1556463

1 -3196854 -1138635 0775522

1 -1295808 -0654491 -3045278

1 -2517339 -4560952 -1734481

1 5250917 3262277 -1466862

1 2958279 2954402 2153916

1 7043324 1649199 2090517

6 4835819 1857738 3695162

6 7593908 2352550 -0484437

9 7411904 2080930 -1797594

9 5968343 1372996 4225735

9 4429103 2891298 4469545

9 3876961 0898697 3820847

9 8324218 3489340 -0418705

9 8362360 1363323 0027519

6 -3485898 -3845859 0679370

6 -1304200 -3231143 -3789302

9 -4143962 -3171268 1648510

9 -4342996 -4743983 0151629

9 -2505536 -4558720 1288832

9 -1794993 -2580988 -4872749

9 0045204 -3105006 -3851856

9 -1589823 -4539408 -3937959

6 -7539457 -1279400 -5429883

6 -7928067 -0908668 -4143579

6 -6993666 -0883821 -3095705

6 -5659033 -1241358 -3358291

6 -5273149 -1614246 -4641194

6 -6212170 -1632680 -5679629

1 -8269168 -1294544 -6233983

1 -8961662 -0635515 -3944588

1 -4944485 -1224492 -2542876

1 -4242367 -1893674 -4835276

S149

1 -5907207 -1924157 -6680593

6 -7439045 -0491141 -1755371

1 -8511064 -0260745 -1662956

7 -6656121 -0432367 -0740629

6 -7154762 0002665 0500430

6 -8033758 1092326 0635993

6 -6703851 -0652330 1659442

6 -8468479 1503032 1895737

1 -8354266 1638734 -0245952

6 -7148691 -0258206 2917758

1 -6014977 -1484026 1556249

6 -8029547 0819046 3027895

1 -9138339 2349669 1996377

1 -6809312 -0777061 3807034

35 -8623549 1379779 4754357

--------------------------------------------------------------------------

Type-I Transition State interacting with imine (3)

re-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1

The smallest frequency is -5450690 cm(-1)

Hartree-Fock electronic energy HF=-73638279606

Zero-point correction= 0969242 (HartreeParticle)

Thermal correction to Energy= 1047465

Thermal correction to Enthalpy= 1048409

Thermal correction to Gibbs Free Energy= 0837856

Sum of electronic and zero-point Energies= -7362858718

Sum of electronic and thermal Energies= -7362780495

Sum of electronic and thermal Enthalpies= -7362779551

Sum of electronic and thermal Free Energies= -7362990105

Cartesian Coordinates

6 -0746482 -2699969 -0507037

6 -1844670 -3376390 0089993

8 -2495834 -2956280 1142047

8 -2293496 -4486586 -0455148

6 -3436182 -5142519 0129260

1 -3715702 -5911146 -0589463

1 -3150590 -5592503 1082411

1 -4255701 -4441738 0285177

7 0112974 -2096437 0477209

6 0681189 -2817998 1498636

8 0372875 -3947923 1824978

8 1612280 -2045213 2125897

1 0567003 -1224754 0245228

6 -0104459 -3287003 -1731300

6 -0874992 -3550175 -2878204

6 1275963 -3527351 -1790644

6 -0287552 -4062304 -4032244

1 -1944098 -3359531 -2861879

6 1864641 -4031773 -2951336

1 1897996 -3317634 -0927356

S150

6 1087607 -4305480 -4076511

1 -0904839 -4261946 -4903968

1 2935700 -4213678 -2970796

1 1546927 -4697294 -4979527

6 2345620 -2678814 3190334

1 2581192 -1859713 3877608

1 1699749 -3400703 3695066

6 3613278 -3344034 2699433

6 4370956 -2772294 1668695

6 4071264 -4516462 3310165

6 5566254 -3365385 1258990

1 4015429 -1870892 1181782

6 5271877 -5104676 2907617

1 3481291 -4976818 4099014

6 6022624 -4530532 1880428

1 6140722 -2915563 0453833

1 5612921 -6017669 3387677

1 6952732 -4991577 1560459

1 -1359264 -1347698 -0985719

6 -6712152 2860299 1302334

6 -6915243 1483599 1039580

6 -6004076 0727579 0326930

6 -4857707 1403545 -0183477

6 -4651482 2765473 -0058041

6 -5561150 3520923 0762439

1 -7819721 1014368 1415605

6 -2591071 5206066 -2198661

6 -1287796 4792359 -1832565

6 -1065758 3679374 -1047023

6 -2200924 2969948 -0556308

6 -3501716 3410525 -0757464

6 -3720544 4504725 -1668516

1 -0436097 5347563 -2215353

6 -5179268 5952380 -2979830

6 -5015653 4904252 -2100862

1 -6178249 6229837 -3303045

1 -5884164 4364226 -1744291

6 -4061202 6665301 -3472746

6 -2793523 6293796 -3090716

1 -4206542 7493050 -4160204

1 -1923053 6818364 -3475471

6 -6251411 5564591 1894847

6 -5354193 4886482 1098931

1 -6065779 6604573 2146486

1 -4469809 5394074 0733758

6 -7408255 4920270 2392753

6 -7629536 3594410 2102585

1 -8110105 5470314 3012215

1 -8503870 3080835 2493382

8 -1949688 1864133 0251845

8 -3899792 0655424 -0866915

15 -2497165 0368998 -0080480

8 -1617476 -0275654 -1190865

8 -2633952 -0386856 1200162

S151

1 -2384217 -1962678 1290066

6 0333455 3316073 -0685876

6 0896170 2072671 -1011118

6 1139107 4275356 -0061344

6 2236708 1818159 -0723001

6 2477399 4003782 0236319

6 3039376 2774571 -0094540

6 -6243592 -0720396 0096714

6 -6794437 -1509235 1119328

6 -5975517 -1326808 -1140525

6 -7089960 -2853856 0903211

6 -6258748 -2677251 -1344592

6 -6828275 -3448302 -0331735

1 -6973202 -1078020 2097069

1 -5549668 -0746938 -1948732

1 -7057473 -4494497 -0499666

1 0293039 1314217 -1497713

1 0716335 5239876 0199838

1 4076850 2556989 0134929

6 3285905 5052718 0952668

6 2869482 0523454 -1153585

9 3548082 0661657 -2316449

9 2929458 5150027 2258172

9 4609224 4788604 0921359

9 3100373 6276520 0412070

9 3758266 0071173 -0240522

9 1951800 -0452596 -1346620

6 -7717813 -3686512 1990911

6 -5873427 -3333340 -2644453

9 -7123727 -4897642 2085585

9 -7634081 -3093684 3198796

9 -9027653 -3912913 1743410

9 -6713484 -4338607 -2968342

9 -5855987 -2461832 -3670897

9 -4629203 -3875796 -2563312

6 5213521 0070870 4397350

6 4358086 0477214 5421306

6 3752772 1734844 5365572

6 4010828 2588794 4287551

6 4865846 2186213 3266724

6 5468155 0917033 3305708

1 5680360 -0910176 4433155

1 4166545 -0183556 6261849

1 3544874 3567746 4238615

1 5090605 2847664 2438263

6 6357577 0453166 2234794

1 6908419 -0474987 2444303

7 6479813 1060021 1110823

6 7424102 0589067 0180197

6 7060084 0507058 -1174830

6 8737158 0247144 0549065

6 7969703 0060522 -2128950

1 6050726 0769210 -1469835

6 9658308 -0182888 -0404992

S152

1 9046878 0352550 1584315

6 9265117 -0280413 -1737670

1 7677305 -0017031 -3169923

1 10672425 -0433739 -0115039

35 10522093 -0872922 -3050986

1 3085689 2052024 6162059

--------------------------------------------------------------------------

Type-II Transition State interacting with imine (3)

si-(7-11)Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-8094517 cm(-1))

Hartree-Fock electronic energy HF=-84969880791

Zero-point correction= 1180395 (HartreeParticle)

Thermal correction to Energy= 1281932

Thermal correction to Enthalpy= 1282876

Thermal correction to Gibbs Free Energy= 1018333

Sum of electronic and zero-point Energies= -8495807684

Sum of electronic and thermal Energies= -8495706147

Sum of electronic and thermal Enthalpies= -8495705203

Sum of electronic and thermal Free Energies= -8495969746

Cartesian Coordinates

6 -0257892 -0788931 -0404725

6 0374672 -0980575 0857974

8 0123264 -0274162 1923884

8 1327235 -1879011 0969813

6 2061619 -1967125 2213445

1 2923986 -2592076 1988002

1 1432026 -2436333 2972127

1 2375650 -0980298 2550932

7 -1656180 -0441447 -0282594

6 -2600859 -1159201 0391713

8 -3800525 -0861135 0358962

8 -2071902 -2152006 1115836

1 -2054734 0232296 -0924939

6 0122274 -1664833 -1566485

6 1453754 -1708262 -2014296

6 -0839985 -2404882 -2270311

6 1818025 -2485885 -3110756

1 2214001 -1127351 -1501146

6 -0474693 -3176731 -3375094

1 -1880060 -2383813 -1962266

6 0853254 -3225236 -3798928

1 2855002 -2498531 -3431744

1 -1237093 -3740619 -3905958

1 1133355 -3824574 -4660481

6 -2965804 -2917563 1973208

1 -3426036 -3695474 1363557

1 -3758172 -2253091 2323357

6 -2161602 -3495723 3107347

6 -1473566 -2659291 3998873

6 -2120816 -4879089 3309194

S153

6 -0759758 -3200350 5067722

1 -1490485 -1584371 3845724

6 -1413595 -5423029 4384375

1 -2646264 -5534801 2619471

6 -0730418 -4584701 5264868

1 -0235172 -2541908 5754698

1 -1393249 -6499430 4528878

1 -0179045 -5004419 6101464

1 -0269510 0654684 1714978

45 -7494099 -3353239 -1261752

8 -7141486 -2513920 -3114179

6 -6132814 -1751955 -3256044

8 -5313757 -1414224 -2340884

45 -5624339 -2092581 -0414519

8 -6057852 -2882427 1461963

6 -7019051 -3710958 1577504

8 -7765672 -4127054 0637597

8 -6165496 -4879544 -1710990

6 -4941680 -4745101 -1406114

8 -4415676 -3726384 -0844443

8 -8714130 -1761854 -0770099

6 -8186402 -0705202 -0301927

8 -6945601 -0531362 -0063034

6 -7311182 -4223135 2970707

1 -7880391 -5152107 2923912

1 -7905457 -3472798 3503096

1 -6381077 -4366484 3524323

6 -9107038 0461927 -0026052

1 -8662725 1132650 0709529

1 -10077765 0098229 0315694

1 -9264392 1014392 -0958933

6 -4022677 -5908818 -1706309

1 -4047270 -6606298 -0861744

1 -2996614 -5562208 -1838472

1 -4369636 -6441447 -2593193

6 -5870838 -1187726 -4633788

1 -5831245 -0097977 -4569482

1 -6647044 -1500555 -5331994

1 -4893498 -1531337 -4985460

6 3487314 6129561 -1924390

6 4083632 4889344 -1588895

6 3474886 3994264 -0732021

6 2228914 4373829 -0156317

6 1615212 5593268 -0397953

6 2226622 6488361 -1343842

1 5044948 4637625 -2028271

6 -1202137 7308107 1618147

6 -2252016 6390902 1359511

6 -2051185 5237973 0627809

6 -0744932 5017426 0104519

6 0308498 5903079 0256364

6 0103475 7066011 1076497

1 -3239973 6603219 1758688

6 0908743 9063430 2216398

S154

6 1149154 7967263 1417288

1 1725185 9733650 2468763

1 2150830 7778958 1049581

6 -0388959 9321484 2717189

6 -1419097 8458312 2424720

1 -0564947 10192999 3340479

1 -2416627 8634909 2818006

6 2233916 8523324 -2685143

6 1615062 7699299 -1770990

1 1742979 9439363 -3000086

1 0642889 7968340 -1376864

6 3497976 8186149 -3223840

6 4107054 7010752 -2851964

1 3976212 8848907 -3938642

1 5068457 6728603 -3272850

8 -0519725 3831679 -0602216

8 1612770 3461091 0699053

15 0283779 2661827 0189683

8 -0437123 2117152 1386204

8 0673173 1647396 -0913071

1 0337365 0570102 -0705504

6 -3134792 4245971 0407670

6 -3940170 3816593 1472757

6 -3363709 3704197 -0862471

6 -4926390 2851398 1270675

6 -4343661 2730189 -1052852

6 -5126601 2282454 0009992

6 4093668 2670929 -0454387

6 4537170 1874566 -1522099

6 4257719 2191410 0851445

6 5131571 0636479 -1286717

6 4859826 0951631 1079591

6 5301113 0165618 0017073

1 4387290 2211557 -2540963

1 3906518 2779515 1690857

1 5755176 -0800997 0202863

1 -3774381 4212256 2468003

1 -2770789 4033510 -1706664

1 -5858248 1493562 -0131256

6 -4471676 2110123 -2417322

6 -5775566 2371473 2419635

9 -5535467 3064311 3555451

9 -5692323 1580626 -2633118

9 -4243386 3010139 -3401431

9 -3561035 1116535 -2591285

9 -7097767 2511197 2144033

9 -5569755 1068629 2691368

6 5571533 -0238469 -2430669

6 5057450 0478331 2494852

9 6906527 -0475737 -2388004

9 4966224 -1449701 -2380377

9 5300231 0304269 -3631006

9 6162060 1021725 3060839

9 4011442 0815236 3285721

S155

9 5198011 -0863788 2564201

6 8386885 -3380577 6037945

6 8959268 -3665122 4798826

6 8827280 -2764872 3729566

6 8108827 -1571857 3922144

6 7534682 -1291994 5156863

6 7673866 -2193635 6218599

1 8495729 -4082212 6859780

1 9513451 -4589635 4654311

1 8009833 -0882965 3091907

1 6976267 -0370525 5289774

1 7226385 -1970758 7183125

6 9437320 -3087427 2435206

1 9975764 -4046261 2390059

7 9340856 -2316970 1414683

6 9993298 -2640304 0214105

6 11248636 -3272224 0148207

6 9369696 -2256732 -0984742

6 11845801 -3541275 -1081760

1 11777873 -3522971 1062400

6 9951180 -2535717 -2217299

1 8418803 -1739246 -0937151

6 11187743 -3180585 -2256893

1 12818283 -4018598 -1127278

1 9452975 -2244264 -3134856

35 12006571 -3547602 -3944722

--------------------------------------------------------------------------

Type-II Transition State interacting with imine (3) re-(7-11)

Dagger

--------------------------------------------------------------------------

Number of imaginary frequencies 1 (-5609312 cm(-1))

Hartree-Fock electronic energy HF=-849698241

Zero-point correction= 1182123 (HartreeParticle)

Thermal correction to Energy= 1283319

Thermal correction to Enthalpy= 1284263

Thermal correction to Gibbs Free Energy= 1024430

Sum of electronic and zero-point Energies= -8495800287

Sum of electronic and thermal Energies= -8495699091

Sum of electronic and thermal Enthalpies= -8495698147

Sum of electronic and thermal Free Energies= -8495957980

Cartesian Coordinates

6 0505257 -0382766 2396407

6 1660624 -1190624 2213135

8 2340569 -1288942 1106983

8 2134876 -1861004 3238406

6 3283339 -2714194 3039326

1 3553816 -3051573 4038947

1 2992576 -3547980 2398765

1 4102050 -2161401 2581302

7 -0377094 -0379881 1254289

6 -0889011 -1506515 0673502

S156

8 -0396405 -2631323 0784957

8 -1984328 -1191529 -0038487

1 -0962799 0437402 1149932

6 -0149047 -0344259 3747684

6 0596064 0027864 4881750

6 -1516873 -0609552 3911906

6 -0000431 0099221 6137598

1 1653490 0253257 4777367

6 -2114990 -0528633 5170890

1 -2127154 -0877303 3056222

6 -1361623 -0178520 6290331

1 0597938 0383291 6998998

1 -3174765 -0746163 5270221

1 -1827985 -0115617 7269335

6 -2871055 -2275043 -0450349

1 -3456290 -1815992 -1249949

1 -2280519 -3088142 -0864144

6 -3749981 -2730349 0687467

6 -4806618 -1923503 1134510

6 -3515747 -3962400 1312530

6 -5622274 -2343708 2184648

1 -4984279 -0961154 0662823

6 -4335626 -4383296 2362256

1 -2687251 -4580676 0977718

6 -5388729 -3577577 2798444

1 -6442254 -1712987 2516319

1 -4148397 -5340041 2841879

1 -6026516 -3908289 3613576

45 1611644 -5599270 -2412457

8 2921184 -6210807 -0947924

6 2851484 -5675194 0202027

8 2013434 -4788283 0569121

45 0626194 -4078996 -0821412

8 -0659446 -3483662 -2338155

6 -0570350 -4027808 -3487297

8 0260634 -4924965 -3825136

8 2923492 -4097227 -2950860

6 2826554 -2967975 -2370755

8 1985221 -2659854 -1467206

8 0240537 -7022500 -1790875

6 -0599561 -6719032 -0887404

8 -0697233 -5591601 -0300681

6 -1567654 -3583478 -4534509

1 -1107996 -3614760 -5523965

1 -2413237 -4280182 -4532799

1 -1938372 -2582050 -4311431

6 -1562931 -7798534 -0445665

1 -1252604 -8170736 0536214

1 -2567316 -7382108 -0339487

1 -1564186 -8624640 -1156960

6 3815935 -1899042 -2777282

1 3519956 -0932035 -2368463

1 4805245 -2173300 -2397551

1 3881916 -1852928 -3867051

S157

6 3886663 -6111859 1215866

1 4262833 -7104616 0966099

1 4723830 -5406170 1184640

1 3462769 -6105452 2221854

1 1035352 1057560 2143952

6 6150496 3988103 -1971712

6 6412384 2863454 -1150121

6 5548986 2476172 -0144928

6 4387518 3272521 0064958

6 4115155 4430824 -0638805

6 4983273 4784942 -1731066

1 7320858 2293054 -1322599

6 1881178 7436301 0242436

6 0611463 6828027 0092354

6 0469655 5473518 -0133762

6 1654141 4688919 -0258249

6 2922941 5252027 -0276769

6 3059858 6644388 0061377

1 -0278133 7443631 0191573

6 4408357 8602979 0595715

6 4321764 7269215 0262116

1 5383431 9054032 0754443

1 5225770 6680227 0165173

6 3241393 9389355 0742621

6 2004285 8813316 0572034

1 3325741 10440523 1001169

1 1098297 9400080 0698010

6 5573186 6158839 -3655219

6 4716841 5864623 -2616841

1 5342914 6983714 -4322986

1 3819577 6454884 -2477664

6 6745089 5395047 -3865345

6 7022933 4330198 -3040581

1 7414097 5643578 -4683606

1 7909857 3722981 -3200848

8 1488431 3326797 -0489559

8 3478566 2864251 1039113

15 2096227 2179972 0496261

8 1233279 2104045 1789966

8 2280254 0920706 -0282947

1 2126728 -0569892 0441004

6 -0893858 4906772 -0335984

6 -1411694 3873384 0461898

6 -1707816 5459222 -1330754

6 -2714898 3424638 0257798

6 -3010174 4991913 -1534933

6 -3524888 3973376 -0741608

6 5832645 1278642 0686800

6 6234441 0079843 0079467

6 5731134 1321745 2084930

6 6545919 -1037493 0852723

6 6048265 0201348 2852626

6 6472216 -0979987 2245021

1 6281692 0014867 -1001135

S158

1 5409949 2231389 2576958

1 6734242 -1842854 2846856

1 -0800629 3433254 1241588

1 -1316434 6251462 -1960650

1 -4531408 3601318 -0897109

6 -3825427 5597999 -2645623

6 -3311840 2352319 1127083

9 -4317076 2835554 1895323

9 -3284799 5325222 -3860172

9 -5094351 5137422 -2661661

9 -3880949 6943301 -2544269

9 -3833689 1348251 0391007

9 -2400183 1807804 1969300

6 6881911 -2354373 0205013

6 5842231 0235704 4344323

9 5851664 -3230483 0330682

9 7133705 -2229131 -1115213

9 7956927 -2935493 0776365

9 6706473 -0574724 4990993

9 5983270 1476926 4848701

9 4592440 -0185554 4668428

6 -5098814 -0518641 -4237809

6 -4192204 -0354920 -5284900

6 -3651495 0905730 -5547169

6 -4026649 2004772 -4766054

6 -4932975 1843124 -3723836

6 -5471023 0575994 -3440587

1 -5522657 -1498890 -4032359

1 -3911971 -1206651 -5897764

1 -3614331 2988533 -4966863

1 -5249451 2690865 -3128267

6 -6415924 0370238 -2337544

1 -6887541 -0623212 -2297069

7 -6676178 1266417 -1456814

6 -7661558 1008214 -0486647

6 -7424144 1416441 0837043

6 -8893029 0404993 -0797982

6 -8371222 1188599 1831795

1 -6483058 1895614 1080900

6 -9852943 0191325 0189827

1 -9113508 0134019 -1825937

6 -9581154 0576412 1500917

1 -8176730 1493763 2853785

1 -10804994 -0263877 -0058910

35 -10893768 0285602 2859729

1 -2945002 1034330 -6362140

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