SupportingInformationforMagneticcirculardichroismanddensityfunctionaltheorystudiesofelectronicstructureandbondingincobalt(II)-N-

heterocycliccarbenecomplexes

TheresaE.Iannuzzi,aYafeiGao,bTessaM.Baker,aLiangDengbandMichaelL.Neidig*a

aDepartmentofChemistry,UniversityofRochester,Rochester,NewYork14627,USAbStateKeyLaboratoryofOrganometallicChemistry,ShanghaiInstituteofOrganicChemistry,UniversityofChineseAcademyof

Sciences,ChineseAcademyofSciences,345LinglingRoad,Shanghai,200032,P.R.China

TableofContents

1 SupplementaryData...................................................................................................................................................21.1 MCD............................................................................................................................................................21.2 1HNMRspectrumof(ICy)2CoCl2.................................................................................................................31.3 Crystallographicandstructurerefinementdatafor(ICy)2CoCl2.................................................................41.4 Buriedvolume.............................................................................................................................................5

2 DFTstudies.................................................................................................................................................................62.1 MOEnergyLevelDiagrams.........................................................................................................................62.2 Experimentalandcalculatedstructuralparametersofcobaltcomplexes.................................................82.3 AdditionalMBOandCDAforL2CoCl2complexes........................................................................................102.4 OptimizedGeometryCoordinates..............................................................................................................11

Electronic Supplementary Material (ESI) for Dalton Transactions.This journal is © The Royal Society of Chemistry 2017

2

1. SupplementaryData1.1 MCD

FigureS15K,7TMCDspectraofdistortedtetrahedralL2CoCl2complexes.Spectrawereineither1:1THF2-MeTHForpure2-MeTHF.Individualtransitionfitsareshownwithdashedlines.

3

1.2 1HNMRSpectrum

FigureS21HNMRspectrumof(ICy)2CoCl2ind8-THFrecordedat23oC

4

1.3 Crystallographicandstructurerefinementdatafor(ICy)2CoCl2

TableS1Crystallographicandstructurerefinementdatafor(ICy)2CoCl2

Compound(ICy)2CoCl2

formula C30H48Cl2CoN4

crystalsize(mm) 0.39 x 0.35 x 0.32

fw 594.55

crystalsystem Trigonal

spacegroup R-3

a,Å 28.0964(16)

b,Å 28.0964(16)

c,Å 24.9467(14)

α,deg 90

β,deg 90

γ,deg 120

V,Å3 17055(2)

Z 18

Dcalcd,Mg/m3 1.042

radiation(λ),Å MoKα(0.71073)

2θrange,deg 2.900to55.036

μ,mm-1 0.614

F(000) 5706

no.ofparamsreflns 8717

no.ofparamsreflnd 370

goodnessoffit 1.060

R1 0.0574

wR2 0.1142

5

1.4 BuriedVolumeTableS2CalculatedburiedvolumeofL2CoCl2andL2CoClcrystallographicstructures

%Vburiedvolume

Co(II)

(IMes)2CoCl2 64.2

(ICy)2CoCl2 52.6

(SIMes)2CoCl2 -

(dppp)CoCl2 50.4

(teeda)CoCl2 49.6

(tmpn)CoCl2 49.3

Co(I)

(IMes)2CoCl 68.7

(SIMes)2CoCl 73

6

2. DFTStudies2.1 MOEnergyLevelDiagrams

FigureS3Calculatedmolecularorbitalenergydiagramof(ICy)2CoCl2

7

FigureS4Calculatedmolecularorbitalenergydiagramof(dppp)CoCl2

8

2.2 ExperimentalandstructuralparametersofCo(II)complexesTableS3Comparisonofexperimentalandcalculated(gasphase)structuralparametersof(IMes)2CoCl2

Method BasisSet GD3BJ? Co-L1(Å)

Co-L2(Å)

Co-Cl1(Å)

Co-Cl2(Å)

L1-Co-L2(°)

Cl1-Co-Cl2(°)

crystalbondlengthsandangles 2.088 2.067 2.268 2.272 125.1 103.3 PBE0 TZVP no 2.125 2.127 2.282 2.281 130.4 107.2 yes 2.095 2.094 2.274 2.276 128.5 104.9 PBE0 Def2TZVP1 no 2.123 2.125 2.272 2.271 130.6 107.5 yes 2.093 2.091 2.264 2.266 128.8 105.1 PBE TZVP no 2.057 2.058 2.267 2.267 131.0 103.7 yes 2.028 2.027 2.258 2.258 129.8 102.6 PBE Def2TZVP no 2.054 2.057 2.252 2.253 131.1 104.0 yes 2.025 2.024 2.243 2.243 130.0 103.0 BP862 TZVP no 2.059 2.060 2.268 2.268 131.7 104.7 yes 2.008 2.008 2.253 2.254 129.3 102.0

TableS4Comparisonofexperimentalandcalculated(THFsolventmodel)structuralparametersof(IMes)2CoCl2

Method BasisSet GD3BJ? Co-L1(Å)

Co-L2(Å)

Co-Cl1(Å)

Co-Cl2(Å)

L1-Co-L2(°)

Cl1-Co-Cl2(°)

crystalbondlengthsandangles 2.088 2.067 2.268 2.272 125.1 103.3

PBE0 TZVP yes 2.099 2.100 2.312 2.316 128.8 100.1

PBE TZVP no 2.067 2.071 2.298 2.306 130.5 100.4 yes 2.036 2.036 2.289 2.290 129.8 99.7

PBE Def2TZVP no 2.065 2.069 2.281 2.289 130.6 100.7 yes 2.034 2.033 2.273 2.274 130.1 100.3

B3LYP TZVP no 2.156 2.163 2.343 2.347 130.8 101.4 yes 2.099 2.102 2.324 2.334 128.8 99.8

BP86 TZVP no 2.068 2.073 2.300 2.307 130.5 100.6 yes 2.015 2.016 2.280 2.286 129.5 99.7

M063 TZVP no 2.083 2.084 2.300 2.302 128.3 103.8 yes 2.080 2.080 2.303 2.298 127.0 101.6

1. (a)F.WeigendandR.Ahlrichs,Phys.Chem.Chem.Phys.,2005,7,3297-2305.(b)F.Weigend,Phys.Chem.Chem.Phys.,2006,8,1057-1065.2. (a)A.D.Becke,Phys.Rev.A,1988,38,3098-3100.(b)J.P.Perdew.Phys.Rev.B,1986,33,8822-8824.3. Y.ZhaoandD.G.Truhlar,Theor.Chem.Acc.,2008,120,215-241.

9

TableS5Comparisonofexperimentalandcalculatedstructuralparametersoffour-coordinateL2CoCl2usingPBE0/TZVPwithGD3BJdispersioncorrectionsingas-phase

Co-L1(Å) Co-L2(Å) Co-Cl1(Å) Co-Cl2(Å) L1-Co-L2(°) Complex Exp. Calc. Exp. Calc. Exp. Calc. Exp. Calc. Exp. Calc.

(IMes)2CoCl2 2.088 2.095 2.067 2.094 2.268 2.274 2.272 2.276 125.1 128.5

(sIMes)2CoCl2 - 2.096 - 2.100 - 2.268 - 2.277 - 130.1

(ICy)2CoCl2 2.053 2.070 2.050 2.071 2.260 2.278 2.269 2.282 109.8 107.6

(dppp)CoCl2 2.352 2.370 2.329 2.370 2.234 2.251 2.216 2.218 95.8 93.7

(tmpn)CoCl2 2.064 2.089 2.063 2.090 2.228 2.226 2.249 2.252 103.6 101.3

(teeda)CoCl2 2.090 2.109 2.096 2.140 2.236 2.242 2.236 2.221 88.8 87.4

TableS6Comparisonofexperimentalandcalculatedstructuralparametersofthree-coordinateL2CoClcomplexesusingPBE0/TZVPwithGD3BJdispersioncorrectionsingas-phase

Co-L1(Å) Co-L2(Å) Co-Cl(Å) L1-Co-L2(°)

L1-Co-Cl(°)

Complex Exp. Calc. Exp. Calc. Exp. Calc. Exp. Calc.

Exp. Calc.

(IMes)2CoCl 1.957 1.993 1.953 2.002 2.244 2.265 129.6 138.8

114.9 110.7

(sIMes)2CoCl 1.913 1.977 1.964 1.977 2.303 2.280 152.5 126.8

96.0 116.6

10

2.3 AdditionalMBOandCDAforL2CoCl2complexesTableS7MayerbondorderandchargedecompositionanalysesfordistortedtetrahedralNHC,phosphineanddiamineL2CoCl2complexesoptimizedusingPBEPBE/TZVP Mayerbondorder Chargedecompositionanalysis(α+β)

Donation: Backdonation: Netchargedonation

toCo-Cl2Complex Co-L Co-Cl (L2-->Co-Cl2) (Co-Cl2-->L2)

(ICy)2CoCl2 0.833 0.659 1.040e- 0.321e- 0.719e-

0.822 0.661

(IMes)2CoCl2 0.845 0.654 1.023e- 0.367e- 0.656e-

0.844 0.645

(SIMes)2CoCl2 0.848 0.651 1.016e- 0.387e- 0.629e-

0.843 0.650

(dppp)CoCl2 0.808 0.742 0.844e- 0.299e- 0.545e-

0.807 0.761

(teeda)CoCl2 0.422 0.722 0.425e- 0.167e- 0.258e-

0.418 0.720

(tmpn)CoCl2 0.460 0.728 0.530e- 0.173e- 0.357e-

0.460 0.706

11

2.4 OptimizedGeometryCoordinatesTableS8(IMes)2CoCl2optimizedwithuPBE0/TZVP(gas-phase)275.8097420005.5962730004.072357000174.1786820005.0061340005.543114000177.5028600004.1239780004.45576400076.2215500005.0997310000.98512300074.4862120004.1301530001.74291400077.1494180007.8095030005.71030600075.3166140008.5753590004.94904000065.4342580005.0321810002.09024800065.7722170004.261186000-0.01697300016.2727570004.193505000-0.96779400064.6745370003.6462120000.46476900014.0108870002.9181390000.03077200063.3706420003.7387360002.55007400063.4452200002.5533970003.27537900064.6985620001.7376080003.30193100015.0422070001.4764740002.29751100014.5410590000.8144990003.86005700015.5064650002.2971590003.78511600062.3355390002.1951050004.02904700012.3780650001.2831290004.61641300061.1962060002.9886080004.08106800061.1668550004.1628080003.33859000010.2856880004.7963350003.37397600062.2480630004.5606840002.56426900062.2273090005.8552320001.81391100011.2225880006.2788400001.80825600012.5579430005.7348700000.77907900012.8913170006.5833250002.28759100060.0450150002.6117350004.9634280001-0.0731020001.5280430005.0254110001-0.8924980003.0395380004.60288000010.2099290002.9830130005.97973000067.2884260006.0252690000.76337900068.6138460005.6145800000.90519600068.9648710004.2226430001.31656400018.6038750004.0168940002.329100000110.0455730004.0797040001.29299600018.5071740003.4848720000.65205600069.6056340006.5522230000.632235000110.6433820006.2569200000.75236400069.3093110007.8411380000.20707400067.9756680008.1867870000.01677100017.7267720009.176285000-0.35462400066.9490260007.2869170000.27341000065.5201580007.636235000-0.00695000015.0881580006.950117000-0.74070200015.4420510008.647972000-0.40458800014.9020070007.5712560000.890411000610.3996000008.843158000-0.022358000110.1315110009.552303000-0.807921000111.3354150008.356717000-0.303174000110.5894060009.4199740000.88877300066.1560430007.5130920004.84000700068.3241580007.0240970005.937254000

12

68.3564800006.1567810007.02491800069.5243180005.4341770007.23064700019.5676260004.7398440008.063859000610.6165040005.5480530006.379638000610.5379960006.4270260005.305727000111.3833380006.5239320004.63102100069.3959390007.1780780005.06366300069.3016420008.0887220003.87945000018.6136160007.6804940003.134255000110.2760360008.2017490003.40319900018.9338750009.0805080004.154998000611.8356680004.7010740006.585951000112.7282940005.1782030006.176439000111.7161900003.7357260006.084192000112.0083290004.5006450007.64522100067.1542420005.9556870007.89100300017.3997740005.3274260008.74753700016.3568750005.4649330007.32314700016.7506840006.9011530008.26226600066.9385200009.0162730006.34559600017.6320640009.4027700007.07260700065.7789500009.5032610005.86207400015.24296000010.4139320006.06824300064.1759880008.8309880004.12647200064.4031090009.4275660002.88564900065.7919190009.7900710002.46134800015.78357200010.2758710001.48597800016.4392560008.9134330002.40250600016.25139200010.4763890003.17807000063.3034810009.7122310002.08608100013.46396900010.1686350001.11401600062.0067710009.4447970002.51240300061.8228900008.9118750003.78206700010.8150420008.7291490004.14182100062.8913280008.6072830004.62054400062.6600980008.0789920005.99836300013.0822810007.0744860006.09939400011.5922630008.0336470006.21404300013.1342590008.7131290006.75236600060.8365600009.7096410001.61459000011.02047800010.5639260000.9601020001-0.0701920009.9061740002.18938300010.6387460008.8436190000.974521000Energy=-4149.026257A.U.TableS9(SIMes)2CoCl2optimizedwithuPBE0/TZVP(gas-phase)278.1927980004.7772750005.9377580001710.4501160004.9915640005.882690000177.6051850004.3490930003.78001700076.1678970002.5218820006.64978900078.2257350001.8774410006.71005500077.5339030007.7205400005.81552300078.3330300007.2827770007.76957800067.4382300002.9497690006.63341800069.6454000001.8729850006.825930000

13

610.4171520001.5428920005.71237200069.7860370001.3171650004.37524200019.0403340000.5171870004.397779000110.5415240001.0488600003.63611300019.2764230002.2241050004.035462000611.7961720001.5038710005.866935000112.4111780001.2665860005.004177000612.4070970001.7962210007.080150000611.6044850002.1184750008.166972000112.0658710002.3554630009.121241000610.2207400002.1624590008.06155700069.3788210002.5711620009.22899100019.9657830002.56255200010.14791800018.5155820001.9155650009.36678400018.9994310003.5873390009.090636000613.9011230001.8160450007.197337000114.3625800001.0634800006.554630000114.2242600001.6350270008.224458000114.2931730002.7918760006.89377200064.9962590003.3128930006.79663700064.1446280003.5372160005.71095900064.4496550003.0044050004.34823000015.4969950003.1630390004.08411900013.8321540003.5005230003.59843700014.2340240001.9319290004.29361200062.9745270004.2555090005.93861600012.3162550004.4508370005.09725600062.6269710004.7260950007.19793800063.4713430004.4398680008.26476000013.2010090004.7697190009.26358800064.6477700003.7227290008.08797900065.5080620003.3578230009.25815200015.6162920002.2726130009.34304000015.0700690003.72218000010.18777300016.5140640003.7705540009.17052200061.3888010005.5462360007.39734100010.9817460005.4175420008.40218000010.6137000005.2799840006.67633800011.6064490006.6114840007.26649400067.8696130006.7300310006.64048300066.8986130007.5858490004.54850000067.6656310007.6738110003.38813700067.0092790007.5786640002.16864300017.5950020007.6247560001.25573700065.6359320007.3837270002.08841200064.9046300007.3057220003.26771400013.8298620007.1553570003.22182100065.5169430007.4080710004.50984900064.7212080007.2891410005.77238900014.9421460006.3503530006.28637800013.6528290007.3005310005.55554900014.9354890008.1013380006.47199400064.9663130007.2101700000.75872600013.9100530007.4828750000.80405500015.0259620006.1658700000.43623100015.4448680007.817995000-0.01187200069.1555180007.7807380003.45772200019.5780900007.9114960002.461086000

14

19.5810540006.8717700003.89402600019.4832060008.6198770004.07754400068.6370530006.6089330008.98263200067.5704020006.2511770009.81468700066.1632280006.5804760009.42382300015.4648450006.27863200010.20450000015.8695380006.0882610008.49608300016.0419760007.6557680009.26390200067.8497860005.62903700011.02404500017.0261640005.33962200011.67020200069.1578240005.38900000011.433035000610.1930850005.81421700010.612050000111.2206200005.65842200010.92690200069.9619100006.4415770009.390715000611.1080300006.9567830008.580393000110.9152480006.8579780007.512658000112.0170820006.3973100008.803957000111.3008830008.0088040008.81923400069.4386510004.66920300012.71698000018.6991660004.91443600013.482186000110.4282660004.91765000013.10418800019.4060520003.58491300012.56775700067.7185200009.0576600006.38832800018.3416070009.6686410005.73343700016.7487250009.5528100006.49380100068.3814350008.7494540007.72633600017.8458190009.1717120008.57961400019.4187950009.0893870007.76948300067.4917050000.6183520006.87215200017.825577000-0.1171670006.13962100017.6760600000.2124040007.87202600066.0487830001.0579490006.66252800015.3787820000.7372830007.46274400015.6403740000.7105020005.710244000Energy=-4151.380758 A.U.TableS10(ICy)2CoCl2optimizedwithuPBE0/TZVP(gas-phase)279.3684230000.70606500010.969822000177.7626290002.31675300010.8494470001711.1824670001.11632000012.29192000077.500630000-1.39209900012.36240000079.381072000-2.21473000011.77558300079.028877000-0.0669280008.050484000711.0316200000.6227580008.31719600068.650453000-1.08033500011.72899400069.8882490000.3802030008.99147900067.519406000-2.69219200012.81624400016.700817000-3.13518100013.35574900068.709530000-3.21531100012.43997100019.121225000-4.19867000012.58903200066.438141000-0.41521800012.59420000016.5852450000.34972900011.82690900066.5982250000.26374400013.94724200017.5994990000.69761000014.00981400016.509870000-0.48514100014.745135000

15

65.5364070001.34285800014.11174700015.6336260001.81282300015.09411500015.7211570002.12481200013.36675500064.1332510000.77919900013.92653500013.9155870000.06827500014.73423300013.3907120001.57850000014.00446300063.9970010000.06769100012.58588200014.1131390000.79774300011.77618900012.998911000-0.36684800012.47974000065.053837000-1.01932200012.42909700014.884127000-1.79319500013.18810300014.970144000-1.50244600011.450767000610.708525000-2.32598300011.184429000110.896689000-1.34324300010.745513000610.742718000-3.36082000010.07029900019.959726000-3.1360380009.340791000110.528256000-4.35530300010.480616000612.112486000-3.3636320009.404833000112.147475000-4.1268790008.622432000112.261852000-2.3982440008.906337000613.224007000-3.58683000010.422265000114.200086000-3.5378660009.930623000113.133346000-4.59903600010.836337000613.153096000-2.57155800011.556729000113.931543000-2.77044000012.297988000113.346878000-1.56553100011.165102000611.785239000-2.57024500012.227934000111.611148000-3.53328600012.724509000111.727312000-1.78215700012.98199600069.616149000-0.0867800006.80594000019.098819000-0.4080360005.918418000610.8844960000.3539980006.974828000111.6780750000.4872960006.26073000067.645640000-0.4184420008.34620600017.580936000-0.3797570009.43684300067.306526000-1.8321050007.89981500018.026949000-2.5361600008.32566800017.386664000-1.9073970006.80849000065.889189000-2.1849150008.33245500015.634133000-3.1922280007.99166600015.853315000-2.2076730009.42840400064.877895000-1.1705340007.81299700013.875955000-1.4192360008.17503900014.838735000-1.2320300006.71805800065.2518830000.2481080008.22242100015.1880110000.3485600009.31272500014.5428580000.9675430007.80453400066.6677950000.6039520007.78878700016.7336360000.6159170006.69333300016.9444200001.5932900008.159225000612.2062600001.2157800008.954439000112.1238400000.94409800010.010210000614.6621100002.7805080009.132146000115.4885430003.1851710009.723376000114.8265090003.1075430008.097242000612.1602570002.7352880008.869342000112.1935230003.0418560007.815569000111.2120770003.0855720009.285679000

16

613.3338900003.3328760009.633247000113.3157470004.4228380009.549490000113.2118640003.09415300010.695606000614.6802560001.2574470009.183921000115.6235340000.8696790008.788798000114.6150350000.93171400010.228680000613.5103420000.6628850008.406913000113.6187350000.9216770007.346288000113.514483000-0.4293160008.476524000Energy=-3692.186652 A.U.TableS11(dppp)CoCl2optimizedwithuPBE0/TZVP(gas-phase)2711.8261890000.4588800002.8402490001713.394237000-1.0837440003.3193870001710.3444970000.4273420001.1897020001513.0963790002.4583390002.9033060001510.8722090000.8182430004.979857000613.9139820002.5571510004.560453000114.5682570001.6808670004.596527000114.5632060003.4369720004.565719000612.9835400002.5815090005.771725000112.2533670003.3894710005.668395000113.5978590002.8425640006.639520000612.2661340001.2754070006.108543000111.8783310001.3124220007.129771000112.9579620000.4293380006.058775000614.8417160003.8557070001.176353000114.2474680004.7378220001.386103000615.9318840003.9419630000.322778000116.1875280004.894725000-0.127332000616.6875530002.8125260000.040583000117.5373680002.882228000-0.629190000616.3491910001.5920930000.609396000116.9295860000.7049870000.382623000615.2562570001.4953480001.457215000114.9807320000.5367560001.887049000614.5053340002.6333010001.751993000611.1132400004.0070170001.778216000110.8920260003.1043700001.216024000610.3647790005.1559570001.57512300019.5703440005.1534020000.837457000610.6187810006.2962040002.324303000110.0249140007.1904270002.171554000611.6330330006.2914750003.272029000111.8335060007.1802940003.859703000612.3958090005.1494810003.467351000113.1929450005.1623570004.201876000612.1398050004.0005860002.72205900068.9016920002.4860210003.99331500019.0173050001.8991660003.08666800067.9872360003.5282180004.04001400017.3825010003.7483580003.16780800067.8597810004.2941910005.18904300017.1508010005.1140040005.21948100068.6420330004.0128130006.301994000

17

18.5440400004.6096650007.20185100069.5512610002.9673300006.263027000110.1534160002.7515470007.13873700069.6868720002.1981710005.107717000610.718427000-1.8364450005.746770000111.621627000-1.9466610005.153665000610.175148000-2.9318950006.399890000110.663824000-3.8964980006.32261700069.003313000-2.7991930007.13283100018.576646000-3.6602400007.63499200068.372904000-1.5657140007.21361500017.451637000-1.4607500007.77570500068.914347000-0.4619900006.56997800018.4134530000.4973940006.628117000610.093786000-0.5922780005.841971000Energy=-4028.608085 A.U.TableS12(teeda)CoCl2optimizedwithuPBE0/TZVP(gas-phase)271.6397130000.3091420003.288634000173.8443480000.6740740003.470994000170.617035000-1.5679940002.68541600070.9511120001.9561570002.16567100060.8345640002.9491020003.24551100060.0543280002.4105900004.43184300070.6538510001.1761060004.97886100061.9595740002.4025850001.18232200062.2259340001.3825860000.0973720006-0.3424960001.6127430001.5385550006-1.0328080002.7355990000.78532500061.6565750001.5192640006.01334000062.3169820000.3151690006.6465490006-0.3871570000.2518010005.4790700006-1.1977150000.7587300006.65794900012.758744000-0.3321290005.88700600013.1280820000.6562260007.29246700011.626266000-0.2669500007.2596430001-1.7101320001.6980090006.4347950001-1.9617790000.0208480006.9105750001-0.5820850000.9104380007.5469300001-0.4382440003.087881000-0.0598410001-1.9802180002.3663450000.3875150001-1.2592490003.5932370001.42302400011.3843290001.263156000-0.58763400013.0883970001.703312000-0.48955400012.4641750000.4076470000.52947700012.8796040002.5674340001.74542700011.6528110003.3629800000.7475530001-0.9967580001.2197030002.3180680001-0.1574650000.7639320000.88130300011.1809840002.1432660006.78193100012.4231860002.1232620005.52436800010.103573000-0.6895320005.7249560001-1.0364600000.0218130004.63195000010.3705520003.8795260002.89521200011.8542990003.1956850003.553722000

18

1-0.9717280002.1888760004.1329140001-0.0037240003.1893770005.200783000Energy=-2807.144504 A.U.TableS13(tmpn)CoCl2optimizedwithuPBE0/TZVP(gas-phase)271.3568820001.3812050002.664519000171.9548380000.0558230000.979667000170.5481060000.9050880004.71158500072.9660540002.6377150003.1072450007-0.0457620002.7525460001.94301800062.4163840003.8382400003.76520400013.2460230004.5209650004.00149900011.9813830003.5042350004.71055800061.3604300004.5964480002.97110400011.1850580005.5293240003.51554500011.7481220004.9076600001.9975910006-0.0020630003.9292480002.8309320001-0.3368320003.5890090003.8140860001-0.7283820004.6712060002.46747500063.8253650001.9133460004.05393600013.2387500001.6253890004.92581300014.6749060002.5368560004.36238900014.2016510001.0101860003.57178900063.7542430002.9789370001.92035200013.1455300003.5091990001.19051400014.1054280002.0606030001.45164300014.6100890003.6106900002.19275100060.1898140003.1150460000.54320500011.1637110003.5855450000.4240820001-0.5842120003.8083990000.18831900010.1844990002.210368000-0.0633500006-1.3634480002.1109440002.0501260001-1.3794110001.2250370001.4140430001-2.1568320002.7985450001.7287220001-1.5323280001.8031990003.081638000Energy=-2689.383536A.U.