Investigation on Mechanism of Water-Assisted Palladium ... file2 SI. Indirect oxidative addition...

3

Investigation on Mechanism of Water-Assisted Palladium-Catalyzed Benzylic

C–H Amination by N-Fluorobenzenesulfonimide

Yiying Zhenga, Tao Xionga, Yunhe Lv,a Jingping Zhanga,b* and Qian Zhanga*

Table of Content

SI. Indirect oxidative addition pathway 2-4

SII. Pd–F bond cleavage and Pd–OH bond formation 5

SIII. Water-assisted CMD and water-assisted RE 6-8

SIV. Open-shell calculation of water-assisted CMD in pathway A-2i 9

SV. NaHCO3-assisted mechanism 10

SVI. D2O experiment 11-12

SVII. Nucleophilic addition 13

SVIII. Cartesian coordination and energies for all the calculated species 14-57

Electronic Supplementary Material (ESI) for Organic & Biomolecular ChemistryThis journal is © The Royal Society of Chemistry 2013

2

SI. Indirect oxidative addition pathway

Pathway C-1 (Figure S1) shares Com1 with pathway A-1, while the further coordination by NFSI

limits the amount of Com1 to some extent. Com1 can proceed via an agostic C–H to generate IntS1,

which is followed by a facile intramolecular H-transfer via a six-membered transition state TSIntS1-IntS2

to form IntS2. This step is similar as the one suggested by Davies et al.S1 However, both ΔE and ΔG

values of TSCom1-IntS1 are 2.1 kcal/mol lower than those of TSIntS1-IntS2. Hence, the IntS2 species trends

to form Com1 through the reversed reaction instead of IntS2. The formed IntS2 may coordinate with

NFSI to produce IntS3, which undergoes oxidative addition via TSIntS3-IntS4 and IntS4 is generated.

The ΔE value of IntS2 is 8.9 kcal/mol higher than that of IntS3, suggesting the PdIV-complex IntS2 to

be unstable. Our calculation result also reveals that IntS4 disfavors dissociation of N(SO2Ph)2- with

the energy of -70.5 kcal/mol endotherrmically. IntS4 may form IntS5 exothermically by only 0.5

kcal/mol, which is still less stable than IntS3. For the stepwise dissociative reductive elimination,

IntS4 disfavors dissociation of N(SO2Ph)2- with the energy of -70.5 kcal/mol endotherrmically. In the

octahedral structure of IntS5, the –N(SO2Ph)2 ligand is trans to the o-C of a due to the steric repulsion

of the –N(SO2Ph)2, suggesting –N(SO2Ph)2 could not participate in the reductive elimination (RE) to

form o-C-N bond (Figure S2). A similar experimental result was reported by Yu et al.12 While the

ligands in cis to the o-C of a, being –F and –OAc, form highly polarized bond with the Pd center and

possess exceptionally low polarizability (and thus low nucleophilicity).7a For concerted reductive

elimination of C–F and C–O in IntS5, Figure 1 shows that both TSC-F and TSC-O have higher ΔE/ΔG

values, being 0.8/5.8 and 2.1/7.3, respectively, than that of TSIntS3-IntS4 (-6.7/2.2 kcal/mol), favoring

the reversible step of the oxidative addition of NFSI. Therefore, pathway C-1 is unfavorable for the

reaction, which is consistent with our precious experiment5 that no desired product was obtained when

ortho-substituted cyclo-PdII-intermediate and NFSI performed under identical conditions.


3

HN O

Pd

AcOOAc

Me

N(SO2Ph)2

H

F

HN O

Pd

OAc

OAc

Me

F

N(SO2Ph)2

H

[-75.2]-69.7 (-70.2)

[-45.1]

PrC-F

-47.2 (-43.7)

PrC-O

a

HN O

Pd

AcOOAc

Me

N(SHO2Ph)2F

H

HN O

Pd

AcO OAc

Me

N(SO2Ph)2

F

H

HN O

Pd

OAcOAc

Me

N(SO2Ph)2F

H

HN O

Pd

AcO

OAc

Me

H

HN O

Pd

AcOOAc

Me

N(SO2Ph)2

F

H

HN OPd

OAcO

H

Me

O

HN OPd

OAc

OH

Me

O

HN O

Pd

OAc

N(SO2Ph)2AcO F

M e

Pd N(SO2Ph)2O

O

O

O

F

Pd N(SO2Ph)2OO

FO

O

HN O

Pd

OAc

N(SO2Ph)2AcO F

Me

HN O

PdOAc

OAcH

Me

HN O

PdOAc

N(SO2Ph)2AcOF

Me

HN OPd

OAc

OO

Me

Pd

O O

AcO N(SO2Ph)2F

TSCom1-IntS1

[2.4]

[-22.0]

[4.6]0.8 (5.8)

2.1 (7.3)

-22.9 (-20.8)

TSC-O

TSC-F

IntS5

[-21.7]

[1.5]

[-23.4][-40.3]

-37.8 (-37.8)

[-72.2]-62.5 (-69.8)

[-8.8]-6.1 (-6.6)

[3.2]1.5 (5.6)

-22.4 (-20.6)

-6.7 (2.2)

-31.3 (-22.7)

[18.9]23.6 (17.2)

[31.0]33.9 (32.2)

[-14.9]-14.5 (-19.3)

[-24.6]-25.4 (-22.9)

[10.1]

8.5 (11.7)

[2.4]4.5 (6.3) [14.8]

6.4 (9.6)

[-11.0]-13.9 (-14.8)

[-8.1]

-6.7 (-7.4)[0.0]

0.0 (0.0)

E(G)[G

sol]

Pathway A-1 Pathway B-1 Pathway C-1

4H2O

NFSI

NFSI

Pd(OAc)2

Com1

Com2

Com3

Int1

Int2

IntS1

IntS2IntS3

IntS4

Int3

Int4

TSCom3-Int1

TSCom2-Int2

TSIntS1-IntS2

TSIntS3-IntS4

a

NFSI

7H2O

Figure S1. DFT computed energy profiles for pathways A-1, B-1, and C-1. The relative energy ΔE, free energy ΔG in gas-phase (in

parenthesis) and 1,2-dichloroethane (DCE) ΔGsol (in square brackets) are given in kcal/mol.


4

TSIntS3-IntS4 IntS4 IntS5

TSC-F TSC-O

Figure S2. Selected structure for pathway C-1.


5

SII. Pd–F bond cleavage and Pd–OH bond formation

The structures illustrated in Figure S3 show that Int4 has two η2-acetate ligands, and the longest Pd–O

bond may dissociate under the nucleophilic attack of the H2O molecule. Consequently, Int4 undergoes a

ligand exchange process to generate Int5. The Pd–F bond is then cleaved via a four-memebered

transition state TSInt5-Int6 with the aid of the Pd–H2O coordination. The ΔE/ΔG values of TSInt4-Int5 (-

24.6/-1.5 kcal/mol) and TSInt5-Int6 (-21.3/3.4 kcal/mol) are much lower than that of TSIntS1-IntS2 (8.5/11.7

kcal/mol) in pathway C-1, hence, the process for the Pd–F cleavage/Pd–OH formation is favorable. Int7

then coordinates with a+3H2O to form Int8 for further reaction. These results substantiate that that the

ionization of the Pd–F bond in water is facilitated by both Pd–H2O coordination and hydrogen bonding

to the F-ligand.

Pd N(SO2Ph)2AcOO

F

O

HO

(H2O)3

H

HN O

Pd

O

NOHO

H2C

O

H

SO2Ph

SO O

Ph

O(H2O)4

(H2O)3

Pd N(SO2Ph)2AcOO

F

O

(H2O)4

Pd N(SO2Ph)2OO

FO

O

4H2O

Pd N(SO2Ph)2OO

OHO

O

(H2O)3

Pd N(SO2Ph)2AcOO

F

O

HO

(H2O)3

H

Pd N(SO2Ph)2OO

HOO

O

(H2O)3

HF

a + 3H2O

HF

-46.3 (-22.2)-44.3 (-19.8)

-21.3 (3.4)

-44.4 (-20.0)

-24.6 (-1.5)

-63.8 (-41.6)

-37.8 (-17.8)

Int8

Int7Int6

TSInt5-Int6

Int5

TSInt4-Int5

Int4

E(G)

Figure S3. Energy profiles for pathway B-2. The relative energy (ΔE) and free energy (ΔG) are given in

kcal/mol.


6

SIII. Water-assisted CMD and water-assisted RE

Taking Int3 as reactant, there are two possible pathways: A-2i) Int3 → TSInt3-Int9 → Int9 (-

NHSI·2H2O) → Int10 → TSInt10-Int11 → Int11 and A-2ii) Int3 → TSInt3-IntS6 → IntS6 → TSIntS6-IntS7

→ IntS7 (- NHSI·2H2O) → Int11. The corresponding DFT computed energy profiles are given in

Figure S4.

-79.5 (-69.2)

Water-assisted RE

TSInt13-Int14

NHSI2H2O

NHSI2H2O

-109.5 (-96.2)

IntS9

-42.2 (-24.5)

TSIntS8-IntS9

-69.2 (-45.1)IntS8

-67.3 (-40.1)

TSInt2-IntS8

tInt14

-70.9 (-52.2)

-80.6 (-62.2)Int13

-76.3 (-54.4)

Int12

-56.3 (-30.2)TS

Int8-Int12

Int8-63.8 (-41.6)

E(G)

-46.7 (-28.2)

IntS7

TSIntS6-IntS7

-70.6 (-46.4)IntS6

-52.5 (-28.3)

TSInt3-Int1S6

-85.2 (-75.3)Int11

-74.0 (-61.5)

TSInt10-Int11

-84.0 (-72.6)Int10

-82.8 (-62.6)Int9

-58.4 (-33.3)

TSInt3-Int9

-62.5 (-39.8)Int3

Pathway A-2i

Pathway A-2ii

Pathway B-3i

Pathway B-3ii

Ha abstraction Hb abstraction

Water-assisted CMD

N/a

Figure S4. Energy profiles for pathways A-2i, A-2ii, B-3i, and B-3ii. The relative energy (ΔE) and free

energy (ΔG) are given in kcal/mol.

Pathway A-2ii first undergoes water-assisted CMD with Hb abstraction instead of Ha. The calculated

ΔΔE‡/ΔΔG‡ values for this step are 10.0/11.5 kcal/mol, and intermediate IntS6 is formed afterwards.

FMO analysis suggests that this type of water-CMD leads to the formation of Pd–C3 bond instead of

Pd–C1 (Figure S5). In IntS6, Ha is parallel to the benzene ring and forms hydrogen bond via the

assisted water with the Ow1···Ha′ distance of 2.22 Å (Figure S5). Unfortunately, the following

transition state TSIntS6-IntS7 for the water-assisted RE with Ha abstraction could not be obtained despite

an intensive effort. Geometry optimizations always regenerate to either IntS6 or IntS7. This is apparent

that TSIntS6-IntS7 is unstable on the potential energy surface, because Ha is not favorable for the

abstraction with the lower NBO charge (+0.29e) in IntS6 than that in Int3 (NBO charge: +0.32e).

Therefore, pathway A-2ii is less favorable than A-2i.


7

Figure S5. Structure and plot of HOMO-1 for IntS6.

According to the investigation results of pathways A-2i and A-2ii, Int8 may also undergo two similar

types of water-assisted CMD, followed by water-assisted RE. The possible pathways are B-3i) Int8 →

TSInt8-Int12 → Int12 (- NHSI·2H2O) → Int13 → TSInt13-Int14 → Int14 and B-3ii) Int8 → TSInt8-IntS8 →

IntS8 → TSIntS8-IntS9 → IntS9 (- NHSI·2H2O) → Int14. The energy profiles displayed in Figure S4

show that the ΔΔE‡/ΔΔG‡ values are 7.5/11.4 and -3.5/-1.5 kcal/mol for the first step of pathways B-3i

and B-3ii, respectively. Interestingly, the water-assisted CMD for pathway B-3ii is a barrier free proton

transfer (BFPT) process, which is more favorable than the corresponding step of pathway A-2ii. This

can be traced back to the rearrangement of the water-cluster in TSInt8-IntS8 due to the participation of –

OH on Pd in hydrogen bonds formation, in comparison with the rigid structure of TSInt3-IntS6 in pathway

A-2ii. The participation of –OH also confirms our previous NBO analysis.

Figure S4 shows that TSIntS8-IntS9 for pathway B-3ii was located, unlike TSIntS6-IntS7, because of the

participation of –OH on Pd. However, the ΔE/ΔG values (-42.2/-24.5 kcal/mol) of TSIntS8-IntS9 are very

high, while the ones of TSInt10-Int11 (-74.0/-61.5 kcal/mol) in pathway B-3i are comparatively much

lower. Therefore, the favorable process started with Int8 is still water-assisted CMD with Ha

abstraction and followed by the water-assisted RE with Hb abstraction.

To deeper understand the sequence of Ha and Hb abstraction, NBO method was employed to

calculate the natural atomic charges of species of pathways B-3i and B-3ii. The NBO results displayed

in Figure 6 show that the charge of Hb becomes more positive in Int12 (NBO charge: +0.47e) than in

Int8 (NBO charge: +0.45e), suggesting the water-assisted CMD with Ha abstraction favors the

following water-assisted RE with Hb abstraction. The charge of Ha is, however, reduced by 0.04e from

Int8 (NBO charge: +0.32e) to IntS8 (NBO charge: +0.28e), which is manifested in the high energy

barrier of water-assisted RE with Hb abstraction in pathway B-3ii. The unfavorable of IntS8 is also

verified with the lower stability of IntS8 in comparison with Int12 (Figure S6). Changes in electron

density of reaction centre are also mirrored in the corresponding electrophilic metalation intensity.18 For

example, the electron transfers from the a moiety to the part of Pd centre, –F, and –NSI groups is


8

increased by +0.58e for the water-assisted CMD of pathway B-3i, whereas only +0.12e for pathway B-

3ii. The excessive transferred electron is consistent with the stronger electron metalation intensity of

water-assisted CMD with Ha abstraction for the first step, which is in tandem with the calculated energy

profiles.

Int8 Int12 IntS8

Figure S6. Selected structures and NBO charge (in parentheses) for pathways A-2i, A-2ii, B-3i, and B-

3ii (charge in electron).


9

SIV. Open-shell calculation of water-assisted CMD in pathway A-2i

For comparison, water-assisted CMD in pathway A-2i were also calculated by the UB3LYP/6-31+G**

(Lanl2dz for Pd) method, since the benzylic C–H bond activation or functionalization may undergo

radical process.S2 The calculared energy profile in Figure S7 suggests the unrestricted pathway is not

favourable for the water-assisted CMD. Hence, the possible radical process for this pathway is excluded.

Int10uInt9u

TSInt3u-Int9u

Int3u

Resrricted Unrestricted

Int3

Int9 Int10

TSInt3-Int9

-62.5 (-39.8)

-82.8 (-62.6) -84.0 (-72.6)

-58.4 (-33.3)

-36.2 (-16.5)

-25.9 (10.2)

-59.7 (-23.3)-57.9 (-29.8)

EG

Figure S7. Energy profiles for closed- and open-shell calculations of water-assisted CMD in pathway

A-2i. The relative energy (ΔE) and free energy (ΔG) are given in kcal/mol.


10

SV. NaHCO3-assisted mechanism

We considered the effect of NaHCO3 in this reaction, in which one NaHCO3 molecule can substitute the

three-water cluster for Hb abstraction (Figure S8), while it is unstable to replace the four-water cluster

for Ha abstraction. The calculation results in Figure S9 suggest that NaHCO3 play similar role as three-

water clusters in pathway A-2i-NaHCO3 in comparison with pathway A-2i., and with very close energy

barriers.

Int3 Int3’

Figure S8. The structure of Int3 and Int3’.

TSInt3'-Int9'

-56.0

(-31.2)

Int11'

-134.8

(-125.8)

TSInt10'-Int11'

-79.1

(-67.5)

Int10'

-83.9

(-72.7)

Int9'

-80.5

(-59.9)

Int3'

-64.0

(-40.3)

Int11

-85.2

(-75.3)

TSInt10-Int11

-74.0

(-61.5)

NHSI2H2O

Int10

-84.0

(-72.6)

Int10

-82.8

(-62.6)

TSInt3-Int9

-58.4

(-33.3)3H

2O

E

(G)

Int3

-62.5

(-39.8)

Pathway A-2i Pathway A-2i-NaHCO

3

NaHCO3

Figure S9. The Energy profiles for pathway A-2i-NaHCO3, compared with pathway A-2i. The relative

energy (ΔE) and free energy (ΔG) are given in kcal/mol.


11

SVI. D2O experiment

To a solution of the tert-butyl p-tolylcarbamate (78.0 mg, 0.40 mmol) in 1,2-dichloroethane (4.0 ml)

was added the NFSI (315 mg, 1.0 mmol), NaHCO3 (134.4 mg, 1.6 mmol), Pd(OAc)2 (9.0 mg, 0.04

mmol) and H2O (2.2 μl, 0.12 mmol). The reaction was stirred for the 5.5 h at 90 oC under N2

atmosphere. After completion of the reaction (TLC monitoring) the mixture was poured on ice-water

and extracted with dichloromethane (3 x 15 mL). The combined organic layers were dried (Na2SO4),

filtered over Celite, evaporated in vacuo, and the residue was purified by column chromatography. The 1H NMR spectra was recorded at 25ºC on a Varian 500 MHz, and TMS as internal standard.


12


13

SVII. Nucleophilic addition

The intermediate Int11 is a complexe of N-(4-methylenecyclohexa-2,5-dien-1-ylidene)acetamide

coordinated with Pd(OAc)F·HOAc·5H2O. Then the formerly produced NHSI·2H2O acts as a

nucleophile, attacking the benzylic carbon in Int11 with the C1-C2 distance 2.67 Å in TSInt11-Pr1

(Figure S10). The final product Pr·Pd(OAc)2·7H2O·HF (Pr1) was generated, where Pr represents N-(4-

((N-phenylsulfonyl)phenylsulfonamido)methyl) phenyl)acetamide.In this process, the proton Hb

transferred back to N2 without the dissociation of Pd(OAc)F·5H2O species, which is consistent with our

D2O experiment. The active proton Hw in NHSI transferred to –F to form HF, and Pd(OAc)2 was

generated to complete the catalytic cycle.

Int11 TSInt11-Pr1 Pr1

Figure S10. Selected structures for nucleophilic addition.

References:

S1. D. L. Davies, S. M. A. Donald, S. A. Macgregor, J. Am. Chem. Soc. 2005, 127, 13754-13755.

S2. Ueda, M.; Kondoh, E.; Ito, Y.; Shono, H.; Kakiuchi, M.; Ichii, Y.; Kimura, T.; Miyoshi, T.; Naito,

T.; Miyata, O. Org. Biomol. Chem., 2011, 9, 2062.


14

SVIII. Cartesian coordination and energies for all the calculated species

Com1: -1063.135283 au

Pd -0.42064100 1.04922600 -0.36924500

O -1.97220600 1.35330300 0.86844200

C -2.68803200 0.40046300 1.39623100

O -2.55022800 -0.81407700 1.22277900

C -3.78377500 0.95284000 2.30442600

H -4.32894700 0.13006300 2.76887200

H -3.34503400 1.59443000 3.07369500

H -4.47219600 1.57119500 1.72043700

O 1.40592400 1.31749600 -1.39985800

C 1.72997800 2.21792800 -0.55527200

O 0.90696700 2.47040800 0.39138900

C 3.01342900 2.98355800 -0.68175500

H 3.76674200 2.37411800 -1.18423100

H 2.83536200 3.88031000 -1.28507700

H 3.36248400 3.29776400 0.30373100

O -1.52594800 -0.29469100 -1.51281900

C -1.71309700 -1.51673700 -1.32555400

N -0.82183200 -2.37470100 -0.79729700

C -3.03611700 -2.10053300 -1.75414800

C 0.44889900 -2.05147700 -0.20316300

H -1.17498600 -3.30450600 -0.61521600

H -3.36700300 -1.60625500 -2.66864100

H -2.99691700 -3.18143000 -1.91084400

H -3.75124900 -1.87560300 -0.95695800

C 1.60058500 -2.06137800 -0.98911800

C 0.53053800 -1.80067000 1.17052800

C 2.83974200 -1.81841600 -0.39745100

H 1.52301200 -2.25112200 -2.05489700

C 1.77698400 -1.56688700 1.74742800

H -0.38337100 -1.76261200 1.75344800

C 2.94981600 -1.57535800 0.97741200

H 3.73378900 -1.81950600 -1.01513100

H 1.83846000 -1.36579600 2.81388200

C 4.29655900 -1.34739200 1.62278800

H 4.65355500 -2.25570700 2.12397700

H 5.05173900 -1.06255000 0.88480500

H 4.24775800 -0.55943100 2.38091800

Com2: -2298.480123 au

Pd 1.32473900 -0.94917000 -0.45895900

O 1.87897200 0.26725500 -2.10899100

C 2.95793300 -0.40919700 -2.21885000

O 3.16113500 -1.34784600 -1.37505200

C 3.94092700 -0.13841600 -3.31738300

H 3.77049400 -0.85289000 -4.12978800

H 3.80504100 0.87225900 -3.70552700

H 4.96001700 -0.28003600 -2.95106400

O 1.26428000 -2.41027200 0.90073800

C 1.63967600 -2.08085300 2.11476900

O 1.93962000 -0.94901700 2.48560800

C 1.67918100 -3.28622900 3.04496900

H 0.74982900 -3.85687300 2.97167600

H 2.49608400 -3.95033900 2.74563000

H 1.84019200 -2.95151200 4.07062800

N -0.57620100 -0.24574600 0.14937900

S -0.74496000 1.65203500 0.21844200

S -1.90187400 -1.13603100 -0.87250700

C 0.88686600 2.16356700 0.69161400

O -1.68935300 1.88946200 1.30271500

O -1.02030000 2.02570600 -1.16417200

C -3.43036400 -0.34092000 -0.43080900

O -1.87175300 -2.47865000 -0.31512200

O -1.52689900 -0.82230100 -2.24209900

C 1.67198000 2.81987400 -0.26239400

C 1.30760000 1.95620000 2.00821300

C -4.08793700 -0.75518700 0.73152700

C -3.94071600 0.65053500 -1.27295100

C 2.91715700 3.30090000 0.13443900

H 1.31216800 2.93761300 -1.27685000

C 2.56301800 2.43364500 2.37619100

H 0.69205000 1.41164100 2.71192200

C -5.29742200 -0.14565000 1.05659900

H -3.66615500 -1.53824400 1.35041100

C -5.15527200 1.24245000 -0.93111600

H -3.39403700 0.94557200 -2.16040800

C 3.35861500 3.10743400 1.44704900

H 3.54321200 3.82317000 -0.58206400

H 2.92093800 2.26455800 3.38582500


15

C -5.82705000 0.84813600 0.22861900

H -5.82706300 -0.44883200 1.95398100

H -5.57482800 2.01225700 -1.57071400

H 4.33436600 3.47935900 1.74542000

H -6.77127300 1.31714100 0.48876000

F -0.88189300 -0.62792300 1.46797300

Com3: -2777.959825 au

Pd 1.11741900 -0.92718700 -0.00735800

O 1.06723400 -0.53267400 1.97900400

C 2.07048700 -0.37982400 2.79838600

O 3.26566800 -0.52228200 2.54034100

C 1.59525000 0.01033600 4.19489700

H 2.45270800 0.15337800 4.85410100

H 1.00485100 0.92868300 4.13488700

H 0.94279800 -0.77112400 4.59572300

O 1.02115100 -1.24654200 -2.01201100

C 0.30593900 -2.26214400 -2.41265900

O -0.40112700 -2.97036400 -1.69432900

C 0.43969300 -2.52206200 -3.90965500

H 0.37863800 -1.58733800 -4.47318800

H 1.42090200 -2.96426300 -4.11206400

H -0.33657700 -3.21500800 -4.23787400

N -0.82312200 -0.07327700 0.10055900

S -1.96744500 -1.08506200 1.32607600

S -0.76425800 1.80079300 0.31708200

C -3.38746500 -1.46238800 0.30768600

O -2.33924900 -0.13999000 2.37615900

O -1.21820900 -2.30147000 1.57768400

C -2.46835900 2.31754000 0.15484100

O -0.03514300 2.21251900 -0.87559400

O -0.29443100 2.05419900 1.66744700

C -3.27642700 -2.47279900 -0.65285600

C -4.58501600 -0.79217700 0.56910900

C -3.01933900 2.45504600 -1.12264200

C -3.17414100 2.65378100 1.31301300

C -4.42244500 -2.81316300 -1.37064100

H -2.31995800 -2.94826700 -0.85321000

C -5.71739000 -1.15652400 -0.15825000

H -4.62733000 -0.02141700 1.32913300

C -4.32636500 2.92662700 -1.23443600

H -2.43232800 2.21205900 -2.00015800

C -4.47755400 3.13230600 1.17949500

H -2.70704800 2.53754000 2.28321100

C -5.63468500 -2.16272900 -1.12406500

H -4.36311800 -3.59036600 -2.12599500

H -6.66235900 -0.65816900 0.03431200

C -5.05134000 3.26361000 -0.08809000

H -4.77393100 3.03923800 -2.21682200

H -5.04085100 3.40747100 2.06570600

H -6.52072500 -2.44220100 -1.68683700

H -6.06606600 3.63875000 -0.18383100

F -1.47885200 -0.17315100 -1.14658500

O 2.94242300 -1.96925500 -0.08115400

C 4.10069000 -1.71353500 0.31197400

N 4.78551600 -0.57819400 0.05649400

C 4.84837900 -2.78300900 1.06996400

C 4.30455600 0.63752400 -0.50008500

H 5.64201000 -0.48721800 0.58489300

H 4.61359200 -3.75712000 0.63726600

H 5.93104300 -2.63220200 1.07071100

H 4.47821300 -2.75720600 2.09863000

C 3.47267700 0.65650300 -1.62445000

C 4.73276900 1.84018100 0.07047600

C 3.05677600 1.88095300 -2.14309800

H 3.13675200 -0.26507000 -2.08181000

C 4.31778100 3.05393300 -0.47221700

H 5.37182200 1.82435400 0.94944800

C 3.46366100 3.09732200 -1.58117300

H 2.39043000 1.88224000 -3.00097100

H 4.65240400 3.98155500 -0.01502000

C 2.96179600 4.40873900 -2.13561300

H 3.52169800 5.25725900 -1.73179700

H 3.04048300 4.44047000 -3.22778500

H 1.90474000 4.55413000 -1.88266900

Com4: -1063.11453 au

Pd 0.49426600 0.25577100 -0.40022900

C -1.61692500 -0.25807000 0.80044700

C -1.74637000 -1.63981800 0.56370400

C -2.84888100 -2.12838900 -0.12988900

C -3.81421500 -1.23891200 -0.61118600


16

C -3.69123300 0.14431300 -0.43296900

C -2.58589000 0.61562300 0.28929500

C 0.14025000 2.81172600 0.80249900

C 0.30810400 4.32530000 0.75881100

O -0.19941400 2.22301300 1.83018400

O 0.40260900 2.25127800 -0.35135500

O 2.36909200 0.46782800 -1.10193500

C 3.27971800 -0.06013400 -0.31870800

C 4.67808500 0.07801000 -0.91611400

O 3.08173900 -0.60791000 0.76357900

H 1.37646800 4.56331000 0.78548100

H -0.09649200 4.73717800 -0.16875700

H -0.17934000 4.77533900 1.62476200

H 4.90009800 1.13026000 -1.11326800

H 5.41170800 -0.33520200 -0.22275200

H 4.72849400 -0.45190400 -1.87192100

C 1.48885700 -3.61046000 0.85060300

H -2.94384600 -3.19407600 -0.31548000

H -4.66857100 -1.63270400 -1.15545100

H -2.47381000 1.67388100 0.49935900

H -0.87645400 0.14799600 1.49758700

H 1.11801800 -4.25233500 1.65301300

H 1.79904400 -4.22517900 0.00159400

H 2.36262900 -3.04283600 1.18698900

N -0.71799400 -2.53989400 0.99594700

H -0.92867700 -3.22522200 1.70844500

C -4.70856400 1.10274400 -1.00250600

H -4.92497000 1.91528200 -0.30240400

H -4.33524600 1.56180000 -1.92571000

H -5.64827000 0.59710200 -1.24060200

C 0.48536300 -2.59722000 0.37820300

O 0.77836700 -1.83385500 -0.56486700

Com5: -2777.947456 au

Pd -1.98218300 -0.42689400 -0.32340900

C -2.10844400 1.54689800 -0.54382000

C -1.67624000 2.19353900 -1.71401700

C -1.78919300 3.58733600 -1.84469900

C -2.31702000 4.35482200 -0.81814100

C -2.74353400 3.74606600 0.36946300

C -2.63153200 2.35500800 0.47744100

C -4.08067700 -0.84786700 1.66495600

C -4.76057400 -0.52411800 2.98512100

O -4.69047900 -1.54735700 0.82909300

O -2.91471900 -0.32249000 1.51442400

O -1.70269700 -2.66621500 -0.23599100

C -2.52454200 -3.48106300 -0.68910500

C -2.08196100 -4.82136900 -1.22282300

O -3.81115700 -3.28737400 -0.73715200

H -5.48071900 -1.30319200 3.23880500

H -4.02765700 -0.40163300 3.78489300

H -5.30288000 0.42196800 2.87642500

H -2.38178700 -5.60585500 -0.52027000

H -2.58456300 -5.02659200 -2.17128700

H -1.00051300 -4.84136900 -1.35395300

H -1.45094300 4.06957000 -2.76017000

H -2.39261100 5.43205000 -0.93868800

H -2.96490400 1.87363500 1.38957000

H -4.10534600 -2.46284600 -0.17643000

N -1.10800100 1.52636600 -2.83286300

H -0.84564800 2.13322100 -3.59718100

C -0.78495000 0.23674100 -2.98377600

O -1.00819000 -0.64688100 -2.11940600

C -0.09568500 -0.16568700 -4.26080600

H 0.96171300 -0.34233900 -4.04139600

H -0.53385100 -1.09841600 -4.62194400

H -0.17548200 0.59671500 -5.03945800

C -3.29045700 4.57262200 1.50939700

H -2.48849200 5.11087700 2.02963100

H -4.00394200 5.32368200 1.15360900

H -3.79967800 3.94650300 2.24717400

N 2.83861900 1.37225200 -0.84052700

S 3.58443500 -0.11151600 -1.50391700

S 3.10941400 2.02856400 0.81705000

C 3.19482200 -1.47532300 -0.42507000

O 5.01166900 0.16777800 -1.45788500

O 2.85904000 -0.28201000 -2.76050700

C 2.21549000 0.98410800 1.95456400

O 2.44737100 3.32323900 0.74423800

O 4.54477700 1.87807500 1.02291700

C 1.88585400 -1.96546600 -0.38183500

C 4.22909700 -2.03750600 0.32832500

C 0.81869000 1.04231300 1.99708200


17

C 2.95287900 0.16713100 2.81569300

C 1.60824000 -3.04131600 0.46076600

H 1.10085500 -1.53142900 -0.99025100

C 3.93640100 -3.12843900 1.14622300

H 5.23107800 -1.62924800 0.25894800

C 0.14522300 0.23254700 2.91158500

H 0.26766900 1.69709400 1.33339000

C 2.26417600 -0.61727100 3.73977600

H 4.03517100 0.16275300 2.76249100

C 2.63085100 -3.62190200 1.21632400

H 0.58785500 -3.40564600 0.51569200

H 4.72795200 -3.58988500 1.72880500

C 0.86804500 -0.58993000 3.78016100

H -0.93989600 0.23373200 2.92320200

H 2.81924900 -1.25101200 4.42449300

H 2.40962700 -4.46631600 1.86289700

H 0.33831000 -1.21352400 4.49456700

F 1.43214300 1.18846300 -0.94085400

Int1: -2777.934439 au

Pd 1.23938300 0.03932700 0.08597000

N -0.82345200 -0.27913600 -0.14970400

S -1.53693500 0.11909300 -1.71558600

S -1.39534900 -1.75004700 0.65273600

C -2.88843000 1.19077800 -1.18152000

C -4.14916900 0.98241100 -1.74034300

C -2.63091200 2.27055600 -0.33502000

C -5.17678000 1.87781500 -1.43679100

H -4.31473300 0.13425700 -2.39424200

C -3.66790700 3.15231100 -0.03567300

H -1.63824700 2.39928900 0.07735600

C -4.93826000 2.95843900 -0.58650300

H -6.16276200 1.72808000 -1.86652100

H -3.48437600 3.99364400 0.62635500

H -5.74171800 3.65069800 -0.35154100

C -3.17454100 -1.48798900 0.71489900

C -3.69289200 -0.63964300 1.69612400

C -3.99843100 -2.24390100 -0.12020000

C -5.07624700 -0.53402500 1.82749600

H -3.02108100 -0.08950000 2.34505100

C -5.38101000 -2.13367400 0.02935600

H -3.55329100 -2.89371800 -0.86345300

C -5.91715800 -1.27944400 0.99606300

H -5.49754100 0.12209500 2.58298600

H -6.03817700 -2.71837000 -0.60731800

H -6.99478600 -1.19803300 1.10659700

O -0.91079100 -1.63941900 2.02774000

O -1.16352300 -2.96092400 -0.13596300

O -2.13158000 -1.08426900 -2.30567300

O -0.61804000 0.94792300 -2.47909900

F 1.63933500 -0.18352900 -1.74345900

O 1.07256000 0.34790500 2.12877600

C 2.11161800 0.64328800 2.76381900

N 3.35202900 0.59727400 2.24749700

C 1.96074100 1.07190500 4.19645400

C 3.68209600 0.40879400 0.85133000

H 4.09898300 0.92295700 2.84659200

H 1.16618200 0.48674000 4.66099300

H 2.88544900 0.96546100 4.76852100

H 1.66116300 2.12441200 4.18266000

C 4.17592000 -0.84798300 0.42530000

C 3.84366400 1.53536800 0.00891400

C 4.66217600 -0.99585900 -0.86011500

H 4.12589700 -1.68783400 1.10725000

C 4.33143400 1.36386800 -1.27781100

H 3.56164300 2.50768600 0.39085800

C 4.71090300 0.09690400 -1.74620200

H 4.96816400 -1.97708700 -1.20449500

H 4.40403900 2.22244800 -1.93829100

C 5.13462700 -0.10660200 -3.17285700

H 5.47593100 0.82393300 -3.63382400

H 5.92680000 -0.85648000 -3.25668000

H 4.27538200 -0.47253200 -3.74796500

O 0.78988600 2.04603200 -0.24663900

C 1.06664200 3.06791500 0.51471400

O 1.74436700 3.08690700 1.54536500

C 0.45676200 4.36365200 -0.02629600

H -0.31154000 4.70792200 0.67403600

H 1.23589800 5.13019100 -0.05663000

H 0.01858400 4.22881900 -1.01487000

O 1.52292100 -1.91751800 0.53594900

C 1.89409800 -2.91488900 -0.26792500

O 2.32087200 -2.85728800 -1.40140600


18

C 1.72633300 -4.23967700 0.48293100

H 2.36501600 -4.99032300 0.01391900

H 1.95749200 -4.13784900 1.54520200

H 0.67743900 -4.53260300 0.39176700

Int2: -2298.479092 au

Pd 1.96324400 0.35028800 -0.06844600

O 2.35649800 -0.63887000 -1.85582900

C 2.70233700 -1.69713200 -1.22064300

O 2.66649400 -1.60686500 0.05565600

C 3.05877700 -2.96081100 -1.91802900

H 2.17023200 -3.60152300 -1.89243800

H 3.33487500 -2.75972800 -2.95390100

H 3.86660500 -3.46658600 -1.38513900

O 2.10006500 1.07947600 1.86064300

C 3.34083800 1.37673300 1.70659200

O 3.86607200 1.08233300 0.58536900

C 4.10076500 2.05907500 2.79545100

H 5.16138400 1.81381900 2.71778400

H 3.97983600 3.14126600 2.67810400

H 3.70483500 1.76715500 3.76988300

N -0.01598000 -0.20830400 -0.18705500

S -0.87990800 0.16311000 -1.65289800

S -0.32642300 -1.69149800 0.66846900

C -2.04253000 1.40745400 -1.07627400

O -1.64986200 -1.02064500 -2.05084800

O 0.05684600 0.78910500 -2.57761400

C -2.06470500 -1.54458300 1.07416900

O 0.44426600 -1.54051100 1.90421700

O -0.13789700 -2.86865600 -0.18447500

C -1.56067100 2.60803600 -0.54739900

C -3.40642500 1.16488900 -1.24187300

C -2.43465200 -0.69014500 2.11628300

C -2.99324500 -2.34041300 0.40170500

C -2.48262200 3.58363600 -0.17189200

H -0.49228100 2.75682400 -0.42771800

C -4.31428800 2.15575300 -0.86372800

H -3.74014900 0.22148100 -1.65766900

C -3.77737200 -0.62799400 2.48397400

H -1.68224200 -0.10005900 2.62744600

C -4.33218300 -2.27116500 0.78672100

H -2.66229200 -2.98634200 -0.40215700

C -3.85400100 3.36060900 -0.33047400

H -2.12815200 4.52234400 0.24332200

H -5.37920100 1.98421100 -0.98888700

C -4.72230200 -1.41636100 1.82096400

H -4.08460500 0.03030100 3.29064400

H -5.06911700 -2.88628900 0.27944300

H -4.56416400 4.12856600 -0.03728700

H -5.76691900 -1.36671100 2.11450400

F 1.50323500 2.15466000 -0.50637600

IntS1: -1063.162161 au

Pd -0.44768400 0.09022900 -0.39088600

C 1.52171300 0.13965900 -0.10484200

C 2.20109600 1.32292100 0.23204900

C 3.59104000 1.32489400 0.43315600

C 4.32574700 0.15712600 0.29218400

C 3.68560100 -1.03893000 -0.05914000

C 2.29982100 -1.01821300 -0.25307500

C -0.96722200 -2.68845400 0.30536600

C -0.67137800 -4.17506500 0.18644900

O -1.69265500 -2.29127700 1.24300500

O -0.39406800 -1.95568000 -0.58208600

O -2.63134900 0.21712300 -0.80484900

C -3.55574800 0.10950500 0.01431200

C -4.89638400 0.75411500 -0.24153500

O -3.48949400 -0.55257900 1.13635500

H -1.50179500 -4.75632500 0.59041500

H -0.47268500 -4.45256100 -0.85016300

H 0.22301300 -4.40175800 0.77791800

H -5.64700100 -0.02536400 -0.40618700

H -5.20724300 1.32226700 0.63946500

H -4.84245300 1.40367200 -1.11438400

H 4.09670400 2.25424400 0.69169300

H 5.40108800 0.17699000 0.44850100

H 1.79455400 -1.93590100 -0.53156500

H -2.64607700 -1.15582100 1.18374100

N 1.56681200 2.58848600 0.38208500

H 2.18124600 3.33756000 0.66850500

C 0.29303600 2.93369000 0.14890500

O -0.59901100 2.13714900 -0.21796400


19

C -0.08268400 4.38335700 0.34168300

H -0.49148800 4.76903700 -0.59618600

H -0.87221100 4.44833200 1.09532900

H 0.75820100 5.00916300 0.64946300

C 4.46834600 -2.32344700 -0.20135000

H 5.43553400 -2.15300500 -0.68587000

H 4.67289700 -2.77497000 0.77780900

H 3.91820500 -3.06031700 -0.79298100

IntS2: -2777.996093 au

Pd 1.19869200 -0.53124100 0.15586800

C 2.16497000 1.26502500 -0.04999900

C 2.57207200 1.95079600 1.09698000

C 3.38082100 3.08571300 0.96953400

C 3.75038200 3.55102600 -0.28807600

C 3.31059700 2.90143600 -1.44397500

C 2.51920700 1.74948900 -1.29958500

C 1.87517400 -2.04881300 -2.28534100

C 1.80628000 -2.03597100 -3.79866700

O 2.11383300 -3.10626700 -1.68676100

O 1.67645400 -0.87129100 -1.77190200

O 3.02283800 -1.20095700 0.98498000

C 3.34276500 -2.40408000 1.21163400

C 4.26209800 -2.66250300 2.38000700

O 2.97344900 -3.42996600 0.55467300

H 2.32867800 -2.90673200 -4.19626300

H 0.74773300 -2.08069000 -4.06938200

H 2.22425500 -1.11269400 -4.20401500

H 4.87041300 -3.54866800 2.19494100

H 4.88927500 -1.79142600 2.57222800

H 3.64216100 -2.84821000 3.26425900

H 3.70401200 3.61872900 1.86202300

H 4.37355800 4.43728100 -0.36695300

H 2.17461900 1.22850300 -2.18401000

H 2.40534400 -3.21689100 -0.33238200

N 2.16955000 1.61323100 2.41499000

H 2.48895700 2.26067900 3.12181400

C 1.26425500 0.72260000 2.83044800

O 0.72665800 -0.16503000 2.12377700

C 0.83466700 0.79753800 4.27416800

H -0.12440100 1.32398300 4.31705100

H 0.68638100 -0.21233800 4.65914400

H 1.55621600 1.32808500 4.90048800

C 3.65491300 3.41591100 -2.82082600

H 2.75595400 3.76351500 -3.34258300

H 4.35852100 4.25163300 -2.77083800

H 4.10476100 2.63202900 -3.43986000

N -0.68404700 0.15382500 -0.41945400

S -1.03930500 1.82657500 -0.22294200

S -1.66412000 -0.77333200 -1.49799200

C -2.80445900 1.89545600 0.11843500

O -0.77214000 2.60148800 -1.43529900

O -0.37900300 2.21737100 1.03309100

C -2.88483100 -1.55832300 -0.43040100

O -0.86404600 -1.83465400 -2.10149100

O -2.37767000 0.17523300 -2.36282500

C -3.26785600 1.47013800 1.36473800

C -3.65172100 2.48156900 -0.82105600

C -2.46584800 -2.42087500 0.58579400

C -4.23389500 -1.34341900 -0.71575300

C -4.61866300 1.62946900 1.67010800

H -2.58186000 1.02170000 2.07430400

C -4.99997800 2.64145500 -0.49962800

H -3.25135100 2.79348500 -1.77789900

C -3.44372700 -3.06944900 1.34077400

H -1.40001600 -2.56409200 0.76457300

C -5.19530100 -2.00687200 0.04840900

H -4.51562500 -0.66839800 -1.51522800

C -5.48167000 2.21650100 0.74087500

H -4.99643300 1.29713300 2.63222500

H -5.67288800 3.09821800 -1.21910500

C -4.80123400 -2.86664200 1.07512500

H -3.14089400 -3.74368300 2.13696100

H -6.24948800 -1.85138400 -0.16166000

H -6.53266100 2.34291500 0.98482100

H -5.55263000 -3.38188100 1.66743600

F 0.45852700 -2.38727600 0.51065300

IntS3: -3312.925125 au

Pd 0.79420300 0.26812800 -0.34734400

F 0.85287300 1.58721300 1.01803000

O 0.40729900 1.59538300 -1.84074700


20

C 0.09788100 2.87544300 -1.76432500

O 0.13376900 3.61547800 -0.79292300

C -0.34472400 3.38396400 -3.13413400

H -0.10655600 4.44638200 -3.21208700

H 0.10296000 2.81593500 -3.95068600

H -1.43014300 3.25354000 -3.17668600

N -1.28324600 -0.23641900 -0.15296100

S -1.98661400 -0.15176900 1.40096600

S -2.26187000 0.24074000 -1.57543800

C -1.85755900 -1.82772600 2.04605400

C -1.67258300 -1.96020400 3.42358000

C -2.09431000 -2.93571400 1.23273500

C -1.72914000 -3.23246200 3.99464600

H -1.48462900 -1.08018700 4.02774600

C -2.13947200 -4.20300200 1.81517600

H -2.23943000 -2.81089900 0.16678200

C -1.96273700 -4.35220500 3.19373100

H -1.58989400 -3.34589000 5.06555700

H -2.32097500 -5.07283900 1.19100300

H -2.00818500 -5.34043000 3.64200600

C -3.73812200 -0.78799200 -1.55846800

C -3.62893600 -2.08215500 -2.07727400

C -4.96341800 -0.22895400 -1.19203400

C -4.78459000 -2.85196300 -2.20291400

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TSC-O: -2374.893539 au

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TSC-F: -2374.895449 au

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H 0.49942600 -1.40811000 3.43085000

TSCom2-Int2: -2298.415276 au

Pd -2.09105200 -0.06160000 -0.18953000

O -2.46569600 2.04148800 -0.25681000

C -3.58580000 1.82586300 0.31239900

O -3.88380200 0.60197500 0.56234200

C -4.50454700 2.93608300 0.70709600

H -5.52367700 2.56340900 0.82011500

H -4.16680700 3.34427400 1.66578600

H -4.46357900 3.73373000 -0.03758600

O -2.34941700 -2.02739800 0.01866400

C -2.88599200 -2.44653000 -1.10098400

O -3.15391300 -1.66794100 -2.02306400

C -3.12945900 -3.93513200 -1.15742600

H -3.59004800 -4.19775800 -2.11051900

H -2.17709200 -4.45933900 -1.03798900

H -3.77943300 -4.23597300 -0.33077300

N 0.09067000 -0.40099800 1.05709200

S 0.79545700 1.18442000 1.50583100

S 1.07715800 -1.85725300 0.94061300

C 1.49146100 1.98549500 0.06802000

O 1.87991400 0.84200400 2.42751200

O -0.37822200 1.93409100 1.93658100

C 2.63645600 -1.50488300 0.14328500

O 0.35799100 -2.81409600 0.11671100

O 1.30472500 -2.08392000 2.37011300

C 0.65020100 2.70184700 -0.78989000

C 2.87845300 1.96123600 -0.10032300

C 2.68410500 -1.45141900 -1.25275800

C 3.78134300 -1.38977100 0.93531200

C 1.22454000 3.39068700 -1.85632700

H -0.41908400 2.72884700 -0.61951500

C 3.43308100 2.66110300 -1.17093300

H 3.50383700 1.41994100 0.59821700

C 3.92165100 -1.26453400 -1.86648100

H 1.77441000 -1.55350000 -1.83251600

C 5.01177300 -1.21146900 0.30193100

H 3.69784400 -1.44281500 2.01435200

C 2.60850900 3.36806100 -2.04888700

H 0.58801500 3.95064100 -2.53411600

H 4.50904700 2.65619200 -1.31361100

C 5.08003300 -1.14818400 -1.09251400

H 3.98167000 -1.21817900 -2.94928000

H 5.91550000 -1.12950600 0.89784500

H 3.04640000 3.91082800 -2.88151700

H 6.04178700 -1.01448900 -1.57924100

F -0.17937600 -0.23674900 -0.88883900

TSCom1-Com4: -1063.111452 au

Pd 0.65329700 -0.01263700 0.08305800

C -1.83086700 0.19621100 -0.79663000

C -2.22182200 1.38607900 -0.16114300

C -3.25415500 1.36636300 0.77644200

C -3.89097900 0.16359700 1.08359000

C -3.50507900 -1.04107100 0.48252800

C -2.47115900 -1.00182500 -0.46193400

C 0.64490600 -2.60823400 -0.72804500

C 1.03465100 -4.07314500 -0.70423600

O 0.12622900 -2.07248700 -1.71627500

O 0.91610000 -1.96840100 0.37795500

O 2.29807100 0.29720700 1.19368100

C 3.41574800 0.15618900 0.51177500

C 4.63820700 0.30291500 1.41672500

O 3.50731000 -0.07928100 -0.68463900

H 2.11177000 -4.15262200 -0.88446700

H 0.82751700 -4.51693500 0.27252800

H 0.50399900 -4.61069200 -1.49175600

H 5.52818200 0.43757900 0.80043700

H 4.51958600 1.14280500 2.10535100

H 4.74863800 -0.60562800 2.01731800

C 0.11919600 4.31982400 -0.84111200

H -3.55416000 2.28580400 1.27168700

H -4.69568500 0.16440700 1.81399700

H -2.14435500 -1.90315700 -0.96824100

H -1.12597600 0.20014800 -1.62758400

H 0.72421400 4.30154300 -1.75177100


26

H -0.73053300 4.99042900 -0.98881900

H 0.75153800 4.70341400 -0.03666400

N -1.61218500 2.63430000 -0.48812100

H -2.23303500 3.42332200 -0.60031000

C -4.16726900 -2.34693200 0.84897000

H -4.27898700 -2.99524500 -0.02520200

H -3.56607400 -2.89504900 1.58436000

H -5.15727600 -2.18723900 1.28531400

C -0.28454900 2.90397000 -0.50319700

O 0.60770300 2.07479300 -0.26102000

TSCom4-IntS1: -1063.108192 au

Pd 0.58078900 0.25460200 -0.47505500

C -1.47521700 -0.07944300 0.16489800

C -1.73632400 -1.40522100 0.57269500

C -3.01398300 -1.95620200 0.44622300

C -4.03739500 -1.21010000 -0.13229000

C -3.80970200 0.08859700 -0.61388500

C -2.53177300 0.62609300 -0.44669800

C 0.05491800 2.63058100 0.96144300

C 0.27524600 4.06532600 1.38690200

O -0.57871900 1.85309800 1.73348900

O 0.54602900 2.28538800 -0.16562500

O 2.47787100 0.42647000 -1.18021200

C 3.37427600 -0.07829900 -0.37556500

C 4.78661600 0.00810500 -0.94651200

O 3.15286000 -0.58083800 0.72986500

H 1.18005300 4.10463200 2.00271200

H 0.42399700 4.70537200 0.51663400

H -0.56416200 4.41291200 1.99103600

H 5.02732500 1.04449100 -1.19974200

H 5.50453200 -0.37481900 -0.21979600

H 4.84864900 -0.57452800 -1.87091000

C 1.45050500 -3.42799900 1.02793600

H -3.20083000 -2.97746400 0.76812800

H -5.02608000 -1.65206900 -0.22725500

H -2.34531700 1.65010100 -0.76071400

H -0.85390700 0.73221600 0.97220100

H 1.06472800 -3.95758400 1.90210800

H 1.72813300 -4.14720800 0.25310600

H 2.34716200 -2.85564700 1.28983000

N -0.69502600 -2.23361300 1.08486500

H -0.91154100 -2.83717000 1.86626100

C -4.91294400 0.86985200 -1.28647200

H -4.65919700 1.93033900 -1.36363900

H -5.09437800 0.49947500 -2.30268400

H -5.85658500 0.78556000 -0.73764200

C 0.48305200 -2.43677800 0.44812200

O 0.78854000 -1.82562700 -0.60026000

TSCom5-IntS2: -2777.947456 au

Pd -2.08648100 0.09407300 0.11619000

C -2.30984400 -1.85723600 -0.01908200

C -1.73367100 -2.70902800 0.92669900

C -1.89556900 -4.09221400 0.77861200

C -2.61866800 -4.60528900 -0.29346100

C -3.20254600 -3.75709500 -1.24164300

C -3.03532900 -2.37173700 -1.08576800

C -2.09110600 1.73741500 -1.90479900

C -1.94717000 2.44836000 -3.22063800

O -1.96357500 2.35712300 -0.80017600

O -2.29715000 0.47603500 -1.91039100

O -4.48991500 0.93010500 0.69120800

C -4.81388100 2.08607300 0.93924500

C -6.07430500 2.44740000 1.68736700

O -4.10616500 3.15473300 0.58877700

H -2.29144600 3.48086800 -3.13591400

H -0.88061400 2.45036400 -3.46964400

H -2.48656800 1.92083700 -4.00888800

H -6.68276200 3.12819300 1.08516200

H -6.63770200 1.54529600 1.92200100

H -5.81282400 2.97479900 2.60995900

H -1.45778400 -4.76205100 1.51440000

H -2.73082300 -5.68128900 -0.39249700

H -3.45119300 -1.69102800 -1.82188200

H -3.29717300 2.87299200 0.08033900

N -0.97370600 -2.24784800 2.03084500

H -0.17754600 -2.82191700 2.27944500

C -0.99335000 -1.01883200 2.55554900

O -1.75834000 -0.10251300 2.15100900

C -0.05078000 -0.72207800 3.68846300

H 0.79367900 -0.16104000 3.27601800


27

H -0.55976000 -0.09101800 4.41941400

H 0.32516600 -1.62529500 4.17264200

C -3.96227300 -4.30476600 -2.42625700

H -3.37550500 -4.20870100 -3.34763800

H -4.19893500 -5.36414200 -2.29296800

H -4.90126100 -3.76405700 -2.58306500

N 1.87878000 0.08133500 0.06682700

S 2.29243100 -1.59969500 -0.04253800

S 2.19176900 1.13505200 -1.28291600

C 4.07665500 -1.57289800 0.13708800

O 1.95207600 -2.20089200 -1.33099400

O 1.75288300 -2.16109100 1.20704700

C 2.29295500 2.68143100 -0.38280200

O 1.06806800 1.20438700 -2.21497200

O 3.53442600 0.79124000 -1.77246300

C 4.62735300 -1.35348300 1.40224100

C 4.87348700 -1.82851300 -0.97937300

C 1.12440900 3.39165700 -0.10060700

C 3.55371100 3.14586800 -0.00320700

C 6.01348900 -1.38535100 1.54602200

H 3.97903800 -1.17456400 2.25244800

C 6.25787600 -1.86584300 -0.81844300

H 4.40963800 -1.98881300 -1.94506100

C 1.23439000 4.60037200 0.58892400

H 0.15449600 3.01721100 -0.41195900

C 3.64420700 4.35777700 0.68104000

H 4.43712100 2.56928100 -0.25372400

C 6.82592400 -1.64158700 0.43803900

H 6.45836200 -1.21719100 2.52216800

H 6.89255800 -2.06720200 -1.67588600

C 2.48671300 5.08149100 0.97838000

H 0.33675500 5.16755500 0.81624800

H 4.61740900 4.73740600 0.97771500

H 7.90541900 -1.66902900 0.55536200

H 2.56194900 6.02524600 1.51107200

F 0.08124300 -0.03051000 0.04685000

TSIntS2-Int1: -2777.939288 au

Pd 1.26588300 -0.61184900 0.30029200

C 2.38411100 1.27254600 -0.20175900

C 2.38849300 2.21426200 0.86926700

C 2.36229800 3.57590300 0.59250100

C 2.19804200 4.01018400 -0.72273600

C 2.05260400 3.11790800 -1.79856300

C 2.16330100 1.76124000 -1.51701100

C 2.19896600 -2.37679800 -1.83704900

C 2.08804500 -2.59498300 -3.34345700

O 2.65365500 -3.19599400 -1.06923600

O 1.72100900 -1.16347100 -1.54965800

O 2.92082200 -1.39626100 1.21323200

C 4.10149400 -1.40005900 0.66315900

C 4.99258700 -2.50974100 1.18554000

O 4.49329600 -0.59683700 -0.19301300

H 2.71539700 -3.44367500 -3.61902400

H 1.03854400 -2.80494800 -3.56565200

H 2.38230500 -1.70404500 -3.90228900

H 6.03603800 -2.28838400 0.95853200

H 4.84725100 -2.65633500 2.25766100

H 4.68203400 -3.42428200 0.67202400

H 2.39845300 4.30109900 1.40070900

H 2.13874500 5.07901700 -0.91209700

H 2.11729200 1.02636200 -2.31346100

H 3.21896100 0.49210400 -0.17872300

N 2.46019700 1.81257400 2.22226900

H 2.92226500 2.46629900 2.84004200

C 1.71082500 0.86537400 2.85000300

O 0.94487500 0.06580200 2.28621300

C 1.84006000 0.79229400 4.35125800

H 0.84521800 0.65634100 4.77908700

H 2.43204800 -0.09435700 4.59941400

H 2.31209200 1.67429300 4.79053900

C 1.73743700 3.60824300 -3.18652200

H 0.64965100 3.62394400 -3.31733000

H 2.12134100 4.61775300 -3.35965400

H 2.15296000 2.94436700 -3.94929300

N -0.67139100 -0.01845700 -0.40666900

S -1.12022100 1.61518400 -0.29331000

S -1.62001300 -1.05302300 -1.40119500

C -2.86065900 1.63451600 0.15328900

O -0.98300400 2.33539200 -1.56570000

O -0.38814700 2.13089600 0.87780500

C -2.89184400 -1.71882200 -0.30457300

O -0.80088800 -2.17249900 -1.85361500


28

O -2.31203100 -0.21306200 -2.38959300

C -3.22298700 1.31616300 1.46379400

C -3.79901100 2.05267700 -0.78959000

C -2.54141900 -2.38163500 0.87394600

C -4.21859800 -1.62750700 -0.72897600

C -4.56386700 1.41238700 1.83162100

H -2.46645400 1.00278300 2.17438300

C -5.13687700 2.15111100 -0.40520400

H -3.47423100 2.28387100 -1.79659000

C -3.55551100 -2.95062700 1.64451500

H -1.49794000 -2.43954500 1.16843200

C -5.21971800 -2.20705200 0.05216600

H -4.45257700 -1.10694500 -1.64990400

C -5.51778300 1.83088100 0.89966200

H -4.86371200 1.16311500 2.84493000

H -5.88036700 2.47726400 -1.12636200

C -4.88981200 -2.86617000 1.23734600

H -3.29880400 -3.46837900 2.56433700

H -6.25555700 -2.14234200 -0.26809600

H -6.56102300 1.90754500 1.19260800

H -5.67160200 -3.31651500 1.84287300

F 0.41171100 -2.27558400 0.82390000

IntS5: -2604.199465 au

Pd 0.64455900 -1.04395800 0.37849100

O 2.34784900 0.09360600 0.50048700

C 2.55839500 0.00959200 -0.76297400

O 1.67286700 -0.66358000 -1.39583800

C 3.74192800 0.61386100 -1.41916400

H 3.48644600 0.91718200 -2.43658000

H 4.09861700 1.46529900 -0.83737400

H 4.50895800 -0.16702500 -1.45882500

O -1.05639800 -2.26454700 0.35557800

C -1.16270500 -2.15719800 1.63166400

O -0.26904400 -1.43411900 2.18149500

C -2.25689500 -2.80122200 2.40498500

H -2.07833300 -2.67881700 3.47401400

H -3.20451600 -2.32745600 2.12843300

H -2.31406600 -3.86178400 2.14507600

N -0.54840200 0.64689400 0.04849300

S -0.43327800 1.99066600 1.08912500

S -1.50008100 0.64741100 -1.36584100

C 0.91092700 3.03637200 0.49963800

O -0.01543100 1.44340900 2.37855500

O -1.68018500 2.75066800 0.95616300

C -3.21411300 0.42929700 -0.86036300

O -1.09963700 -0.57648000 -2.07036100

O -1.39225800 1.95215800 -2.02662400

C 0.74847300 3.80339300 -0.65735500

C 2.07334500 3.10730400 1.27105200

C -3.99491100 1.54554700 -0.55522700

C -3.74512800 -0.86308600 -0.84637400

C 1.78846800 4.64406800 -1.05464800

H -0.16376300 3.72848600 -1.23677600

C 3.10169000 3.95946100 0.86334900

H 2.15830500 2.50776900 2.16956300

C -5.33145600 1.35372700 -0.20436600

H -3.55838600 2.53526400 -0.58119200

C -5.08402900 -1.03806900 -0.49365600

H -3.12122400 -1.70403200 -1.12299900

C 2.96089800 4.72361700 -0.29761200

H 1.67777600 5.24324200 -1.95337800

H 4.00648300 4.03120100 1.45964600

C -5.87422000 0.06751600 -0.16914600

H -5.94849200 2.21312700 0.03895200

H -5.51299100 -2.03593600 -0.48920100

H 3.76192300 5.38800900 -0.60907200

H -6.91648000 -0.07315100 0.10213400

F 2.42548300 -2.12794000 3.04332400

O 1.69625400 -2.73333400 0.65784400

H 2.53079300 -2.65426200 0.11744100

H 2.16819000 -2.46702400 2.19267900

O 0.41993100 -4.31325400 -1.24849900

H -0.43841100 -3.87321000 -1.30518000

H 0.83315100 -3.89948100 -0.45867500

O 3.82813200 -2.60578900 -1.01473100

H 4.47244600 -3.30890200 -0.86794200

H 3.30836100 -2.86284800 -1.83114700

O 2.16883400 -3.18350700 -3.00230100

H 1.75717300 -2.31848400 -3.13785400

H 1.49020800 -3.68806300 -2.48723300


29

Int3: -2604.199252 au

Pd 0.64455900 -1.04395800 0.37849100

O 2.34784900 0.09360600 0.50048700

C 2.55839500 0.00959200 -0.76297400

O 1.67286700 -0.66358000 -1.39583800

C 3.74192800 0.61386100 -1.41916400

H 3.48644600 0.91718200 -2.43658000

H 4.09861700 1.46529900 -0.83737400

H 4.50895800 -0.16702500 -1.45882500

O -1.05639800 -2.26454700 0.35557800

C -1.16270500 -2.15719800 1.63166400

O -0.26904400 -1.43411900 2.18149500

C -2.25689500 -2.80122200 2.40498500

H -2.07833300 -2.67881700 3.47401400

H -3.20451600 -2.32745600 2.12843300

H -2.31406600 -3.86178400 2.14507600

N -0.54840200 0.64689400 0.04849300

S -0.43327800 1.99066600 1.08912500

S -1.50008100 0.64741100 -1.36584100

C 0.91092700 3.03637200 0.49963800

O -0.01543100 1.44340900 2.37855500

O -1.68018500 2.75066800 0.95616300

C -3.21411300 0.42929700 -0.86036300

O -1.09963700 -0.57648000 -2.07036100

O -1.39225800 1.95215800 -2.02662400

C 0.74847300 3.80339300 -0.65735500

C 2.07334500 3.10730400 1.27105200

C -3.99491100 1.54554700 -0.55522700

C -3.74512800 -0.86308600 -0.84637400

C 1.78846800 4.64406800 -1.05464800

H -0.16376300 3.72848600 -1.23677600

C 3.10169000 3.95946100 0.86334900

H 2.15830500 2.50776900 2.16956300

C -5.33145600 1.35372700 -0.20436600

H -3.55838600 2.53526400 -0.58119200

C -5.08402900 -1.03806900 -0.49365600

H -3.12122400 -1.70403200 -1.12299900

C 2.96089800 4.72361700 -0.29761200

H 1.67777600 5.24324200 -1.95337800

H 4.00648300 4.03120100 1.45964600

C -5.87422000 0.06751600 -0.16914600

H -5.94849200 2.21312700 0.03895200

H -5.51299100 -2.03593600 -0.48920100

H 3.76192300 5.38800900 -0.60907200

H -6.91648000 -0.07315100 0.10213400

F 2.42548300 -2.12794000 3.04332400

O 1.69625400 -2.73333400 0.65784400

H 2.53079300 -2.65426200 0.11744100

H 2.16819000 -2.46702400 2.19267900

O 0.41993100 -4.31325400 -1.24849900

H -0.43841100 -3.87321000 -1.30518000

H 0.83315100 -3.89948100 -0.45867500

O 3.82813200 -2.60578900 -1.01473100

H 4.47244600 -3.30890200 -0.86794200

H 3.30836100 -2.86284800 -1.83114700

O 2.16883400 -3.18350700 -3.00230100

H 1.75717300 -2.31848400 -3.13785400

H 1.49020800 -3.68806300 -2.48723300

Int4: -2503.739462 au

Pd -0.41175200 1.22493400 0.57598200

O -2.33340900 0.52272800 0.79445300

C -2.60329100 0.73879900 -0.44184500

O -1.63032000 1.23005500 -1.11296600

C -3.93747000 0.46984100 -1.03035600

H -3.83448300 0.23657600 -2.09202000

H -4.42265200 -0.35080100 -0.49916200

H -4.51872600 1.39116300 -0.91690500

O 1.51065400 2.02381100 0.44207300

C 1.69582000 1.82605200 1.69788300

O 0.71583200 1.28330200 2.30578800

C 2.96742600 2.18322300 2.38153200

H 2.90287000 1.93883200 3.44250600

H 3.78544300 1.62563300 1.91481100

H 3.16127800 3.25183400 2.25048500

N 0.30483900 -0.70069200 0.06354900

S -0.05318100 -2.02570200 1.06084000

S 1.18469800 -0.84299800 -1.38081700

C -1.57341900 -2.78095000 0.45042400

O -0.36426900 -1.44266400 2.36741800

O 1.01907200 -3.01611400 0.91508900

C 2.93256500 -0.96035500 -0.95422100


30

O 0.99586600 0.44991600 -2.04935500

O 0.81332500 -2.08968500 -2.05867100

C -1.54961200 -3.58129200 -0.69478100

C -2.74232700 -2.60219600 1.19420600

C 3.71363300 0.19569000 -1.02821400

C 3.49018300 -2.19859200 -0.62852700

C -2.73292800 -4.19115000 -1.11193100

H -0.62930600 -3.70764300 -1.25135300

C -3.91696100 -3.22520300 0.76725400

H -2.71793100 -1.99403100 2.09034400

C 5.07766900 0.11015600 -0.74352800

H 3.25618800 1.13331700 -1.31828900

C 4.85440300 -2.26762600 -0.34467000

H 2.86423100 -3.08012900 -0.58511500

C -3.91343200 -4.01428900 -0.38547900

H -2.72886000 -4.81120000 -2.00328200

H -4.82947800 -3.10295100 1.34361500

C 5.64619700 -1.11832600 -0.39793600

H 5.69750900 0.99976900 -0.80955000

H 5.29803700 -3.22403100 -0.08546800

H -4.82861500 -4.49932700 -0.71294000

H 6.70844600 -1.18161500 -0.18005300

O -0.98124700 3.06717000 1.04635300

H -1.89438900 3.19110200 0.68170400

O 0.33077000 4.47114000 -0.91586500

H 1.05892100 3.87137200 -1.12399200

H -0.08164000 4.06015300 -0.11808600

O -3.33791700 3.53853500 -0.30922700

H -3.78189100 4.34820200 -0.03016200

H -2.85839700 3.76255900 -1.15768100

O -1.82781700 3.94207400 -2.46471200

H -1.64796100 3.02210800 -2.70382300

H -0.99120400 4.23135900 -2.01786200

Int5: -3288.898564 au

Pd 0.80171400 0.33451700 -0.35283700

O 0.38802400 1.65712300 -1.83927600

C -0.00637200 2.91299200 -1.76455200

O -0.08845100 3.63520400 -0.78247900

C -0.39207400 3.41947400 -3.15278000

H -0.22157600 4.49676900 -3.19704500

H 0.14551100 2.90095000 -3.94786000

H -1.46149200 3.22069300 -3.27044200

N -1.26834800 -0.18030000 -0.15803200

S -1.95641500 -0.21496900 1.37954100

S -2.27842800 0.22492500 -1.57421800

C -1.85961700 -1.94045600 1.88029500

C -2.11420400 -2.21139800 3.22808400

C -1.63609300 -2.96431600 0.96171500

C -2.15063600 -3.53752800 3.65638200

H -2.27446400 -1.39835100 3.92777000

C -1.67661300 -4.28863100 1.40409300

H -1.41747600 -2.72423100 -0.07103400

C -1.93620600 -4.57587400 2.74582700

H -2.34747900 -3.75856000 4.70099600

H -1.50330000 -5.09422200 0.69690500

H -1.96945900 -5.60772000 3.08300900

C -3.72121200 -0.84667200 -1.50826900

C -3.59015300 -2.14194400 -2.01905300

C -4.95108600 -0.32287100 -1.10548400

C -4.72455000 -2.94773900 -2.09867900

H -2.62697600 -2.49138300 -2.37382100

C -6.07550400 -1.14447800 -1.20269200

H -5.03893700 0.68697400 -0.70840400

C -5.96442700 -2.44890500 -1.68877900

H -4.64296300 -3.95617400 -2.49328000

H -7.03967900 -0.75419200 -0.89203500

H -6.84748300 -3.07821100 -1.75681100

O -1.47882900 -0.23868400 -2.70562400

O -2.71694700 1.61670400 -1.47452700

O -3.38190400 0.12728700 1.27592800

O -1.17189000 0.55592400 2.36735800

O -1.23957800 3.50136100 1.70254500

H -0.73454600 3.41665000 0.86057200

H -1.30766300 2.58699500 2.02378000

O 1.14488300 -1.05275200 -1.91960300

C 2.34081800 -1.23669900 -2.24893000

N 3.36873300 -0.48360400 -1.82550000

C 2.64962200 -2.36477100 -3.19742500

C 3.26368400 0.57916100 -0.85595300

H 4.30960700 -0.87692800 -1.96053000

H 2.31265600 -3.29505600 -2.73369200

H 2.07885100 -2.21881700 -4.11797400


31

H 3.71390100 -2.43561000 -3.42483200

C 3.08554400 1.91874300 -1.31219800

C 3.79060100 0.37654700 0.45014700

C 3.23934800 2.97820800 -0.44129700

H 2.80497000 2.07576200 -2.34569800

C 3.93806800 1.44800100 1.30536600

H 4.07449700 -0.62229100 0.75313000

C 3.62225400 2.76463400 0.89834700

H 3.04124500 3.98849000 -0.78287200

H 4.30738500 1.28040500 2.31247400

C 3.70803500 3.90950600 1.85577100

H 4.38712500 3.69401200 2.68555400

H 4.03834600 4.82415600 1.35294700

H 2.70831700 4.11154500 2.28303900

O 1.10450500 -1.03050800 1.17943600

C 1.83866300 -2.10044600 1.17496200

O 2.52359600 -2.51316800 0.22905600

C 1.78959600 -2.85588100 2.49638200

H 2.74508000 -3.35775500 2.66387000

H 1.55301700 -2.19000200 3.32677700

H 1.00531900 -3.61641600 2.43205000

O 4.94365600 -3.75211400 -0.05922800

H 4.01260000 -3.48600300 0.11284600

H 5.45488600 -3.29377400 0.63512700

O 5.81655800 -1.92242700 -1.71115700

H 6.41696200 -2.25480500 -2.38924600

H 5.45225200 -2.72673700 -1.22187000

H -4.91631400 2.98655000 0.66150900

O -5.48302300 2.20067600 0.80917900

H -4.88336400 1.58981200 1.25799400

H 6.48532500 -1.48998200 0.08002100

O 6.42219200 -1.65563000 1.03979100

H 7.32724800 -1.64518500 1.37307300

O -3.79550600 4.44545800 0.98324100

H -2.89006200 4.11723800 1.17153900

H -4.14140000 4.68837400 1.85073000

O 0.84792500 4.68489200 3.16666400

H 0.10216800 4.24115300 2.70718100

H 0.76084900 5.60600400 2.89259400

O 0.88872500 1.67604500 1.04535200

H 0.60606700 1.20506900 1.85111500

TSIntS4-IntS5: -2604.168071 au

Pd 1.25713300 -0.30616500 0.49175600

O 1.67182500 1.79087600 0.31657900

C 1.88550300 1.61986200 -0.91852800

O 1.74814600 0.39630900 -1.33431500

C 2.28051400 2.69613700 -1.86084500

H 1.92417400 2.46774600 -2.86734000

H 1.87466900 3.64788500 -1.51228100

H 3.37462600 2.73278500 -1.85675500

O 1.17502700 -2.24163700 0.01910300

C 0.67374400 -2.97780400 0.99816800

O 0.21351200 -2.46876300 2.01049300

C 0.73026400 -4.45794000 0.70375200

H 0.41896800 -5.00793500 1.59298800

H 0.06126400 -4.68929500 -0.13066700

H 1.74596000 -4.74307700 0.41584100

N -0.76501800 0.07477000 0.12911900

S -1.55330300 1.13758000 1.21307700

S -1.50700400 -0.43184500 -1.32294500

C -1.46748200 2.82655700 0.58949900

O -0.72741400 1.07965500 2.41915100

O -2.96752800 0.75562900 1.22156000

C -2.86492500 -1.50415500 -0.83301000

O -0.50194300 -1.23957500 -2.01655900

O -2.08699400 0.72865600 -2.01393300

C -2.38482100 3.26201100 -0.36987300

C -0.53537000 3.69658100 1.16000600

C -2.79499500 -2.30253600 0.30905000

C -3.95497300 -1.56389100 -1.70421700

C -2.33862800 4.59218800 -0.78755800

H -3.10831000 2.57210000 -0.78403000

C -0.50509900 5.02566400 0.73496900

H 0.13802100 3.33421500 1.92676400

C -3.84152800 -3.18645000 0.57262900

H -1.96272400 -2.21437000 0.99717000

C -4.98981800 -2.45776800 -1.42968500

H -3.99290300 -0.91361000 -2.57086800

C -1.40077800 5.47115200 -0.24029700

H -3.04279800 4.94202900 -1.53626600

H 0.20946500 5.71386500 1.17682400

C -4.93295400 -3.26909800 -0.29491100


32

H -3.80643000 -3.80158800 1.46662900

H -5.84307600 -2.51225600 -2.09905000

H -1.37610000 6.50739400 -0.56545800

H -5.74454400 -3.95824900 -0.08045600

F 1.79581200 -0.27884800 2.79106600

O 3.21316700 -0.67699400 0.94832100

H 3.76584300 0.02412500 0.50692700

H 2.64484900 -0.43956600 2.31102400

O 3.89224200 -2.78453700 -0.73571500

H 3.00482700 -2.89451500 -1.10607500

H 3.71627700 -2.16244400 0.00524900

O 4.71277400 0.98156500 -0.57267100

H 5.54352000 1.27235300 -0.17680200

H 4.96305100 0.28545600 -1.24741500

O 5.26291600 -1.00903900 -2.22571400

H 4.80213900 -0.94513600 -3.07124700

H 4.82108000 -1.76005600 -1.74632700

TSIntS5-Int3: -2604.162602 au

Pd 1.25713300 -0.30616500 0.49175600

O 1.67182500 1.79087600 0.31657900

C 1.88550300 1.61986200 -0.91852800

O 1.74814600 0.39630900 -1.33431500

C 2.28051400 2.69613700 -1.86084500

H 1.92417400 2.46774600 -2.86734000

H 1.87466900 3.64788500 -1.51228100

H 3.37462600 2.73278500 -1.85675500

O 1.17502700 -2.24163700 0.01910300

C 0.67374400 -2.97780400 0.99816800

O 0.21351200 -2.46876300 2.01049300

C 0.73026400 -4.45794000 0.70375200

H 0.41896800 -5.00793500 1.59298800

H 0.06126400 -4.68929500 -0.13066700

H 1.74596000 -4.74307700 0.41584100

N -0.76501800 0.07477000 0.12911900

S -1.55330300 1.13758000 1.21307700

S -1.50700400 -0.43184500 -1.32294500

C -1.46748200 2.82655700 0.58949900

O -0.72741400 1.07965500 2.41915100

O -2.96752800 0.75562900 1.22156000

C -2.86492500 -1.50415500 -0.83301000

O -0.50194300 -1.23957500 -2.01655900

O -2.08699400 0.72865600 -2.01393300

C -2.38482100 3.26201100 -0.36987300

C -0.53537000 3.69658100 1.16000600

C -2.79499500 -2.30253600 0.30905000

C -3.95497300 -1.56389100 -1.70421700

C -2.33862800 4.59218800 -0.78755800

H -3.10831000 2.57210000 -0.78403000

C -0.50509900 5.02566400 0.73496900

H 0.13802100 3.33421500 1.92676400

C -3.84152800 -3.18645000 0.57262900

H -1.96272400 -2.21437000 0.99717000

C -4.98981800 -2.45776800 -1.42968500

H -3.99290300 -0.91361000 -2.57086800

C -1.40077800 5.47115200 -0.24029700

H -3.04279800 4.94202900 -1.53626600

H 0.20946500 5.71386500 1.17682400

C -4.93295400 -3.26909800 -0.29491100

H -3.80643000 -3.80158800 1.46662900

H -5.84307600 -2.51225600 -2.09905000

H -1.37610000 6.50739400 -0.56545800

H -5.74454400 -3.95824900 -0.08045600

F 1.79581200 -0.27884800 2.79106600

O 3.21316700 -0.67699400 0.94832100

H 3.76584300 0.02412500 0.50692700

H 2.64484900 -0.43956600 2.31102400

O 3.89224200 -2.78453700 -0.73571500

H 3.00482700 -2.89451500 -1.10607500

H 3.71627700 -2.16244400 0.00524900

O 4.71277400 0.98156500 -0.57267100

H 5.54352000 1.27235300 -0.17680200

H 4.96305100 0.28545600 -1.24741500

O 5.26291600 -1.00903900 -2.22571400

H 4.80213900 -0.94513600 -3.07124700

H 4.82108000 -1.76005600 -1.74632700

Int6: -3312.959413 au

Pd -1.35593800 -0.60275600 0.00065400

F -2.09444100 -2.02520500 1.15573200

O -0.90970200 -1.89549600 -1.50540700

C -0.18949400 -2.95861900 -1.32792800


33

O 0.21292400 -3.41852700 -0.24799500

C 0.19014200 -3.66027700 -2.61674100

H 0.20680000 -4.74051600 -2.45732900

H -0.47933200 -3.39241800 -3.43596200

H 1.20431300 -3.33188200 -2.86537300

N 1.87760000 -0.02810300 -0.18359300

S 2.59626500 0.03469500 1.24472600

S 2.62622000 -0.44912500 -1.59851700

C 2.67747600 1.77798900 1.67963700

C 3.47984200 2.14740500 2.76150700

C 1.92095900 2.71859800 0.97947600

C 3.51772300 3.48512600 3.15244900

H 4.06809100 1.39753500 3.27976400

C 1.97237600 4.05743700 1.37627800

H 1.31386300 2.39399300 0.14129400

C 2.76405300 4.43979800 2.46219000

H 4.13782800 3.78176300 3.99389400

H 1.39447400 4.80114400 0.83304200

H 2.79863300 5.48209200 2.76709400

C 4.17442000 0.46436600 -1.74076300

C 4.12553400 1.76749300 -2.24161900

C 5.38374400 -0.13708800 -1.38572800

C 5.31158100 2.48745000 -2.37710000

H 3.17177400 2.19449600 -2.53347900

C 6.56445500 0.59436300 -1.53086500

H 5.39997200 -1.14861700 -0.99612200

C 6.52955800 1.90239600 -2.02023300

H 5.28528400 3.50012200 -2.76830900

H 7.51269800 0.13889600 -1.25733800

H 7.45258100 2.46595000 -2.12775500

O 1.74422900 0.03190000 -2.67018100

O 2.97378000 -1.88917800 -1.60378900

O 3.97725100 -0.49526100 1.32749000

O 1.64820400 -0.53054000 2.26794500

O 0.79055400 -2.88211800 2.10051000

H 0.47858700 -3.04704900 1.11788300

H 1.20417700 -1.93412100 2.15289200

O -0.88182500 0.88191800 -1.33046200

C -1.86028800 1.36184400 -1.94777800

N -3.11397500 0.87491300 -1.86991900

C -1.62827300 2.55347500 -2.83273000

C -3.53177800 -0.23132600 -1.05087700

H -3.87472700 1.53703900 -2.11171100

H -1.24460700 3.36628000 -2.21108900

H -0.85698300 2.29349400 -3.56240200

H -2.53783000 2.87646400 -3.34140800

C -3.63862300 -1.52765700 -1.66952100

C -4.36309900 0.07392000 0.08196000

C -4.36330700 -2.51094500 -1.07131700

H -3.08745600 -1.70341700 -2.58330100

C -5.08535800 -0.91138200 0.68105900

H -4.36655400 1.08881400 0.45448300

C -5.09288400 -2.26106000 0.15570500

H -4.41412400 -3.50134200 -1.51354400

H -5.68687500 -0.68867500 1.55721300

C -5.78528900 -3.25285300 0.77944900

H -6.33347700 -3.06755200 1.69871300

H -5.79959200 -4.26644100 0.39041600

H -1.78535200 -2.31670000 2.67859000

O -1.54322500 0.67158400 1.58014500

C -1.91386200 1.90791100 1.56175500

O -2.45200200 2.48414100 0.59587600

C -1.62032200 2.65390200 2.85232500

H -0.63319400 3.11953300 2.75754800

H -2.36086100 3.44242100 3.00542400

H -1.59319600 1.97454900 3.70533300

O -4.39939800 4.23600300 -0.03668900

H -3.60179900 3.76938200 0.30942400

H -5.14318200 3.85000800 0.46477400

O -5.12914900 2.80751200 -2.07367500

H -5.40838500 3.31721900 -2.84347300

H -4.76397600 3.46679000 -1.39348700

H 4.05509200 -2.97110600 -0.35704600

O 4.67729600 -3.13700900 0.37160400

H 4.55949700 -2.34357100 0.92033300

H -6.39779900 2.44326600 -0.60003000

O -6.59170800 2.49811300 0.35502000

H -7.48854000 2.84846100 0.42095600

O 3.26160700 -4.98056500 2.09768600

H 2.48861300 -4.41033100 2.19182500

H 3.83545700 -4.47596200 1.49109700

O -1.35705700 -2.72351900 3.47934500

H -0.02203000 -2.89178400 2.72478800

H -1.77982500 -3.58664200 3.58298900


34

Int7: -1544.446426 au

Pd -0.98618200 -0.46050800 0.07810300

F -1.64821600 0.73203300 1.48170100

O -2.24680900 0.37291900 -1.31080700

C -3.53069500 0.14184800 -1.33972500

O -4.16556000 -0.65610500 -0.64505400

C -4.24296000 1.00507200 -2.37469800

H -5.28765900 0.70181300 -2.44871100

H -4.18489800 2.05590000 -2.07435800

H -3.75392700 0.91123600 -3.34808800

O -2.45530900 -2.13118800 0.72676900

H -3.23005200 -1.73630000 0.25256400

O -0.22170900 -1.56863100 -1.45480700

C 0.80202400 -1.02282400 -1.95683100

N 1.18897900 0.20859700 -1.63694000

C 1.59440600 -1.79891300 -2.96925700

C 0.56031900 1.01242700 -0.58538500

H 2.14078400 0.49183400 -1.91190000

H 1.93466500 -2.71940600 -2.48881900

H 0.94318700 -2.07064700 -3.80397900

H 2.45446700 -1.23595900 -3.33284300

C -0.20218800 2.16356000 -1.06279300

C 1.40923600 1.24235400 0.57953200

C -0.33731900 3.27421300 -0.30321800

H -0.70424200 2.07104900 -2.01627100

C 1.27908300 2.35872300 1.33184200

H 2.13968900 0.48390100 0.82407500

C 0.35414600 3.41955200 0.96821500

H -0.95182500 4.10080600 -0.64930200

H 1.90367500 2.49458200 2.20968200

C 0.18537100 4.51615100 1.74917600

H 0.71208600 4.62497500 2.69183000

H -0.49445700 5.31381300 1.46683100

H -2.33013000 -0.21805100 2.69391200

O 0.16362600 -1.33972800 1.53176500

C 1.29441200 -1.94532600 1.38268900

O 2.02606800 -1.89252700 0.37829500

C 1.68368800 -2.77762600 2.59629000

H 1.17308100 -3.74404900 2.52866600

H 2.76171900 -2.94898600 2.60388000

H 1.36118900 -2.29523200 3.52062200

O 4.61021400 -1.34882800 -0.25300800

H 3.75087300 -1.72488000 0.04612900

H 4.81699300 -0.65732000 0.40515600

O 3.98028700 0.57358100 -1.89845500

H 4.57271200 0.63563500 -2.65732600

H 4.23415400 -0.26749600 -1.39734000

H 4.52094700 1.38976000 -0.16569400

O 4.78226100 1.26342600 0.76576000

H 5.65009900 1.67737000 0.84772700

O -2.84769200 -0.92491100 3.14501300

H -2.59584500 -1.89793900 1.67825700

H -3.76198500 -0.62085800 3.07703300

Int8: -1544.464358 au

Pd 1.15350500 -0.29172900 -0.30810400

F 2.05931400 -0.05981700 -1.99964500

O 2.71016200 0.57734400 0.64806900

C 3.67835800 -0.22170800 1.00440400

O 3.70567000 -1.44537300 0.84367100

C 4.85470500 0.51273400 1.63601100

H 5.41383300 -0.17006400 2.27768200

H 5.51904000 0.86104400 0.83762700

H 4.52273700 1.38592600 2.20203100

O 1.41607200 -3.26242300 -0.15908900

H 1.96237300 -2.86860400 0.53750300

O 0.29336000 -0.47221000 1.61059200

C -0.69554900 0.09187900 2.09915000

N -1.52482800 0.96592200 1.43084000

C -1.13840100 -0.27912500 3.49138900

C -1.12004000 1.96825500 0.67980500

H -3.22538100 0.33892300 1.35377200

H -0.45789600 -1.01787900 3.91350000

H -1.17186300 0.61190300 4.12734300

H -2.15272200 -0.68883500 3.44856000

C 0.23044800 2.51405400 0.67506800

C -2.11799900 2.61716900 -0.15838300

C 0.54061700 3.56625000 -0.11940400

H 0.99458800 2.05969200 1.29428900

C -1.79411300 3.65785900 -0.95723300

H -3.12289800 2.20886000 -0.13499500


35

C -0.43953500 4.19041800 -0.99314500

H 1.55629100 3.95022200 -0.13102500

H -2.54287300 4.11497500 -1.59819500

C -0.10991000 5.22008000 -1.81066700

H -0.84222400 5.68076900 -2.46640700

H 0.90133400 5.61263900 -1.84585000

H 2.92543700 -1.55315500 -2.15279500

O -0.42898400 -1.07112700 -1.47722600

C -1.37927100 -1.78756100 -1.14671800

O -1.75576000 -1.89102000 0.10681100

C -2.16765500 -2.53108700 -2.19444700

H -2.21046600 -3.59364200 -1.93631500

H -3.19123300 -2.14225500 -2.22587400

H -1.69081900 -2.40662100 -3.16530400

O -4.12559400 -2.81821100 0.64923300

H -2.61158700 -2.40974500 0.23456700

H -4.64537300 -2.40888800 -0.07742000

O -4.17260800 0.03760300 1.36445600

H -4.62029500 0.63090200 1.98036100

H -4.23421800 -2.15929700 1.35505800

H -4.88121400 -0.37377100 -0.29252100

O -5.13795800 -0.93864400 -1.05104200

H -6.07839300 -0.78443900 -1.19987600

O 3.38181600 -2.39943900 -1.95565500

H 1.99864900 -3.13449900 -0.93928800

H 3.82459500 -2.19502900 -1.11626000

Int9: -3312.937951 au

Pd 0.39880500 0.56557400 -0.59685800

F -0.04793800 1.87504000 0.73587200

O -0.60229500 1.45829500 -2.07580800

C -0.58386300 2.75233100 -2.32324300

O 0.15101900 3.57838000 -1.78460500

C -1.62001300 3.12256100 -3.36421500

H -1.17185000 3.83854200 -4.05791900

H -2.00296400 2.25015500 -3.89360200

H -2.44003900 3.62225800 -2.81535100

N -1.52550100 -0.46846400 -0.02213800

S -2.41913200 0.15294100 1.29017500

S -2.49200900 -1.13476400 -1.28181100

C -1.34244200 -0.11409000 2.70524400

C -0.75057100 0.96765100 3.35332400

C -1.23280600 -1.41679700 3.19960400

C -0.01863200 0.73380400 4.51939600

H -0.85770400 1.96417100 2.94773400

C -0.49503900 -1.63715200 4.36177300

H -1.73627900 -2.23335600 2.69342700

C 0.11081100 -0.56241000 5.02170000

H 0.44121200 1.56991100 5.03754600

H -0.41108600 -2.64265300 4.76413300

H 0.67076800 -0.73544700 5.93669700

C -2.97782000 -2.74868200 -0.64640500

C -1.99723800 -3.73432000 -0.51195200

C -4.31971300 -3.00531200 -0.37341900

C -2.37710600 -5.00621300 -0.08406800

H -0.96175000 -3.50535400 -0.74130500

C -4.68727800 -4.28519400 0.04409000

H -5.04751500 -2.20993100 -0.47854900

C -3.72002600 -5.28148300 0.19107500

H -1.62737700 -5.78444600 0.02655300

H -5.72970900 -4.50055000 0.25872600

H -4.01210300 -6.27489800 0.51964400

O -1.58190500 -1.38760800 -2.39614200

O -3.71274100 -0.34687700 -1.51134900

O -3.57697900 -0.73426600 1.48089900

O -2.70102700 1.59985300 1.19065700

O -1.45892000 4.26566500 0.50609100

H -0.89303900 4.17765100 -0.28274100

H -1.60440600 3.33811500 0.76644000

O 0.95715900 -0.70416400 -2.13167400

C 2.11899000 -0.83134100 -2.60853200

N 3.27046400 -0.44666100 -2.02989500

C 2.21637500 -1.59335100 -3.90806100

C 3.31323100 0.52691500 -1.09746000

H 4.44179600 -1.74893900 -2.04448600

H 1.25478900 -2.04913300 -4.14145800

H 2.49571700 -0.90386000 -4.71248500

H 2.99645700 -2.35596600 -3.83420200

C 2.33314600 1.61788600 -1.01443400

C 4.37907800 0.52451600 -0.15948300

C 2.49047700 2.62496100 0.00651600

H 1.93885000 1.98818000 -1.95930600

C 4.44178700 1.48874000 0.81922400


36

H 5.10788300 -0.27772000 -0.19182800

C 3.50111500 2.56212600 0.93331900

H 1.77906500 3.44094600 0.02143500

H 5.24788100 1.43495500 1.54871800

C 3.66543200 3.59432800 2.01831000

H 3.76094600 3.10931600 2.99755100

H 4.57921100 4.18293900 1.86550400

H 2.80571500 4.26898900 2.04545500

O 1.38400700 -0.42607600 1.02592600

C 1.88643900 -1.56367700 1.06696200

O 1.78338600 -2.39220200 0.06863600

C 2.65648200 -1.98106700 2.29349400

H 2.33974500 -2.97741700 2.61365500

H 3.72244300 -2.02482200 2.04149200

H 2.49050400 -1.26224400 3.09366900

O 3.53118700 -4.23369300 -0.11433700

H 2.42439400 -3.19358400 0.11228900

H 4.31873300 -3.93984200 0.39680100

O 5.00699700 -2.57445900 -1.98288300

H 5.58739400 -2.56132800 -2.75418900

H 3.81619900 -4.05066700 -1.02768800

H -4.71890000 1.40254600 -1.08565600

O -5.01936200 2.14922400 -0.54439900

H -4.49412700 2.03692100 0.26316500

H 5.71317600 -2.64810700 -0.33632400

O 5.71841500 -2.79801700 0.63621600

H 6.59655500 -3.12701200 0.86415100

O -3.70962300 4.48720000 -1.42993400

H -3.10282900 4.58499800 -0.67716500

H -4.26294400 3.71544600 -1.18547300

O 0.85601100 5.27842600 1.70131900

H -0.01083800 4.89016100 1.45732700

H 0.85845800 6.12853600 1.24518800

Int10: -3312.899876 au

Pd 0.90673700 0.69134600 -0.62953600

F 0.10508600 1.77742400 0.95773100

O 0.41629600 2.13573100 -1.98538600

C 0.95647100 3.36287500 -1.91807900

O 1.81429800 3.74737900 -1.05340400

C 0.40187900 4.33355700 -3.00270700

H 1.22839000 5.00948300 -3.34977800

H -0.04516700 3.77224600 -3.86734900

H -0.40268400 4.97201200 -2.52238900

N -2.30469700 -0.48133400 0.18578600

S -2.96698500 0.50656100 1.28721700

S -2.88030300 -0.53037000 -1.43859400

C -2.26424500 -0.16799700 2.85060300

C -1.52154900 0.67473400 3.74203000

C -2.54802200 -1.54082000 3.16957800

C -1.04688100 0.12110800 4.97942300

H -1.31762300 1.73580300 3.47298400

C -2.07097200 -2.07695400 4.40942600

H -3.12350500 -2.17408100 2.45435900

C -1.32011400 -1.24729200 5.31309000

H -0.46637500 0.76592700 5.68177700

H -2.28865200 -3.14040200 4.67162200

H -0.95271600 -1.66894600 6.28006200

C -4.20353900 -1.82131000 -1.37777100

C -3.82508700 -3.19806300 -1.53901300

C -5.56523300 -1.43472000 -1.14142200

C -4.83597400 -4.21111300 -1.44916700

H -2.75939900 -3.45590500 -1.74096900

C -6.56767800 -2.46054000 -1.05833300

H -5.82508400 -0.35746100 -1.02080000

C -6.20469800 -3.84234400 -1.20612100

H -4.55675100 -5.28568000 -1.57323300

H -7.63219400 -2.17616100 -0.87536900

H -6.98893300 -4.63458600 -1.13643700

O -1.73817000 -1.09134600 -2.24443300

O -3.53107600 0.77542700 -1.85236300

O -4.46605300 0.63666800 1.38461000

O -2.35748900 2.02004000 1.20193500

O -0.58296400 4.87216100 1.05860500

H -0.14576100 4.66271400 0.19017500

H -1.29380600 2.00387000 1.02812400

O 1.75445900 -0.28976600 -2.34782900

C 2.83278900 -0.94231900 -2.57376400

N 3.85459200 -1.21778100 -1.63983600

C 2.99982600 -1.60245500 -3.96774600

C 4.26168300 -0.35171400 -0.66809500

H 4.33918200 -2.96636900 -1.67824600

H 2.07071900 -1.45015200 -4.57464500


37

H 3.88346700 -1.14945600 -4.50043400

H 3.20522800 -2.70157300 -3.84386900

C 4.03331000 1.11956400 -0.71188300

C 5.01015900 -0.90858400 0.49872600

C 4.32581800 1.91466000 0.39534900

H 3.58325900 1.58326000 -1.61825200

C 5.30381700 -0.11140400 1.60313900

H 5.24341100 -2.00062800 0.49791800

C 4.90223800 1.32878000 1.64259300

H 4.08386800 2.99854000 0.37954600

H 5.79777700 -0.55035800 2.50173800

C 4.97335600 2.08265200 2.81444700

H 5.39025300 1.65258000 3.75756800

H 4.54958600 3.11487100 2.84961200

H 1.35874400 2.91663700 1.79314400

O 1.27727400 -0.81439300 0.88849900

C 1.31164500 -2.08463400 0.79013400

O 1.23369100 -2.69674900 -0.40305000

C 1.48484100 -2.95006600 2.06529200

H 0.72292700 -3.77748100 2.07609700

H 2.50955400 -3.41940500 2.05902900

H 1.36276700 -2.30909100 2.97553900

O 2.11847700 -5.19504700 -0.51829000

H 1.45120500 -3.71821300 -0.36397400

H 2.80469400 -5.27649600 0.21688700

O 4.56290000 -3.97081200 -1.69318900

H 5.31152000 -4.07508800 -2.33693900

H 2.69989500 -5.04773500 -1.31890100

H -3.58964300 2.88388100 -1.54419400

O -3.71147400 3.71863300 -1.01225000

H -3.45517000 3.43438600 -0.09306300

H 4.75403800 -4.49852500 0.06302000

O 4.46386900 -4.73948600 1.00122800

H 5.09875000 -5.42858100 1.32840300

O -1.95172400 6.00017000 -1.30328700

H -1.66589800 6.04584700 -0.34907400

H -2.61397200 5.23859100 -1.31263100

O 2.01171800 3.68073500 1.84862600

H 0.18655800 4.81547400 1.69488200

H 2.08389700 3.90393000 0.86900900

Int11: -3288.925404 au

Pd 1.01360600 0.37129900 -0.28328400

O 0.68414300 1.90589600 -1.62762800

C 0.00434800 2.98956200 -1.56668900

O -0.45233400 3.56441600 -0.55175100

C -0.27036100 3.62214600 -2.91823000

H -0.29996700 4.70957500 -2.82731900

H 0.45494700 3.30694100 -3.67020600

H -1.26229500 3.27460000 -3.22840300

N -1.65078300 -0.18711800 -0.09067800

S -2.30536900 -0.18020000 1.39561600

S -2.51296300 0.36547100 -1.41519000

C -2.14119100 -1.86829100 1.99210700

C -2.00290000 -2.07780300 3.36616600

C -2.28801000 -2.93624400 1.10638700

C -2.01440800 -3.38373600 3.85776700

H -1.88433200 -1.23026500 4.03167000

C -2.30035000 -4.23804200 1.61038800

H -2.38668300 -2.74817400 0.04373600

C -2.16700900 -4.46260500 2.98318900

H -1.90775000 -3.55741500 4.92461600

H -2.41765000 -5.07552900 0.92875000

H -2.18211900 -5.47728200 3.37062500

C -3.90917300 -0.74324000 -1.68920200

C -3.66728600 -1.92517600 -2.39707300

C -5.19131300 -0.39711800 -1.25912000

C -4.73102100 -2.78776200 -2.66020700

H -2.66528900 -2.14212200 -2.75220200

C -6.24652100 -1.26921600 -1.53662900

H -5.36457100 0.52981300 -0.72435500

C -6.01948700 -2.45990200 -2.22895200

H -4.55660600 -3.70628500 -3.21309600

H -7.24967900 -1.01034400 -1.21080400

H -6.84820200 -3.12987400 -2.44075500

O -1.60751100 0.18002400 -2.55262300

O -3.05185700 1.72246500 -1.17886900

O -3.74764900 0.14998500 1.43207100

O -1.45864100 0.64547100 2.32837200

O -1.30772500 3.20960100 1.69509500

H -0.99787400 3.21893200 0.66468800

H -1.43191100 2.25042300 1.97642900


38

O 1.18528000 -0.81036000 -1.99561900

C 2.37102500 -1.01499100 -2.33815200

N 3.42189900 -0.36648000 -1.80574700

C 2.64983600 -2.04284800 -3.40062500

C 3.35569500 0.58933800 -0.72336100

H 4.34592600 -0.81149400 -1.92783300

H 2.34994600 -3.01717600 -3.00629800

H 2.03073700 -1.82543200 -4.27424400

H 3.70195200 -2.07385600 -3.68551100

C 3.40528000 1.99150500 -1.08979500

C 3.99903600 0.19287300 0.50780300

C 3.85286500 2.92196500 -0.20967700

H 3.05337500 2.26516800 -2.07575100

C 4.44406100 1.12482600 1.38807100

H 4.10230000 -0.86474000 0.70769500

C 4.35412500 2.54306800 1.09887500

H 3.86802000 3.97303700 -0.48446600

H 4.90370300 0.81346800 2.32138400

C 4.74676200 3.47692600 2.00649500

H 5.12009900 3.19351800 2.98554600

H 4.68244100 4.53919500 1.79223600

H 1.28302400 3.00677900 1.85417900

O 1.13294000 -1.20066000 1.02938300

C 1.79462000 -2.30264200 0.90575400

O 2.57187000 -2.58445200 -0.02473400

C 1.53926700 -3.28586700 2.03866700

H 2.34781400 -4.01756800 2.08911900

H 1.43447400 -2.76253600 2.99077400

H 0.59769900 -3.80902800 1.84545400

O 4.95526300 -3.82898800 -0.31469600

H 4.01857700 -3.56939400 -0.14897900

H 5.45168900 -3.43367100 0.42731300

O 5.82382900 -1.86416700 -1.78160800

H 6.39436500 -2.12877700 -2.51324300

H 5.46087600 -2.71306700 -1.36655600

H -4.49282700 2.53726700 -0.12087200

O -5.14622600 2.55438800 0.59856300

H -4.81247200 1.84782900 1.17493700

H 6.55836500 -1.63102300 0.02922500

O 6.54464700 -1.88395800 0.97193900

H 7.45867000 -2.09660700 1.19684800

O -4.05574300 4.84655500 1.99055600

H -3.16544400 4.47267400 1.97088100

H -4.58499400 4.16536700 1.53723400

O 1.08182700 3.92087000 2.21914400

H -0.44666200 3.56354900 2.12677900

H 1.16307500 4.50266600 1.44963400

O 1.12635600 1.47297300 1.36097700

H 0.60980200 0.95113300 1.99801000

IntS6: -1520.421542 au

Pd 0.96604600 -0.42410500 -0.20188000

O 2.27097000 0.38587100 1.17810800

C 3.51956900 0.04571500 1.29867800

O 4.12007100 -0.84044000 0.67619800

C 4.25436400 0.89443500 2.33038700

H 5.24311600 0.47438100 2.51708300

H 4.35722800 1.91593000 1.95041800

H 3.68261900 0.94374800 3.26071000

O 2.41825800 -2.10190200 -0.94966400

H 3.08898000 -1.93520700 -0.24709200

O 0.29383600 -1.65057300 1.33703700

C -0.72886200 -1.16540300 1.88781600

N -1.16979900 0.06788500 1.63349500

C -1.47841500 -2.00386600 2.88602100

C -0.59953500 0.95967100 0.62033300

H -2.12550400 0.29739900 1.93857000

H -1.78361800 -2.92601100 2.38565700

H -0.80719100 -2.26993900 3.70685000

H -2.35800600 -1.49030200 3.27560500

C 0.14524400 2.09792600 1.15489700

C -1.51828000 1.25529000 -0.47793000

C 0.18062600 3.28173400 0.50282900

H 0.70932700 1.94263000 2.06431700

C -1.49246700 2.44618100 -1.11814700

H -2.23009500 0.48901000 -0.75274500

C -0.60006400 3.51685200 -0.70208800

H 0.77802600 4.10134100 0.89257900

H -2.18321200 2.63484300 -1.93495400

C -0.54240100 4.69579500 -1.37092200

H -1.13781900 4.87064400 -2.26145000

H 0.11192400 5.49921200 -1.04777700

H 3.13812600 0.26018900 -2.17122800


39

O -0.22082800 -1.17402100 -1.70621200

C -1.31460800 -1.85316700 -1.56546000

O -1.98423200 -1.94060000 -0.52429300

C -1.73279900 -2.58015700 -2.83522000

H -1.18196400 -3.52535200 -2.88567800

H -2.80192000 -2.79844900 -2.80965200

H -1.47921600 -1.99943800 -3.72405900

O -4.57389100 -1.54984400 0.21713300

H -3.70755200 -1.87105800 -0.12087800

H -4.82246900 -0.82982000 -0.39415900

O -3.98441800 0.30902600 1.95525600

H -4.56295500 0.30561500 2.72732000

H -4.21246400 -0.51525800 1.41790000

H -4.59300700 1.19162700 0.28682700

O -4.86610600 1.10990500 -0.64667200

H -5.75032100 1.49387500 -0.69082500

O 3.89212400 -0.33712300 -2.39355900

H 2.86308600 -1.66225500 -1.71639000

H 4.43567700 -0.31116800 -1.59168100

O 1.57469900 0.86194200 -1.58771900

H 1.00156500 0.62347000 -2.33531500

IntS7: -1520.426684 au

Pd 1.32399100 -0.10841700 -0.42698800

O 2.57890600 1.15405300 0.56290800

C 3.64184400 0.64648900 1.12329500

O 3.98105700 -0.53883900 1.12001100

C 4.51096000 1.69873600 1.80625600

H 3.90322300 2.48180400 2.26605900

H 5.14963800 1.22276700 2.55195400

H 5.14838400 2.17042800 1.05055200

O 1.35223300 -3.56884600 -0.18177900

H 1.34151900 -3.17241100 0.69790800

O 0.42997500 -0.40203100 1.50945600

C -0.60659100 -0.02549800 2.07120900

N -1.63665100 0.65823400 1.46589900

C -0.86916000 -0.45057200 3.49628400

C -1.49376700 1.65368100 0.61549800

H -3.18455700 -0.17773300 1.80278200

H -0.01585900 -1.00910400 3.87986900

H -1.05490000 0.42708600 4.12464100

H -1.76788000 -1.07514900 3.52845000

C -0.28248500 2.45111700 0.48073400

C -2.64680000 2.01955100 -0.19491900

C -0.24191300 3.49524400 -0.38113900

H 0.59460500 2.19943300 1.06568300

C -2.58591400 3.05180200 -1.06631100

H -3.53629000 1.40242700 -0.11930000

C -1.37974600 3.85412900 -1.21182600

H 0.67058900 4.07584100 -0.47956400

H -3.44187800 3.29500900 -1.68984200

C -1.32007500 4.88295900 -2.09254700

H -2.16849200 5.14490400 -2.71723100

H -0.41837300 5.47579300 -2.20928000

H 3.26570700 -1.46220000 -1.65474500

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H -2.20584500 -3.54977700 -2.10011600

O -3.78419500 -2.95967000 0.18615600

H -2.28979700 -2.46627300 -0.11513500

H -4.34631000 -2.28462500 -0.25860500

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Int12: -3288.90725 au

Pd -0.93628500 0.52897800 0.28599200

O -0.42419200 1.93329400 1.60221300

C -0.92311200 3.15000900 1.71258800

O -1.94447500 3.57136500 1.18358300


40

C -0.04782900 3.99422300 2.62562400

H -0.69084100 4.67698400 3.18591000

H 0.55165200 3.37472500 3.29189400

H 0.62773500 4.57410200 1.98422700

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S 2.03331300 0.10025700 -1.40897600

S 2.28703400 0.62589700 1.43753800

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C 4.02262300 -1.52674600 -2.39181200

C 2.29674500 -2.65173900 -1.09404500

C 4.62089800 -2.76055700 -2.65293100

H 4.44537600 -0.60390100 -2.77254200

C 2.90525000 -3.87788500 -1.36151400

H 1.41373900 -2.59142000 -0.46762200

C 4.06301800 -3.93378400 -2.14210400

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H 2.47883600 -4.78974000 -0.95311200

H 4.53373800 -4.89132400 -2.34572200

C 3.86237500 -0.24860700 1.34265800

C 3.95404100 -1.53299100 1.88399600

C 4.97863100 0.40538100 0.81885900

C 5.18733000 -2.18288000 1.87710300

H 3.07442000 -1.99679600 2.31628500

C 6.20807400 -0.25490700 0.82125500

H 4.87203200 1.40740400 0.42200900

C 6.31135400 -1.54578700 1.34404300

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C -3.65396200 -0.50423000 0.69214900

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H -1.18599400 -1.84714200 4.19202300

H -2.87866200 -1.33830500 4.44233700

H -2.54723200 -2.90237300 3.69073400

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C -3.55180000 1.68848900 -0.54222700

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H -5.69430300 -0.45042800 -2.03509700

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H -4.50778300 3.12551500 -2.48709600

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H -2.71676700 4.77889700 -0.35539100

O -0.87037900 1.77706100 -1.22850500


41

H -0.32257000 1.27525200 -1.87161300

Int13: -3288.8642 au

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O 2.93075200 2.33326000 -1.37691300

C 4.22694200 2.54928500 -1.29758800

O 5.00111800 1.92288900 -0.57558900

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H 5.52448400 4.19842800 -1.74103500

H 5.12075300 3.18343900 -3.13063800

H 3.90893600 4.32557600 -2.52051900

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S -3.91223900 -1.04162000 -1.21199800

C -3.65685600 1.97657300 0.67903000

C -4.47950200 2.68953400 -0.19509300

C -3.85244600 2.01604800 2.06193200

C -5.51919800 3.45578500 0.33383000

H -4.30634600 2.63653300 -1.26268800

C -4.89490500 2.78615300 2.57627400

H -3.18625800 1.46454400 2.71583600

C -5.72765300 3.50388500 1.71368400

H -6.16282900 4.01875200 -0.33539000

H -5.05221700 2.83072800 3.64998200

H -6.53672600 4.10526100 2.11855800

C -5.05946900 -1.98214700 -0.19347900

C -4.68183600 -3.23425500 0.29880600

C -6.31440600 -1.44072100 0.08192600

C -5.58021800 -3.94689500 1.09144600

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C -6.84056200 -3.41473300 1.37940200

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H -7.53793700 -3.97666500 1.99424800

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O -4.66236400 0.05478100 -1.84468100

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O 3.28763400 -0.41621600 -1.61631300

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C 4.24852800 -2.04484100 0.73076800

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H 5.43420900 -2.31070200 -2.75029300

H 3.87829600 -3.09628300 -3.02891300

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C 5.34318200 -0.60137100 2.35297600

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C 5.13111900 -1.58209900 3.40806000

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H 4.27642400 -3.55761900 3.81642900

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H -1.98664300 -2.95352000 -1.62252700

H -0.50543000 4.33495500 -2.25307900

O -1.24825500 4.33148200 -1.61461700

H -1.55719000 3.40541100 -1.58522300

H 1.15225300 -4.94408400 -2.19607600

O 0.32954200 -4.96029400 -2.73490200


42

H 0.54181200 -4.47660500 -3.54248300

O 1.41575500 4.47502600 -2.54497900

H 1.80169100 3.59450700 -2.38653600

H 1.45599700 4.86020200 -1.65315200

O 1.02209900 4.20134100 2.91028700

H 0.52508000 4.77911100 1.09568000

H 1.92599700 4.52134400 3.02592200

O 1.10416900 2.07596300 0.86288700

H 0.19815400 1.65414900 0.93641300

TSIntS3-Int6: -3312.918622 au

Pd 0.92950400 0.13843800 -0.35951100

F 1.13257200 1.49792300 0.97779400

O 0.65941100 1.42962500 -1.90843100

C 0.25248800 2.67893000 -1.83224300

O 0.08001400 3.36426100 -0.83205000

C -0.01343300 3.24034000 -3.22408600

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H 0.65410500 2.81068200 -3.97341900

H -1.04082100 2.96896300 -3.48284800

N -1.33855800 -0.08275400 -0.18366700

S -2.09572000 0.14009900 1.28516700

S -2.21409200 0.17300100 -1.63827500

C -2.62225100 -1.50660100 1.78993500

C -3.65658700 -1.58515400 2.72595000

C -1.99970900 -2.65339900 1.29725300

C -4.06359800 -2.83823000 3.18282400

H -4.14097000 -0.67990400 3.07497900

C -2.42006900 -3.90236800 1.75962100

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C -3.44587400 -3.99544500 2.70263300

H -4.86799300 -2.90960400 3.90873000

H -1.94830100 -4.80271900 1.37665000

H -3.76948400 -4.96970200 3.05744700

C -3.79608000 -0.67277400 -1.47920400

C -3.83385300 -2.04451600 -1.74272100

C -4.95457500 0.05893700 -1.20877800

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C -6.17611800 -0.61532400 -1.18791600

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H -0.66754200 2.42035200 2.07777400

O 1.10630300 -1.33512000 -1.79234500

C 2.30684000 -1.55701000 -2.10956900

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C 3.15186500 0.28039400 -0.73085100

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H 2.03941400 -2.57796700 -3.95366400

H 3.66134600 -2.81253500 -3.23295500

C 3.25982000 1.62982900 -1.27350600

C 3.70913900 0.07995400 0.59722500

C 3.52792400 2.68589300 -0.46301600

H 3.06980200 1.76070000 -2.33073800

C 3.97047400 1.14297000 1.40314100

H 3.87764500 -0.93488900 0.92973200

C 3.81559200 2.49488500 0.93430800

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C 3.94121400 3.60093100 1.81193400

H 4.48699800 3.42174600 2.73938600

H 4.16625500 4.56063300 1.34335900

H 2.72502400 3.80559700 2.28901400

O 1.02718100 -1.25398300 1.16944500

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O 2.50047500 -2.77870100 0.37960100

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43

H 5.43618900 -3.47512400 0.87987600

O 5.77859700 -2.17067100 -1.50888700

H 6.38165100 -2.51244700 -2.17996400

H 5.43205400 -2.96672700 -0.98950200

H -3.53466900 3.07291000 -0.85465400

O -4.16876700 3.35158600 -0.17510300

H -3.97986400 2.71648400 0.53379500

H 6.45307500 -1.67747500 0.27816300

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H 1.51466200 5.08157500 2.91832400

TSInt7-Int8: -1544.446426 au

Pd 0.92315700 -0.50560700 -0.04287800

F 1.65316000 0.44610000 -1.59462600

O 2.29227000 0.38070800 1.18148400

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H -0.98444200 -1.35141800 4.09914300

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TSIntS3-Int9: -3312.909209 au

Pd 0.83645500 0.31753700 -0.37173300

F 0.91254200 1.62621100 1.01565600

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44

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S -2.27487500 0.29364500 -1.54843500

C -1.82967300 -1.93080200 1.87941300

C -1.98047100 -2.20229700 3.24237600

C -1.71186200 -2.95813100 0.94465900

C -2.02183700 -3.52905700 3.66987600

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C -1.75289200 -4.28303700 1.38549700

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C -1.91215500 -4.56960500 2.74336800

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H -1.66273200 -5.09005700 0.66429200

H -1.94997200 -5.60172600 3.07969100

C -3.75816600 -0.72554700 -1.50167200

C -3.67761800 -2.01128800 -2.04474400

C -4.96651800 -0.16759000 -1.08080000

C -4.84142500 -2.77279000 -2.14020300

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C -6.06074300 -2.23870800 -1.71418500

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O 0.50900500 1.52633600 -1.95536500

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45

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46

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Pd -0.88521000 0.53466400 0.28059300

O -0.34414300 1.94092400 1.59778400

C -0.84983000 3.14997200 1.73647000

O -1.88312300 3.57156500 1.22898000

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H 0.61388500 3.36412000 3.32530400

H 0.72192000 4.55329400 2.01160000

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H 4.33654500 -5.01254100 -2.32239500

C 3.83995100 -0.32012100 1.30528800


47

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C 5.09680100 -2.30907000 1.79855300

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H 7.18909600 -2.23157400 1.28891900

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TSInt12-Int13: -3288.864200 au

Pd -0.83537000 0.43168500 0.21725900

O -0.48299100 1.81307800 1.60872000

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O -1.97061600 1.17276600 3.20534400

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C 6.47375200 0.54976900 -1.29950300


48

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H 5.30963000 -1.66248500 -3.61522400

H 7.43817200 -0.84153100 -2.63291000

C 2.89295100 -2.00375800 1.21280900

C 1.86704500 -2.95213100 1.23252000

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C 3.49185300 -4.66667700 0.69939600

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Pd -2.25534700 0.75680400 0.70643000

F -0.58079100 1.34468000 1.75105300

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49

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52

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53

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C 2.92338100 0.93225200 -0.62251100

H 4.16884400 -0.58710800 -1.39941500

H 2.17173200 -3.07293000 -2.51248300

H 2.53182800 -1.95394300 -3.83785100

H 3.80977600 -2.36534100 -2.65535500

C 2.64935000 2.21146500 -1.19425900


54

C 3.36524100 0.88563800 0.73193100

C 2.63640100 3.34284900 -0.40241800

H 2.42991700 2.26333400 -2.25300200

C 3.34375400 2.02595000 1.50609400

H 3.71514400 -0.05634000 1.13367100

C 2.94747000 3.27290800 0.97013200

H 2.36733500 4.29924500 -0.83730000

H 3.63906000 1.97011300 2.54919000

C 2.86961800 4.48921400 1.83246000

H 3.52973000 4.41187200 2.70102000

H 3.12233100 5.39337700 1.26945500

H 1.83722300 4.61919700 2.21334800

O 0.89622000 -0.83588300 1.30321600

C 1.75735200 -1.79958300 1.36470000

O 2.52506100 -2.16040700 0.45617300

C 1.78188700 -2.50226900 2.71414100

H 2.81748700 -2.74101100 2.96903500

H 1.32010100 -1.89511000 3.49189600

H 1.22679100 -3.44108100 2.62526300

H -5.37121700 2.43671400 0.32981900

O -5.89238300 1.61441000 0.43791300

H -5.28279600 1.04395500 0.92576900

O -4.41616500 3.98714700 0.80348300

H -3.48201900 3.79102100 1.03449300

H -4.84891600 4.10426300 1.65797900

O -0.02552800 5.09208000 3.03348000

H -0.66215800 4.46973800 2.61511000

H -0.26644400 5.94434300 2.65004800

O 5.60971200 -1.42263600 -1.11858700

H 4.22955900 -2.37729000 0.57190500

O 5.16865000 -2.43279800 0.87650400

C 6.04337300 -1.96044900 -0.01769900

O 7.26435300 -2.05881900 0.25276900

Na 7.74223000 -1.14244700 -1.65341000

TSInt3’-Int9’: -3511.0384893 a.u.

Pd 0.59710900 0.36106900 -0.30868200

F 0.51226100 1.74516400 1.01460500

O 0.20220400 1.57057400 -1.90313000

C -0.31829700 2.77406300 -1.91349400

O -0.50440200 3.53684600 -0.97039100

C -0.70814100 3.17634900 -3.33134400

H -0.71093200 4.26493600 -3.40947500

H -0.05123000 2.72777800 -4.07854100

H -1.72199500 2.80026000 -3.49798300

N -1.60677100 -0.27583000 -0.18315300

S -2.39185200 -0.14284200 1.28654800

S -2.49042600 -0.07454900 -1.64524300

C -2.18521500 -1.74690400 2.07798500

C -2.09194000 -1.76455500 3.47127800

C -2.24859900 -2.92820000 1.33994900

C -2.06457800 -2.99245000 4.13364200

H -2.03439700 -0.82983300 4.01698500

C -2.21749800 -4.15021000 2.01357700

H -2.31746500 -2.89371600 0.25982000

C -2.12938400 -4.18384900 3.40783700

H -1.99249100 -3.01622000 5.21693100

H -2.26657900 -5.07550500 1.44716600

H -2.11042000 -5.13762100 3.92722600

C -3.83807400 -1.27630100 -1.68421800

C -3.54451600 -2.55484700 -2.16806800

C -5.14165200 -0.89242900 -1.36674500

C -4.57980800 -3.47953500 -2.30551000

H -2.52784500 -2.80161100 -2.45419600

C -6.16717200 -1.82636000 -1.52012800

H -5.34552500 0.10566500 -0.99767300

C -5.88919000 -3.11544600 -1.98025900

H -4.36587800 -4.47614100 -2.68046600

H -7.18613900 -1.54159900 -1.27643400

H -6.69499100 -3.83512300 -2.09380800

O -1.56328100 -0.49105800 -2.69726800

O -3.08716500 1.27245900 -1.71090100

O -3.84327000 0.03268500 1.06176800

O -1.74020400 0.83069200 2.17932400

O -1.36992800 3.53023500 1.57359100

H -1.05089600 3.53267200 0.63588100

H -1.44912300 2.57494400 1.79350200

O 1.04901300 -1.06568000 -1.72687400

C 2.29041500 -1.15913000 -1.93270300

N 3.18184700 -0.28497000 -1.45292100

C 2.79167800 -2.28437700 -2.79212500

C 2.79872000 0.79832100 -0.57046200

H 4.14935100 -0.66039400 -1.32509400


55

H 2.22514200 -3.18463900 -2.55154700

H 2.61306100 -2.03624700 -3.84334900

H 3.85741900 -2.45267300 -2.62811100

C 2.72588100 2.12657100 -1.16750600

C 3.30115300 0.74124200 0.79329200

C 2.78566800 3.24399500 -0.39640300

H 2.57440300 2.18481400 -2.23744200

C 3.35577400 1.86288300 1.55861400

H 3.59678400 -0.22232600 1.18573300

C 3.02701200 3.15639900 1.01779800

H 2.65216100 4.22475200 -0.84065300

H 3.66174200 1.79962100 2.59813200

C 2.94350300 4.30104400 1.85083200

H 3.47393600 4.24247700 2.80265100

H 3.03811300 5.26603400 1.34994400

H 1.69735800 4.32513800 2.28450800

O 0.84568200 -0.97232600 1.25323400

C 1.66554200 -1.96957800 1.33213400

O 2.53264500 -2.27442000 0.49401500

C 1.48685500 -2.79380900 2.59773100

H 2.42336800 -3.30212700 2.83493400

H 1.15941800 -2.17016600 3.43021500

H 0.71176700 -3.54516500 2.41723200

H -4.57235000 2.36667500 -0.76036200

O -5.19674200 2.34692000 -0.01932000

H -4.76440000 1.71048000 0.57468600

O -4.11398000 4.78878800 1.23731000

H -3.24652800 4.39475000 1.41480600

H -4.61244900 4.05503900 0.83913100

O 0.53232400 4.45347700 2.88462700

H -0.28255800 4.03385700 2.33797900

H 0.33532400 5.39708100 2.97305800

O 5.60245000 -1.46960000 -1.05250800

H 4.23848100 -2.48115700 0.61874900

O 5.17919100 -2.53898000 0.91567200

C 6.04475900 -2.03387800 0.03202700

O 7.26828700 -2.12787200 0.29417000

Na 7.72817600 -1.16477000 -1.59250000

Int10’: -1742.3183788 a.u.

Pd -1.32089000 -0.42453600 -0.11774500

F -2.11843900 0.37416400 1.48018400

O -2.31137700 0.90283900 -1.33290400

C -3.59478800 0.84563100 -1.55706600

O -4.38106500 -0.03737900 -1.20384300

C -4.08927400 2.05055300 -2.34980800

H -5.14196700 1.91824700 -2.60123700

H -3.96357100 2.95742000 -1.75024100

H -3.49775500 2.17163100 -3.26146400

O -2.98520000 -2.04209500 -0.19112600

H -3.65543100 -1.43709600 -0.59818000

O -0.40235200 -1.13201900 -1.79396700

C 0.76122300 -0.64901500 -1.92018900

N 1.20171400 0.37399100 -1.19099000

C 1.66963500 -1.23486100 -2.96255800

C 0.42253200 0.97916100 -0.11533400

H 2.24010900 0.44024700 -1.09274400

H 1.58813000 -2.32178900 -2.91692600

H 1.33932800 -0.90593500 -3.95307100

H 2.70323500 -0.92827600 -2.79527000

C -0.16112800 2.28266800 -0.42982300

C 1.01598600 0.85002700 1.21384000

C -0.39747500 3.19692500 0.53779000

H -0.44716300 2.46624800 -1.45686500

C 0.77300000 1.76401500 2.18103400

H 1.63436700 -0.01667200 1.40409300

C 0.00190600 2.96853500 1.91802100

H -0.87708900 4.14071900 0.29295200

H 1.17998900 1.62228400 3.17823900

C -0.28504400 3.85855600 2.90083800

H 0.02236100 3.68630600 3.92738200

H -0.84877200 4.76390200 2.69882500

H -3.01942100 -0.81249100 2.26352400

O -0.45607500 -1.80160200 1.13843400

C 0.67080300 -2.41554300 1.00049500

O 1.56246800 -2.13987900 0.17608200

C 0.84607300 -3.57710300 1.96763300

H 0.55639600 -4.49799900 1.45002300

H 1.89745800 -3.66178800 2.25118100

H 0.21248400 -3.46280600 2.84770900

O 4.07969000 -1.33146500 0.68247900

H 3.18842300 -1.60213500 0.35137600

O 3.90882600 0.29225500 -0.90834300


56

O -3.64051500 -1.56141400 2.41957000

H -3.23915300 -2.09062000 0.76381100

H -4.51363500 -1.15865700 2.32723000

C 4.59337700 -0.28402100 0.03473600

O 5.73849800 0.10671500 0.37221300

Na 5.61749500 1.67379200 -1.11684000

TSInt10’-Int11’: -1742.304 0958 a.u.

Pd 1.28209300 -0.48822300 0.02665400

F 2.14834300 0.23001800 -1.56901700

O 2.41997100 0.73514000 1.20898700

C 3.67198700 0.47983500 1.44736200

O 4.30774800 -0.52835500 1.11803900

C 4.36633300 1.61297500 2.19752500

H 5.25628300 1.23057600 2.69949200

H 4.67268100 2.37724400 1.47481700

H 3.69249600 2.08117600 2.91853000

O 2.73369400 -2.57726200 0.13557500

H 3.32591900 -2.09148100 0.74153200

O 0.28834800 -1.03779000 1.73421700

C -0.82892000 -0.45833500 1.92466600

N -1.33889700 0.50354500 1.16824300

C -1.66239800 -0.99628000 3.06154800

C -0.59180300 1.18964600 0.21590000

H -2.81078800 0.29652900 0.83575100

H -1.89705000 -2.04453000 2.85569500

H -1.07498300 -0.96509000 3.98305300

H -2.58536900 -0.42987800 3.19287600

C 0.25029300 2.29502600 0.63656800

C -1.08135000 1.21400600 -1.15090700

C 0.67273400 3.23117700 -0.24670700

H 0.55241800 2.32658800 1.67504900

C -0.63935500 2.13723800 -2.03909200

H -1.78339400 0.44385100 -1.44399700

C 0.28629100 3.18476500 -1.64555000

H 1.32129700 4.03867800 0.08065200

H -0.97533100 2.11008200 -3.07180300

C 0.75299500 4.08807500 -2.54651800

H 0.46908600 4.04226400 -3.59301500

H 1.44365600 4.87298100 -2.25517100

H 3.50051900 -0.74572900 -1.90654900

O 0.25065900 -1.74046600 -1.29836300

C -0.92773600 -2.18046600 -1.24023100

O -1.75445100 -1.88036600 -0.31857900

C -1.35647800 -3.13687300 -2.33588700

H -1.39132800 -4.14862200 -1.91825200

H -2.36462900 -2.88688900 -2.67909500

H -0.65209900 -3.11919700 -3.16711300

O -4.08365300 -1.44130400 -0.66643600

H -2.99960800 -1.69448300 -0.49972700

O -3.86471200 0.37778500 0.72889600

O 4.25907200 -1.36432100 -1.81680900

H 3.19629600 -2.42530400 -0.72018800

H 4.69607600 -1.02822700 -1.01902600

C -4.61353700 -0.43713600 -0.07335700

O -5.81585400 -0.12366400 -0.17421300

Na -5.65928700 1.62960400 1.09922300

Int11’: - 1742.3969628 a.u.

Pd 0.50776000 0.86373000 0.31540600

F 1.07963900 1.61698800 2.04295000

O 2.12051600 1.68828500 -0.58753400

C 1.95454200 2.85441400 -1.14931300

O 0.89672700 3.48486200 -1.23468600

C 3.24818500 3.43483600 -1.70649500

H 3.02208100 4.24681600 -2.39865900

H 3.84522800 3.82908800 -0.87729700

H 3.84279100 2.66441900 -2.20362600

O -1.67773400 3.21432700 -0.20544800

H -0.80941400 3.33565100 -0.64786600

O -0.27702700 0.21994500 -1.52536700

C -0.23949000 -0.93590400 -2.03759700

N 0.28874500 -2.02112500 -1.46135700

C -1.00709600 -1.14776000 -3.31760700

C 1.43239400 -2.22136800 -0.86430400

H -5.73244800 -2.75885200 -0.75082100

H -0.70238800 -2.06780700 -3.81812100

H -2.07244500 -1.21673700 -3.06580400

H -0.87075200 -0.28548200 -3.97383700

C 2.60312400 -1.36911600 -1.02782200

C 1.56410300 -3.41273600 -0.03593200

C 3.76455600 -1.67461100 -0.40539500

H 2.51185400 -0.45988400 -1.61001900


57

C 2.73047200 -3.70968100 0.57867900

H 0.68531800 -4.04040300 0.06504800

C 3.90316500 -2.85739600 0.43232300

H 4.62326500 -1.01737300 -0.50751700

H 2.81629600 -4.59621000 1.20082400

C 5.06989800 -3.14859500 1.05659200

H 5.17226400 -4.02698000 1.68622500

H 5.94182400 -2.51046200 0.95306600

H -0.06468400 2.77083100 2.33490800

O -1.22519800 -0.01341100 1.04792200

C -1.50204700 -0.64225500 2.14324900

O -2.61737500 -1.18359400 2.30709800

C -0.45266500 -0.74923600 3.22390400

H -0.93181500 -0.93241200 4.18636100

H 0.19189500 -1.60628000 2.99222800

H 0.17185300 0.14534200 3.23807600

O -4.30574000 -1.91718400 0.63518400

H -3.56381500 -1.48577800 1.24407500

O -5.36394300 -2.04904100 -1.29832100

O -0.78171000 3.45112700 2.37674800

H -1.46250700 3.36540800 0.74732200

H -0.31470700 4.29395000 2.43074100

C -4.43907100 -1.40855100 -0.55927800

O -3.83479100 -0.45690100 -1.04787600

Na -2.42225700 1.14881600 -0.51080000


Investigation on Mechanism of Water-Assisted Palladium ... file2 SI. Indirect oxidative addition...

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Transcript of Investigation on Mechanism of Water-Assisted Palladium ... file2 SI. Indirect oxidative addition...