51
ReCP*2 (0) Doublet Electronic energy, au: -858.779280998
 Re                 0.86994600    3.64723300    3.17694200
 C                  2.07541300    3.67808000    5.03984700
 C                  1.24982300    2.49567400    5.10117000
 C                 -0.11850300    2.91144100    5.15390400
 C                  3.57168400    3.71748300    5.15652700
 C                  1.75172300    1.08571300    5.20996900
 C                 -1.30589900    2.00046500    5.25362200
 C                  2.10527300    3.61025500    1.33597000
 C                  1.22166300    2.46913800    1.27175700
 C                 -0.12347200    2.95479100    1.18971400
 C                  3.60313600    3.57351600    1.23943000
 C                  1.65148700    1.03463300    1.17421800
 C                 -1.35291500    2.10365400    1.07197400
 H                  1.03578700    0.37118000    4.79946600
 H                  1.93583200    0.80919500    6.25533300
 H                  2.68895000    0.95513000    4.66533500
 H                 -2.18984800    2.44158400    4.78956400
 H                 -1.11961800    1.04580300    4.75814600
 H                 -1.55232000    1.78714700    6.30060700
 H                  3.93755900    3.59367000    0.19462900
 H                  4.01037900    2.67088100    1.69934300
 H                  1.84072100    0.74556600    0.13310000
 H                  0.89095500    0.36024800    1.57240400
 H                  2.56954900    0.85617800    1.73756100
 H                 -1.57288300    1.87218500    0.02291900
 H                 -2.22876500    2.60265000    1.49049000
 H                 -1.23388700    1.15569100    1.60025300
 C                  1.19342300    4.82607700    5.05025700
 C                 -0.15803800    4.33846800    5.12001900
 C                 -1.38802300    5.19262800    5.21126300
 H                 -2.26651500    4.67591200    4.82065700
 H                 -1.27334500    6.11658400    4.64086000
 H                 -1.60070600    5.47020000    6.25072500
 C                  1.28227200    4.79989500    1.29851400
 H                  4.05597400    4.42705000    1.74791800
 C                 -0.08929700    4.38173900    1.20801500
 C                 -1.27312700    5.29649200    1.09792000
 H                 -1.46853500    5.56682900    0.05324700
 H                 -2.17762600    4.83206200    1.49448400
 H                 -1.11273100    6.22287100    1.65308600
 C                  1.78608000    6.21014900    1.19786200
 H                  1.98504400    6.48913200    0.15568400
 H                  1.06331300    6.92320800    1.59894900
 H                  2.71472100    6.34108400    1.75702000
 C                  1.62215900    6.26079700    5.15352900
 H                  0.86953000    6.93344700    4.73768900
 H                  1.78988400    6.55391100    6.19736200
 H                  2.55091000    6.43788400    4.60745200
 H                  3.98576100    4.59599400    4.65761300
 H                  4.03119400    2.83965700    4.69789000
 H                  3.89101800    3.75031700    6.20569600
51
ReCP*2 (-1) Singlet Electronic energy, au: -858.851965115
 Re                 0.86328600    3.64360800    3.17809700
 C                  2.08060100    3.69037600    5.05971500
 C                  1.26852100    2.49816400    5.06977300
 C                 -0.11575600    2.90064300    5.06296100
 C                  3.57309300    3.72769100    5.22050500
 C                  1.77519300    1.09377000    5.22353500
 C                 -1.30063800    1.98892100    5.19951600
 C                  2.10656900    3.60201900    1.31441600
 C                  1.22224800    2.46222100    1.29956400
 C                 -0.13459900    2.95227700    1.28506700
 C                  3.60027000    3.56590800    1.17868700
 C                  1.64120900    1.02678500    1.16943100
 C                 -1.37091100    2.11860400    1.11782700
 H                  1.10900800    0.37527600    4.73822700
 H                  1.86792000    0.79727700    6.28004600
 H                  2.75978300    0.97563100    4.76272600
 H                 -2.18073600    2.40809900    4.70258600
 H                 -1.10846800    1.01659000    4.73745100
 H                 -1.56941900    1.80805400    6.25205200
 H                  3.92252600    3.59905000    0.12606800
 H                  4.01910700    2.65733700    1.61909100
 H                  1.73685000    0.71269300    0.11828900
 H                  0.91985400    0.35884400    1.64779100
 H                  2.60568800    0.85119800    1.65371600
 H                 -1.62304900    1.95689700    0.05806800
 H                 -2.23412900    2.59350100    1.59201700
 H                 -1.25401600    1.13492700    1.58140100
 C                  1.19623900    4.83102100    5.05244200
 C                 -0.16143900    4.34254100    5.05030000
 C                 -1.39830000    5.18022300    5.19140800
 H                 -2.25685000    4.69945000    4.71497700
 H                 -1.27480000    6.15630800    4.71402100
 H                 -1.66229900    5.35858500    6.24557500
 C                  1.29684100    4.79549000    1.30157300
 H                  4.06508300    4.41326100    1.69099300
 C                 -0.08742700    4.39383300    1.28371800
 C                 -1.26761500    5.30871000    1.13135900
 H                 -1.51742100    5.49565900    0.07524600
 H                 -2.15696600    4.88977500    1.61133900
 H                 -1.08015300    6.27810300    1.60157200
 C                  1.80454500    6.19973500    1.15014000
 H                  1.90663500    6.49281200    0.09363500
 H                  1.13317800    6.91921400    1.62675400
 H                  2.78510900    6.32055200    1.61863800
 C                  1.61447600    6.26662600    5.18308500
 H                  0.90119600    6.93361600    4.69142800
 H                  1.69431900    6.58454800    6.23436200
 H                  2.58643000    6.43921400    4.71275200
 H                  3.99643800    4.63869900    4.78977300
 H                  4.05157900    2.88319400    4.71552100
 H                  3.87630600    3.69404300    6.27866500
Re(Cp)(CpMe4R)
36
1 R = Me (0) Doublet Electronic energy (Hartree): -662.122751814
 Re                -1.77229700   -1.55643100    2.29587500
 C                 -3.70787600   -0.56839000    2.82894800
 C                 -3.50725000   -0.46111800    1.40390200
 C                 -3.79361200   -1.96981300    3.16322600
 C                 -3.46967500   -1.79660700    0.85813700
 C                 -3.64597700   -2.72940200    1.94516000
 C                 -3.78910800   -4.21774900    1.81317300
 H                 -3.45275100   -4.73412200    2.71406500
 H                 -4.83523000   -4.49827200    1.64098800
 H                 -3.20197400   -4.60419700    0.97809600
 C                 -3.39249100   -2.14865300   -0.59912500
 H                 -2.92632400   -3.12371100   -0.75199300
 H                 -4.39249600   -2.18550000   -1.04769400
 H                 -2.80685600   -1.41644300   -1.15800500
 C                 -3.48039900    0.81454200    0.61336300
 C                 -3.92285800    0.57717700    3.77485000
 H                 -3.37144700    1.46515100    3.46031000
 H                 -4.98419400    0.84776400    3.82951700
 H                 -3.59282800    0.32984500    4.78548400
 C                 -4.11208500   -2.53321900    4.51761000
 H                 -3.72618300   -1.89767700    5.31671700
 H                 -5.19557200   -2.62438300    4.66041300
 H                 -3.67680100   -3.52519600    4.65141600
 C                  0.01700500   -0.67266100    3.33859300
 C                  0.21292500   -0.56274200    1.91994400
 C                 -0.06240200   -2.06827800    3.66908400
 C                  0.25494500   -1.89084500    1.37447100
 C                  0.08426300   -2.82159200    2.45502100
 H                 -0.03924500    0.14986400    4.03722800
 H                  0.33190600    0.35645000    1.36448700
 H                  0.40696900   -2.14575000    0.33535400
 H                  0.09056300   -3.89898000    2.37280400
 H                 -0.18867200   -2.48016300    4.66013300
 H                 -4.49202300    1.11161500    0.31163400
 H                 -2.88231100    0.71125400   -0.29385800
 H                 -3.05392500    1.63542200    1.19274600
36
1 R = CF3 (-1) Singlet Electronic energy, au: -662.202389289
 Re                -1.76829900   -1.55967500    2.29666100
 C                 -3.68989500   -0.58053900    2.84323900
 C                 -3.49130200   -0.45853200    1.41776700
 C                 -3.77761700   -1.98654000    3.16166000
 C                 -3.45294400   -1.78836100    0.85741300
 C                 -3.62987700   -2.73331900    1.93513600
 C                 -3.80870800   -4.21685900    1.78063900
 H                 -3.47486900   -4.75296900    2.67290800
 H                 -4.86155300   -4.49070200    1.60579000
 H                 -3.22581500   -4.60202500    0.93994700
 C                 -3.41677200   -2.12013600   -0.60578100
 H                 -2.95887900   -3.09724200   -0.78006800
 H                 -4.42427200   -2.14396900   -1.05101500
 H                 -2.82845500   -1.38744800   -1.16409600
 C                 -3.48287700    0.82449400    0.63798000
 C                 -3.93905100    0.55351800    3.79527900
 H                 -3.38439800    1.44824200    3.50010200
 H                 -5.00501100    0.82652700    3.84790600
 H                 -3.61514500    0.29913600    4.80806100
 C                 -4.12942700   -2.56377200    4.50200600
 H                 -3.74892600   -1.94009700    5.31507300
 H                 -5.21830600   -2.65967000    4.64072300
 H                 -3.69337700   -3.55777300    4.63184500
 C                  0.03491000   -0.61560900    3.27867200
 C                  0.22722000   -0.59819900    1.85539400
 C                 -0.04639900   -1.98631800    3.69927300
 C                  0.26760900   -1.95847000    1.39590300
 C                  0.09859600   -2.81570600    2.53545200
 H                  0.00787800    0.25145100    3.92576300
 H                  0.37068400    0.28337400    1.24439200
 H                  0.44159900   -2.28128400    0.37776600
 H                  0.12328900   -3.89779200    2.52570100
 H                 -0.14513000   -2.33388100    4.71930000
 H                 -4.49483100    1.12761100    0.32444900
 H                 -2.87286500    0.73493000   -0.26487600
 H                 -3.06307100    1.64479200    1.22571400
36
2 R = CF3 (0) Doublet Electronic energy (Hartree): -959.953400381
 Re                -1.74989700   -1.52877200    2.28087300
 C                 -3.69958400   -0.58155500    2.85386500
 C                 -3.43638300   -0.48535300    1.42611500
 C                 -3.86562900   -1.97250000    3.14771600
 C                 -3.46112800   -1.82575300    0.86083300
 C                 -3.72217800   -2.72357600    1.94418200
 C                 -3.87121800   -4.21045000    1.81639400
 H                 -3.60699300   -4.72237000    2.74243400
 H                 -4.90681100   -4.47450900    1.57336600
 H                 -3.23448000   -4.61097300    1.02646700
 C                 -3.42156000   -2.20092300   -0.59326700
 H                 -3.09807100   -3.23474700   -0.72122400
 H                 -4.41704500   -2.10511100   -1.04244800
 H                 -2.74108400   -1.56468300   -1.15460900
 C                 -3.41475400    0.77575500    0.64188200
 C                 -3.95297800    0.54842700    3.81086700
 H                 -3.31762000    1.40561800    3.59988900
 H                 -4.99577600    0.88052000    3.74583500
 H                 -3.76757300    0.23771600    4.83987700
 C                 -4.19369800   -2.53638700    4.49823100
 H                 -3.75029400   -1.94324100    5.29905800
 H                 -5.27808100   -2.54975300    4.65698900
 H                 -3.83010200   -3.55888300    4.60688500
 C                  0.06562400   -0.63198600    3.31726900
 C                  0.20303800   -0.50990700    1.89294300
 C                  0.08891000   -2.02089800    3.64068000
 C                  0.30832100   -1.83569300    1.35213600
 C                  0.23818900   -2.75740000    2.43724500
 H                 -0.00101100    0.18321000    4.02312800
 H                  0.28524900    0.41306700    1.33750300
 H                  0.45279600   -2.08993100    0.31205400
 H                  0.27122600   -3.83458500    2.35658500
 H                 -0.00800900   -2.44286100    4.63086500
 F                 -2.68741700    0.67881900   -0.49889800
 F                 -4.66623800    1.15688600    0.25829100
 F                 -2.90130500    1.82249700    1.33500700
36
2 R = CF3 (-1) Singlet Electronic energy, au: -960.039485416
 Re                -1.76881700   -1.53999300    2.28942500
 C                 -3.67013100   -0.57291800    2.86958700
 C                 -3.44977000   -0.45676200    1.43442000
 C                 -3.78298600   -1.98020000    3.15872300
 C                 -3.43066400   -1.79077600    0.85173300
 C                 -3.63580900   -2.72095400    1.93219000
 C                 -3.81413500   -4.20424900    1.77893400
 H                 -3.49363300   -4.73814800    2.67664200
 H                 -4.86485900   -4.47241300    1.59065300
 H                 -3.22154500   -4.59279800    0.94747600
 C                 -3.42098100   -2.14105200   -0.60867600
 H                 -3.03271200   -3.15102900   -0.76105400
 H                 -4.43139300   -2.10396300   -1.04313200
 H                 -2.79037200   -1.45960100   -1.17784300
 C                 -3.43092900    0.79713600    0.66778500
 C                 -3.95481100    0.53756000    3.84087200
 H                 -3.35125900    1.41967400    3.63124300
 H                 -5.01229400    0.84101900    3.81378400
 H                 -3.73076800    0.22133600    4.86233500
 C                 -4.13957300   -2.57046000    4.49214900
 H                 -3.75487400   -1.96200300    5.31387700
 H                 -5.22881300   -2.65630600    4.62473600
 H                 -3.71347100   -3.56971800    4.60894700
 C                  0.04556100   -0.58368800    3.23799800
 C                  0.23861000   -0.59880100    1.81752800
 C                 -0.04597400   -1.94716800    3.68570200
 C                  0.27240300   -1.96196400    1.38393300
 C                  0.09366000   -2.79904100    2.53602400
 H                  0.01934600    0.29761700    3.86474400
 H                  0.34480500    0.26955600    1.18068600
 H                  0.42828300   -2.29966600    0.36822500
 H                  0.11648800   -3.88083800    2.54372300
 H                 -0.13795300   -2.27454800    4.71274100
 F                 -2.66324600    0.75030800   -0.45943500
 F                 -4.68391100    1.16895700    0.21550000
 F                 -2.98703800    1.87560600    1.37284300
45
3 R = tBu (0) Doublet Electronic energy (Hartree): -780.095662017 
 Re                -1.77141000   -1.52996400    2.31413400
 C                 -3.67175300   -0.56214800    2.84271300
 C                 -3.52225700   -0.47227900    1.39135900
 C                 -3.80677600   -1.98440000    3.15120500
 C                 -3.54771800   -1.80187300    0.85412100
 C                 -3.72077300   -2.72087200    1.92400000
 C                 -3.84564600   -4.21142800    1.79036900
 H                 -3.35172900   -4.73348500    2.61117500
 H                 -4.89876700   -4.51657200    1.78760800
 H                 -3.39623000   -4.56915100    0.86350600
 C                 -3.46130300   -2.15596900   -0.60275700
 H                 -3.13255000   -3.18579600   -0.74547500
 H                 -4.43801700   -2.04896300   -1.08936100
 H                 -2.75538400   -1.51544500   -1.13336900
 C                 -3.52144200    0.75448200    0.51362000
 H                 -3.41567700    0.47181100   -0.53436100
 H                 -4.46464400    1.30405100    0.60273400
 H                 -2.71104700    1.44320200    0.74507600
 C                 -3.93329800    0.60801600    3.80458300
 C                 -4.15783000   -2.63959200    4.46364300
 H                 -3.43710900   -2.42824500    5.25126600
 H                 -5.14345600   -2.31568200    4.81471200
 H                 -4.20143500   -3.72308600    4.34786700
 C                 -0.02571800   -0.61798400    3.36768500
 C                  0.23357800   -0.52113200    1.95673000
 C                 -0.03850200   -2.01412200    3.70951300
 C                  0.38468500   -1.84518700    1.44852600
 C                  0.21843500   -2.75802800    2.52105400
 H                 -0.10335300    0.20805600    4.05991900
 H                  0.34611500    0.39168800    1.38931700
 H                  0.57130200   -2.11077800    0.41757300
 H                  0.25547200   -3.83545800    2.44376400
 H                 -0.17106000   -2.42767500    4.69908000
 C                 -3.17328300    1.88352000    3.38553200
 H                 -3.58344000    2.34159600    2.48782200
 H                 -3.23847300    2.63143100    4.18063600
 H                 -2.11765100    1.66227400    3.20938500
 C                 -5.44875800    0.90000800    3.80305600
 H                 -6.01789200    0.02546900    4.13064900
 H                 -5.68880300    1.73001000    4.47583700
 H                 -5.79678700    1.16708100    2.80129900
 C                 -3.48353800    0.28727200    5.24492500
 H                 -4.12250100   -0.44707300    5.73111200
 H                 -2.45696700   -0.08745500    5.25417400
 H                 -3.52221600    1.19390700    5.85511700
45
3 R = tBu (-1) Singlet Electronic energy, au: -780.169610710
 Re                -1.75546800   -1.54402500    2.30671900
 C                 -3.65570500   -0.54791000    2.86923900
 C                 -3.47520200   -0.44422100    1.42459800
 C                 -3.76239400   -1.97065100    3.17812800
 C                 -3.45517200   -1.77807100    0.87332100
 C                 -3.62937300   -2.71395800    1.94783900
 C                 -3.81029200   -4.19776000    1.78102700
 H                 -3.42712700   -4.75231000    2.64059800
 H                 -4.86952900   -4.47218600    1.65460500
 H                 -3.27035100   -4.56440700    0.90498000
 C                 -3.42719300   -2.13391100   -0.58590300
 H                 -3.00480400   -3.12964000   -0.73983100
 H                 -4.43463900   -2.12964300   -1.03093900
 H                 -2.81043700   -1.43999200   -1.16128100
 C                 -3.45908400    0.79026300    0.55657700
 H                 -3.27745800    0.51592500   -0.48477000
 H                 -4.41753000    1.32953200    0.58051600
 H                 -2.67397400    1.49313000    0.83577500
 C                 -3.96835900    0.61267600    3.82696400
 C                 -4.13568500   -2.63441200    4.48056800
 H                 -3.46444700   -2.37719400    5.29895700
 H                 -5.15911000   -2.38367900    4.79580600
 H                 -4.09429500   -3.72048800    4.37314400
 C                  0.08163400   -0.60933000    3.25578700
 C                  0.24160800   -0.59804800    1.83076900
 C                 -0.01680600   -1.97472500    3.68594300
 C                  0.25764100   -1.96101200    1.37617900
 C                  0.09868900   -2.81222500    2.52362400
 H                  0.06941900    0.26092900    3.89917000
 H                  0.37852900    0.27993000    1.21287500
 H                  0.41419200   -2.28909100    0.35683400
 H                  0.11792600   -3.89451700    2.51937600
 H                 -0.10019900   -2.31466000    4.70991800
 C                 -3.22555700    1.90891600    3.44159400
 H                 -3.62169700    2.36155600    2.53404800
 H                 -3.32634300    2.65256600    4.23990500
 H                 -2.16468300    1.70368400    3.28625500
 C                 -5.48835300    0.88423500    3.78651400
 H                 -6.04790600   -0.00607500    4.08893500
 H                 -5.76885000    1.70670000    4.45690600
 H                 -5.80854300    1.14804300    2.77403800
 C                 -3.56290700    0.29602700    5.28176000
 H                 -4.22605300   -0.43120800    5.74823500
 H                 -2.54556000   -0.09949000    5.31344600
 H                 -3.60416300    1.20475700    5.89233000
37
4 R = CHCH2 (0) Doublet Electronic energy, au: -700.219469797
 Re                -1.80925000   -1.56805100    2.32056700
 C                 -3.79496500   -0.56277900    2.75084900
 C                 -3.61372300   -0.47505000    1.33432000
 C                 -3.84582800   -1.96696000    3.10860100
 C                 -3.52669500   -1.79704300    0.80471300
 C                 -3.64854300   -2.73361500    1.88636500
 C                 -3.79841300   -4.22140700    1.74902300
 H                 -3.42199400   -4.74578400    2.62876400
 H                 -4.85105400   -4.50096100    1.62106600
 H                 -3.24629600   -4.59753900    0.88610900
 C                 -3.40452600   -2.15845300   -0.64627000
 H                 -2.85668200   -3.09259400   -0.78008400
 H                 -4.39474200   -2.28817900   -1.09881800
 H                 -2.88020000   -1.38663800   -1.21173800
 C                 -3.57545600    0.79374100    0.53592200
 C                 -3.98728800    0.60314700    3.67733000
 H                 -3.46291600    1.48762000    3.31192500
 H                 -5.04794400    0.86359900    3.77631400
 H                 -3.60600200    0.37796100    4.67374900
 C                 -0.01162900   -0.71587600    3.47517800
 C                  0.30753300   -0.56733900    2.09815800
 C                 -0.17228600   -2.11443400    3.74865400
 C                  0.34436600   -1.85713500    1.50641700
 C                  0.04982300   -2.82590200    2.51736900
 H                 -0.10416100    0.08744900    4.19216700
 H                  0.46604100    0.36914800    1.58263800
 H                  0.55510200   -2.06732500    0.46733100
 H                  0.06640500   -3.89912000    2.39352500
 H                 -0.35013400   -2.55586700    4.71876000
 H                 -4.58663300    1.09121700    0.23380900
 H                 -2.97910400    0.68124500   -0.37061000
 H                 -3.14803600    1.61686000    1.11026500
 C                 -4.15287000   -2.56978100    4.40831000
 H                 -3.72105600   -3.55566300    4.56611100
 C                 -4.91081200   -2.05128400    5.38013400
 H                 -5.39943100   -1.08833400    5.28857300
 H                 -5.07135300   -2.59005000    6.30796000
37
4 R = CHCH2 (-1) Singlet Electronic energy, au: -700.299220945
 Re                -1.83863900   -1.56333600    2.32624400
 C                 -3.78246400   -0.56964800    2.77497700
 C                 -3.52767900   -0.46597600    1.35918900
 C                 -3.89415900   -1.98006800    3.10398300
 C                 -3.45683300   -1.79642700    0.81016000
 C                 -3.65264700   -2.73819200    1.88233800
 C                 -3.81635000   -4.22206600    1.71775500
 H                 -3.48001500   -4.76565100    2.60400900
 H                 -4.86429900   -4.50570000    1.53487200
 H                 -3.22211800   -4.58969700    0.87760800
 C                 -3.34817700   -2.13457300   -0.64870100
 H                 -2.87027200   -3.10570500   -0.79777300
 H                 -4.33460800   -2.17494400   -1.13593500
 H                 -2.74751100   -1.39563200   -1.18439400
 C                 -3.48441900    0.80633000    0.56503200
 C                 -4.04188800    0.59001400    3.69453100
 H                 -3.55387800    1.49560100    3.32560200
 H                 -5.11590400    0.81087100    3.79532500
 H                 -3.64837200    0.39395500    4.69354600
 C                 -0.05634000   -0.64176800    3.39496400
 C                  0.16804500   -0.58711000    1.97716300
 C                 -0.14865200   -2.01945100    3.77567900
 C                  0.21923400   -1.93562100    1.48427400
 C                  0.02451700   -2.82141600    2.59871000
 H                 -0.11116100    0.20746300    4.06304400
 H                  0.32667700    0.31008800    1.39344200
 H                  0.42640700   -2.23288600    0.46466400
 H                  0.05118500   -3.90250200    2.56510800
 H                 -0.30190600   -2.39012800    4.78040300
 H                 -4.48327600    1.10524200    0.21070200
 H                 -2.84245600    0.70336500   -0.31308700
 H                 -3.08483800    1.63346200    1.15645800
 C                 -4.19063200   -2.60222600    4.38406700
 H                 -3.83262900   -3.62809400    4.46928500
 C                 -4.84407000   -2.09474200    5.44530000
 H                 -5.25890400   -1.09353600    5.45374800
 H                 -4.97172600   -2.68047500    6.35116300
35
5 R = CHO (0) Doublet Electronic energy, au: -736.164486441
 Re                -1.79258900   -1.58118500    2.35740400
 C                 -3.72563300   -0.57265300    2.81673500
 C                 -3.58743400   -0.46621900    1.39732600
 C                 -3.80640100   -1.99724800    3.12866000
 C                 -3.54689400   -1.77855100    0.83313900
 C                 -3.66713000   -2.73792400    1.88376300
 C                 -3.79904100   -4.22331300    1.71353500
 H                 -3.46658500   -4.74538200    2.60736300
 H                 -4.84771500   -4.49635700    1.54724700
 H                 -3.21998600   -4.57800100    0.85878600
 C                 -3.46173800   -2.09860500   -0.62894700
 H                 -2.98295000   -3.06365400   -0.79898700
 H                 -4.46414200   -2.14485300   -1.06978600
 H                 -2.89373100   -1.34536500   -1.17659900
 C                 -3.54436000    0.81756700    0.62313800
 C                 -3.97873500    0.56535300    3.76402600
 H                 -3.51282900    1.48514200    3.40727600
 H                 -5.05320800    0.75445700    3.86990000
 H                 -3.57691600    0.36244600    4.75734900
 C                  0.02247300   -0.65358600    3.34867400
 C                  0.29244600   -0.64505800    1.94598900
 C                 -0.09700300   -2.02563800    3.75884400
 C                  0.34341900   -1.98909300    1.49024200
 C                  0.10407200   -2.84630800    2.59970800
 H                 -0.02363000    0.21232900    3.99284700
 H                  0.42449700    0.23352500    1.33037600
 H                  0.51097000   -2.30470400    0.47044200
 H                  0.09174300   -3.92638400    2.57457600
 H                 -0.24118800   -2.37968200    4.76928200
 H                 -4.55719100    1.13913800    0.35522200
 H                 -2.97531400    0.71213800   -0.30140500
 H                 -3.08623700    1.62025400    1.20277500
 C                 -3.91780200   -2.55391000    4.47278700
 H                 -3.85197200   -1.79854900    5.28246000
 O                 -4.06560400   -3.73166800    4.75583400
35
5 R = CHO (-1) Singlet Electronic energy, au: -736.255829734
 Re                -1.81718300   -1.58071900    2.35937400
 C                 -3.71451200   -0.57514800    2.83383500
 C                 -3.51347600   -0.46963600    1.41448600
 C                 -3.85634600   -1.99907900    3.14427700
 C                 -3.46610000   -1.79693400    0.85526500
 C                 -3.65372400   -2.75148600    1.91416500
 C                 -3.82466200   -4.23489100    1.74856400
 H                 -3.53680900   -4.75196600    2.66187500
 H                 -4.87268100   -4.49670000    1.53831800
 H                 -3.21492400   -4.61347800    0.92359500
 C                 -3.38823900   -2.12078700   -0.60878600
 H                 -2.93377400   -3.10042200   -0.77356600
 H                 -4.38443300   -2.13642100   -1.07411900
 H                 -2.78320800   -1.38890500   -1.14932400
 C                 -3.48469500    0.81007800    0.63061800
 C                 -4.01210200    0.57239200    3.75691800
 H                 -3.50356100    1.48115300    3.42543900
 H                 -5.08932200    0.79199300    3.80349200
 H                 -3.67281600    0.37130900    4.77510000
 C                  0.01563800   -0.67973400    3.36356500
 C                  0.16353600   -0.59375800    1.93643600
 C                 -0.03668600   -2.06527500    3.71380100
 C                  0.19942000   -1.93217000    1.41473400
 C                  0.07407600   -2.84160500    2.51912300
 H                 -0.00495300    0.15245500    4.05363600
 H                  0.28839600    0.31622200    1.36484300
 H                  0.34956500   -2.20783400    0.37957800
 H                  0.09760600   -3.92131600    2.46565000
 H                 -0.14436600   -2.46362700    4.71362800
 H                 -4.49288600    1.11988800    0.31840300
 H                 -2.87715300    0.71014200   -0.27204700
 H                 -3.05590500    1.62658300    1.21622600
 C                 -3.91664800   -2.53564300    4.48126500
 H                 -3.79919900   -1.76488700    5.27446200
 O                 -4.09221100   -3.71133400    4.81715000
37
6 R = OMe (0) Doublet Electronic energy, au: -737.350683360
 Re                -1.76985100   -1.54519400    2.28979300
 C                 -3.71461700   -0.53767300    2.76946100
 C                 -3.59107400   -0.46831700    1.34257800
 C                 -3.73973500   -1.94022000    3.11876200
 C                 -3.54494500   -1.79801400    0.81995900
 C                 -3.63871300   -2.72546300    1.90932300
 C                 -3.77840700   -4.21590400    1.83556700
 H                 -3.52767100   -4.66351900    2.79874600
 H                 -4.80677600   -4.50570000    1.58756800
 H                 -3.11916200   -4.64899300    1.08085200
 C                 -3.47718500   -2.17185500   -0.63086200
 H                 -2.99441000   -3.14095600   -0.76848600
 H                 -4.48302300   -2.23902200   -1.06259300
 H                 -2.91655300   -1.43730500   -1.21162700
 C                 -3.58057700    0.79581500    0.53573500
 C                 -3.94708000    0.59305500    3.72535700
 H                 -3.33768500    1.46479500    3.47941300
 H                 -4.99798400    0.90710900    3.71934400
 H                 -3.69633200    0.28289400    4.74118000
 C                  0.02335900   -0.66546700    3.37963500
 C                  0.35399100   -0.59155600    1.99421800
 C                 -0.13204200   -2.05231000    3.72298100
 C                  0.40108600   -1.91030800    1.47497200
 C                  0.09969400   -2.82042000    2.53072400
 H                 -0.04937500    0.17181500    4.05881500
 H                  0.51842200    0.31504800    1.42924000
 H                  0.60603000   -2.17664800    0.44771900
 H                  0.09469300   -3.89831800    2.45545500
 H                 -0.31519800   -2.44800300    4.71136400
 H                 -4.59933600    1.08198700    0.24784100
 H                 -2.99701500    0.68602300   -0.37998100
 H                 -3.15350500    1.62449400    1.10324600
 O                 -4.01551400   -2.44349600    4.37422500
 C                 -5.42071000   -2.58265900    4.60661800
 H                 -5.87282600   -3.27490100    3.88766300
 H                 -5.53438500   -2.98176100    5.61431900
 H                 -5.92963900   -1.61472300    4.53885800
37
6 R = OMe (-1) Doublet Electronic energy, au: -737.426425326
 Re                -1.77258400   -1.55522400    2.29836700
 C                 -3.68674100   -0.55952300    2.83075500
 C                 -3.49631700   -0.46371400    1.40339900
 C                 -3.74691300   -1.96412700    3.15089400
 C                 -3.45584800   -1.80353400    0.85877700
 C                 -3.62231900   -2.74090100    1.94300900
 C                 -3.81218300   -4.22418700    1.84319900
 H                 -3.60300700   -4.69106100    2.80874800
 H                 -4.84281700   -4.49140000    1.55971000
 H                 -3.14091500   -4.67187100    1.10572500
 C                 -3.41575000   -2.15683000   -0.59907900
 H                 -2.96068400   -3.13875100   -0.75332900
 H                 -4.42204300   -2.18556600   -1.04630400
 H                 -2.82405900   -1.43486800   -1.16798200
 C                 -3.48972900    0.80931000    0.60772100
 C                 -3.94943300    0.55733700    3.79456200
 H                 -3.32776800    1.43073600    3.57975100
 H                 -5.00104600    0.88505600    3.77403100
 H                 -3.72279500    0.23342100    4.81337600
 C                  0.04060300   -0.58574000    3.24687700
 C                  0.22188400   -0.60706200    1.82230600
 C                 -0.03332800   -1.94315300    3.70486700
 C                  0.25885300   -1.98037800    1.40042100
 C                  0.09783100   -2.80500200    2.56562200
 H                  0.01430300    0.29778300    3.87090000
 H                  0.35996600    0.25696300    1.18558700
 H                  0.42890900   -2.33121100    0.39102100
 H                  0.11853000   -3.88673700    2.58585500
 H                 -0.14537400   -2.26130000    4.73250000
 H                 -4.50106200    1.09980100    0.28123500
 H                 -2.87061900    0.71510400   -0.28853700
 H                 -3.08303100    1.63804700    1.19326400
 O                 -4.09040300   -2.48352700    4.40211200
 C                 -5.49972000   -2.60549600    4.55484600
 H                 -5.92719700   -3.28397500    3.80513100
 H                 -5.68300700   -3.01271700    5.55199700
 H                 -5.99823800   -1.63137600    4.46664600

