71
 Scheme2_A.xyz   Energy = -1348.20431
Rh   -0.2040482   -0.2223641    0.0649601
 N    1.2250328   -1.5663162   -0.3800330
 C    2.2511495   -3.7732576   -0.6951841
 C    1.0703320   -2.8903062   -0.3307684
 C   -0.1050241   -3.5644056    0.0344121
 C    2.4978214   -1.0434638   -0.7747290
 C    2.7501737   -0.7869854   -2.1349397
 C    3.9934866   -0.2675495   -2.4974055
 C    4.9667741   -0.0041059   -1.5418462
 C    4.7029934   -0.2581065   -0.2020513
 C    3.4730060   -0.7775639    0.2041577
 C    1.7081298   -1.0752347   -3.1840796
 C    3.2069304   -1.0584643    1.6601061
 C   -0.1672099    3.8321013   -1.8870704
 C    0.6725388    4.6286254   -0.8771280
 C   -0.6190030    2.4260151   -1.4327441
 H    2.5921879   -3.5854194   -1.7147379
 H    1.9755953   -4.8228275   -0.6142343
 H    3.1038554   -3.5908750   -0.0386645
 H   -0.0540281   -4.6429610    0.0160323
 H    4.1961271   -0.0672133   -3.5438535
 H    5.9271580    0.3997150   -1.8404289
 H    5.4606493   -0.0510320    0.5459179
 H    2.0216463   -0.6890221   -4.1548940
 H    0.7470832   -0.6298379   -2.9173597
 H    1.5302689   -2.1489682   -3.2933677
 H    2.2558559   -0.6256170    1.9773460
 H    4.0064900   -0.6547607    2.2827576
 H    3.1389543   -2.1320624    1.8583452
 C   -1.3304194   -3.0117256    0.4197717
 N   -1.5187064   -1.7042495    0.4822027
 C    0.9081821    1.6053212    0.4512188
 C    0.5202889    1.5928925   -0.8941875
 C    0.5837238    3.8802179    1.6322693
 H    1.2801131    1.3422373   -1.6266741
 H    1.9432214    1.3706983    0.6751956
 C   -2.7508523   -1.1144300    0.8804047
 C   -2.9652176   -0.8002283    2.2394741
 C   -4.1524511   -0.1631214    2.5994765
 C   -5.1081807    0.1650626    1.6458604
 C   -4.8833599   -0.1385866    0.3091344
 C   -3.7108848   -0.7759388   -0.0972235
 C   -3.4851886   -1.1012118   -1.5514404
 H   -2.5191650   -0.7252918   -1.8949213
 H   -4.2720773   -0.6661958   -2.1688697
 H   -3.4797108   -2.1805599   -1.7275054
 H   -5.6261278    0.1236911   -0.4360572
 H   -6.0239484    0.6622622    1.9435001
 H   -4.3248747    0.0802968    3.6419960
 C   -1.9387621   -1.1481345    3.2865896
 H   -2.2283595   -0.7445789    4.2577108
 H   -0.9550454   -0.7546113    3.0204157
 H   -1.8210030   -2.2298650    3.3946275
 C   -2.4616646   -3.9521858    0.7710293
 H   -2.8075682   -3.7869198    1.7940304
 H   -2.1460489   -4.9898890    0.6777258
 H   -3.3219778   -3.7928875    0.1166796
 H   -1.4072105    2.5315048   -0.6817530
 H   -1.0813996    1.9221011   -2.2867331
 H    0.2133016    4.2543894    2.5930151
 H   -1.0615057    4.4096630   -2.1488092
 H    0.4126240    3.7340327   -2.8114918
 H    0.8526078    5.6144671   -1.3170013
 H    1.6580778    4.1648997   -0.7774709
 C    0.0575242    4.8128585    0.5278683
 H    0.2553431    5.8370490    0.8589600
 H   -1.0345228    4.7305575    0.4723324
 H    1.6761987    3.9615944    1.6757707
 C    0.1970024    2.3874071    1.5379015
 H    0.4250995    1.9186029    2.4998486
 H   -0.8920024    2.3210678    1.4266141
73
 Scheme2_B.xyz   Energy = -1371.01842
Rh   -0.0103579    0.4767519    0.0310078
 N    1.5317367    1.5322886    0.8236494
 N    0.7743031    0.6165648   -1.8212258
 I   -1.6846031    2.7394020   -0.0129743
 I   -3.3626416    5.1744353    0.4133089
 C    2.4540967    2.2077703    0.1604873
 C    2.4962251    2.2367010   -1.2390105
 H    3.2499603    2.8743521   -1.6753985
 C    1.7585152    1.4644588   -2.1408610
 C   -2.0145775   -0.6964932   -0.4074613
 H   -2.1789971   -0.5237861   -1.4645642
 C   -0.9883155   -1.5517540   -0.0711903
 H   -0.4479024   -2.0211939   -0.8845735
 C    2.1681779    1.5788151   -3.5980054
 H    1.3219456    1.8423553   -4.2325457
 H    2.5639757    0.6325111   -3.9717456
 H    2.9362484    2.3405177   -3.7121704
 C   -0.8185855   -2.2141201    1.2798903
 H   -0.8467851   -1.4719454    2.0863190
 H    0.1819252   -2.6504639    1.3132593
 C   -1.8524145   -3.3261734    1.6240764
 H   -2.1439514   -3.8605281    0.7142651
 H   -1.3298384   -4.0583741    2.2455385
 C    3.5272451    2.9576716    0.9160806
 H    3.0955079    3.7762718    1.4947597
 H    4.2637965    3.3710678    0.2300152
 H    4.0379407    2.3002438    1.6227776
 C   -4.2126560   -1.6273953    0.3487469
 H   -3.9053424   -2.2600974   -0.4883820
 H   -5.2016972   -1.2479038    0.0788468
 C   -3.0960622   -2.8478387    2.4031311
 H   -3.3772752   -3.6288989    3.1160099
 C   -4.3670581   -2.4978258    1.6084673
 H   -5.0533823   -2.0009524    2.3025289
 H   -4.8671414   -3.4260908    1.3114810
 C   -3.2181860   -0.4357868    0.4659287
 H   -3.7002677    0.4879856    0.1528395
 H   -2.9316736   -0.2832943    1.5085308
 H   -2.8040746   -1.9930957    3.0217827
 C    0.2778474   -0.2679293   -2.8406585
 C   -0.6304083   -2.0490510   -4.7874018
 C    0.9203867   -1.5134180   -3.0065542
 C   -0.7980601    0.1020710   -3.6701300
 C   -1.2356599   -0.8110219   -4.6337390
 C    0.4475620   -2.3906191   -3.9812057
 H   -2.0613488   -0.5321006   -5.2786695
 H    0.9390098   -3.3481940   -4.1119234
 H   -0.9870997   -2.7400431   -5.5420424
 C    1.5860144    1.3523958    2.2465906
 C    1.5962390    0.8297213    4.9909995
 C    1.0616007    2.3090967    3.1388705
 C    2.1756527    0.1611339    2.7378262
 C    2.1627214   -0.0828229    4.1075152
 C    1.0679121    2.0139644    4.5063729
 H    2.6098068   -0.9951003    4.4857848
 H    0.6559109    2.7427015    5.1958110
 H    1.5868511    0.6235238    6.0548134
 C    2.1167730   -1.8967121   -2.1744359
 H    2.9408627   -1.1893393   -2.2956360
 H    2.4783449   -2.8852276   -2.4585913
 H    1.8820240   -1.9119190   -1.1081063
 C   -1.4774181    1.4416280   -3.5713716
 H   -2.1865119    1.4778284   -2.7414830
 H   -2.0272209    1.6539746   -4.4890906
 H   -0.7752177    2.2548685   -3.3930910
 C    2.8526768   -0.8187491    1.8140424
 H    3.2597690   -1.6571449    2.3803110
 H    3.6745610   -0.3519211    1.2649312
 H    2.1643910   -1.2133738    1.0648159
 C    0.5477409    3.6586110    2.7082758
 H    1.0919463    4.4456308    3.2383900
 H   -0.5094271    3.7749408    2.9545276
 H    0.6439542    3.8264443    1.6406321
22
 Scheme2_COE.xyz   Energy = -313.14506
 C   -0.4087203    0.5286659   -1.7838524
 C    0.3758141    1.3698922   -0.7640243
 C   -0.7953584   -0.8935988   -1.3222533
 C    0.7246228   -1.6699037    0.5134074
 C    0.3644607   -1.6711529   -0.7698683
 C    0.3312757    0.5679210    1.7370100
 H    0.9744470   -2.2207555   -1.4825105
 H    1.6144320   -2.2243217    0.8002539
 H   -1.5813634   -0.8160402   -0.5661890
 H   -1.2363033   -1.4261321   -2.1698957
 H   -0.0531548    0.9138655    2.7026662
 H   -1.3299281    1.0560833   -2.0557147
 H    0.1856575    0.4619671   -2.7015782
 H    0.4807553    2.3716628   -1.1918386
 H    1.3923045    0.9772936   -0.6741128
 C   -0.2407366    1.4937180    0.6472767
 H   -0.0870957    2.5188974    0.9981713
 H   -1.3284978    1.3654094    0.5940387
 H    1.4183855    0.6992436    1.7790122
 C    0.0081229   -0.9380846    1.6224938
 H    0.2665627   -1.4111463    2.5739396
 H   -1.0756822   -1.0534838    1.5135680
51
 Scheme2_C.xyz   Energy = -1057.87641
Rh   -0.0375664   -0.8298127    0.4935958
 I    0.7553150   -3.1902311    1.3608549
 N    0.7480557    0.9348111    0.8551814
 N   -0.5313308   -0.3062819   -1.3352098
 C    1.5920148    3.1990981    0.4565287
 H    1.0119675    3.6650623    1.2559826
 H    1.6797201    3.9081276   -0.3642843
 H    2.5879454    3.0055487    0.8582551
 C    0.9309103    1.9230804   -0.0148024
 C    0.5062993    1.8571312   -1.3463057
 H    0.7124061    2.7230711   -1.9572995
 C   -0.2052607    0.8206436   -1.9603298
 C   -0.6538518    1.0190285   -3.3910791
 H   -0.2654741    0.2335584   -4.0414293
 H   -0.3132209    1.9817622   -3.7668559
 H   -1.7428360    0.9836760   -3.4658149
 C    1.1625344    1.0327646    2.2207755
 C    0.2342167    1.4687747    3.1868153
 C    0.6465539    1.5292934    4.5169693
 H   -0.0564078    1.8608561    5.2723474
 C    1.9351165    1.1637273    4.8838582
 H    2.2357849    1.2105551    5.9236815
 C    2.8359043    0.7294348    3.9198162
 H    3.8379184    0.4366123    4.2110123
 C    2.4716225    0.6519277    2.5767682
 C   -1.1731968    1.8512315    2.8089447
 H   -1.7156456    0.9979121    2.3932916
 H   -1.1966655    2.6381107    2.0510938
 H   -1.7191846    2.2070857    3.6827219
 C    3.4550160    0.1548138    1.5505661
 H    4.4150638   -0.0637210    2.0178983
 H    3.6257401    0.8833031    0.7540612
 H    3.0936736   -0.7577538    1.0709709
 C   -1.2855794   -1.3415290   -1.9723663
 C   -2.6856106   -1.3616376   -1.8156758
 C   -3.4015780   -2.3939917   -2.4195134
 H   -4.4791030   -2.4247206   -2.3067304
 C   -2.7540731   -3.3813619   -3.1505953
 H   -3.3263158   -4.1801042   -3.6071004
 C   -1.3723344   -3.3507427   -3.2892242
 H   -0.8696135   -4.1279667   -3.8529544
 C   -0.6122242   -2.3390246   -2.7052071
 C   -3.4023934   -0.3091737   -1.0103740
 H   -3.0904240   -0.3333829    0.0371526
 H   -4.4799542   -0.4694430   -1.0470758
 H   -3.1972166    0.6998780   -1.3762187
 C    0.8867183   -2.3368887   -2.8475158
 H    1.3734481   -2.4200858   -1.8731008
 H    1.2570932   -1.4175629   -3.3078791
 H    1.2118743   -3.1755927   -3.4630091
 I   -0.6358517   -5.2598713    3.3288078
51
 Scheme2_D.xyz   Energy = -1057.90665
Rh   -0.2321516   -0.9154486    0.6549559
 I    0.9293879   -3.2259062    1.2947549
 N    0.6947145    0.8195747    0.9364182
 N   -0.5754069   -0.4131269   -1.2365988
 C    1.6409960    3.0471498    0.5039793
 H    1.1197780    3.5415999    1.3252201
 H    1.7312260    3.7489579   -0.3228731
 H    2.6415175    2.8030253    0.8644956
 C    0.9027901    1.8032415    0.0609261
 C    0.4688456    1.7451645   -1.2640014
 H    0.6961832    2.6006484   -1.8821300
 C   -0.2275034    0.7031072   -1.8772956
 C   -0.5915454    0.8649983   -3.3366800
 H   -0.1344983    0.0813327   -3.9432272
 H   -0.2541934    1.8312638   -3.7065701
 H   -1.6699797    0.7918923   -3.4844275
 C    1.1681781    0.9486880    2.2853219
 C    0.3293239    1.5328139    3.2545203
 C    0.8021893    1.6201323    4.5629864
 H    0.1655060    2.0582974    5.3227795
 C    2.0658467    1.1556986    4.9023927
 H    2.4122068    1.2263772    5.9266840
 C    2.8893841    0.6096505    3.9269533
 H    3.8806479    0.2597281    4.1907450
 C    2.4644935    0.4988889    2.6038749
 C   -1.0402650    2.0549319    2.9118878
 H   -1.7155273    1.2397392    2.6422986
 H   -1.0190965    2.7471555    2.0666340
 H   -1.4688134    2.5800902    3.7657975
 C    3.3821720   -0.0861614    1.5639357
 H    4.3723154   -0.2570487    1.9869824
 H    3.4950988    0.5694659    0.6970553
 H    3.0017341   -1.0417325    1.1964390
 C   -1.2979670   -1.4416335   -1.9297958
 C   -2.7063053   -1.4037493   -1.9366610
 C   -3.3859711   -2.4291812   -2.5917093
 H   -4.4697288   -2.4203203   -2.5977577
 C   -2.6984741   -3.4532778   -3.2296499
 H   -3.2454348   -4.2449249   -3.7279320
 C   -1.3102559   -3.4570415   -3.2374530
 H   -0.7750109   -4.2494821   -3.7475971
 C   -0.5825501   -2.4555087   -2.5959896
 C   -3.4752262   -0.2966896   -1.2665159
 H   -3.3273807   -0.3123859   -0.1847082
 H   -4.5420286   -0.4050840   -1.4629558
 H   -3.1672797    0.6907907   -1.6194653
 C    0.9221095   -2.4820459   -2.6262346
 H    1.3282815   -2.7322098   -1.6432408
 H    1.3485813   -1.5179758   -2.9121587
 H    1.2725612   -3.2309050   -3.3369890
 I   -2.2134750   -1.7025649    2.2525791
73
 Scheme2_E.xyz   Energy = -1371.02653
Rh    0.5366016    0.8037064    0.4338889
 N    2.1746858    1.9324566    0.9855238
 N    1.2847931    0.7101755   -1.5683262
 I   -0.9681231    2.9468793   -0.0008873
 I   -0.3746955    0.6377355    3.0094381
 C    2.9106341    2.6317818    0.1204449
 C    2.7892057    2.5718513   -1.2695396
 H    3.4184857    3.2568208   -1.8154928
 C    2.1192358    1.6253971   -2.0501380
 C   -1.6247630   -0.4870405   -0.2299026
 H   -1.5494667    0.0049855   -1.1905322
 C   -0.7212670   -1.4663027    0.0299503
 H    0.0028090   -1.6698144   -0.7456625
 C    2.4679213    1.6348489   -3.5271617
 H    1.5794480    1.7667741   -4.1444262
 H    2.9286399    0.6919097   -3.8275898
 H    3.1628156    2.4421170   -3.7467751
 C   -0.7907921   -2.5063482    1.1171451
 H   -0.8746475   -2.0379706    2.0970322
 H    0.1555615   -3.0525740    1.1159933
 C   -1.9519425   -3.5292446    0.9560676
 H   -2.1088448   -3.7677321   -0.1007493
 H   -1.6112627   -4.4574855    1.4222643
 C    4.0407957    3.5093011    0.6303485
 H    3.6864244    4.2782084    1.3150716
 H    4.5434528    3.9909912   -0.2053412
 H    4.7730011    2.9122475    1.1768537
 C   -3.9799208   -1.2753169   -0.1292086
 H   -3.5983804   -1.6580605   -1.0800457
 H   -4.8918058   -0.7278279   -0.3820015
 C   -3.2786213   -3.1195977    1.6319946
 H   -3.7297916   -4.0144748    2.0721587
 C   -4.3725446   -2.4620463    0.7736553
 H   -5.1581068   -2.1331174    1.4622023
 H   -4.8362517   -3.2254143    0.1390443
 C   -2.9373473   -0.2891666    0.4728838
 H   -3.2644812    0.7405404    0.3320389
 H   -2.8360431   -0.4371307    1.5462885
 H   -3.0445111   -2.4712437    2.4810438
 C    2.5852769    1.9926741    2.3716992
 C    3.5340183    2.0792779    4.9907913
 C    3.3979646    0.9496284    2.8549144
 C    2.2442453    3.0812883    3.1943361
 C    2.7346125    3.1005376    4.5010272
 C    3.8629277    1.0118598    4.1664318
 H    2.4732348    3.9343652    5.1425067
 H    4.4895030    0.2109863    4.5419531
 H    3.9005897    2.1143787    6.0098223
 C    0.9067012   -0.3468554   -2.4725323
 C    0.2598567   -2.4700146   -4.1743806
 C   -0.1718217   -0.2197649   -3.3652088
 C    1.6839852   -1.5282878   -2.4565530
 C    1.3450757   -2.5738000   -3.3113112
 C   -0.4818811   -1.3014610   -4.1974474
 H    1.9410538   -3.4793086   -3.2997221
 H   -1.3196663   -1.2079215   -4.8796146
 H    0.0031074   -3.2940147   -4.8294576
 C    1.3355237    4.1942597    2.7478396
 H    1.4709399    4.4680716    1.7029702
 H    1.4912997    5.0812322    3.3640211
 H    0.2918680    3.8890537    2.8517754
 C    3.7590940   -0.2335043    1.9961944
 H    4.4887011   -0.8650083    2.5041698
 H    4.1783362    0.0644621    1.0332591
 H    2.8777803   -0.8482024    1.7914973
 C   -0.9809533    1.0459252   -3.5093125
 H   -0.7994604    1.7569787   -2.7078371
 H   -2.0498737    0.8220705   -3.5290639
 H   -0.7483031    1.5405351   -4.4580040
 C    2.8677419   -1.6721494   -1.5350493
 H    3.5848706   -0.8585770   -1.6620682
 H    3.3849866   -2.6132996   -1.7230066
 H    2.5668976   -1.6590704   -0.4847649
48
 TableS5_A.xyz   Energy = -1011.86765
Rh   -0.1698021    1.9942181   -0.8035055
 I    0.3140403    0.8066054    1.6737832
 N    0.7322782    3.7527497   -0.3244131
 N   -0.4559869    2.7183505   -2.6817518
 C    2.4273653    5.4944441   -0.7128934
 H    1.8722964    6.3816966   -0.3952283
 H    3.0997059    5.7939432   -1.5144062
 H    3.0273709    5.1643274    0.1375418
 C    1.4908953    4.4046653   -1.1937561
 C    1.4440624    4.1824109   -2.5779324
 H    2.1466781    4.7420497   -3.1778540
 C    0.4390038    3.4944400   -3.2744575
 C    0.3705169    3.7230535   -4.7706150
 H    0.2664037    2.7839373   -5.3173235
 H    1.2712061    4.2264145   -5.1166145
 H   -0.4842246    4.3517425   -5.0356365
Rh   -0.6948272   -1.7246833    1.0901585
 N   -1.2749928   -3.5834862    0.5044535
 C   -0.6352429   -4.6712007    0.9106148
 C   -0.8457572   -5.9865501    0.1886856
 H   -0.7500682   -5.8725513   -0.8927881
 H   -0.1171006   -6.7215802    0.5249504
 H   -1.8421259   -6.3919551    0.3869116
 C    0.2083119   -4.6978833    2.0307761
 H    0.7109425   -5.6329934    2.2308716
 C    0.2855664   -3.7209802    3.0351774
 N   -0.2271921   -2.5064183    2.9087988
 C    0.9436352   -4.1336985    4.3358402
 H    0.2027089   -4.2665298    5.1292996
 H    1.4663534   -5.0799006    4.2102746
 H    1.6592605   -3.3846601    4.6804021
 I   -1.1445685   -0.5478355   -1.3983075
 C   -0.2869714   -1.6459060    4.0927236
 H    0.6918720   -1.2173594    4.3341877
 H   -0.6483817   -2.1966182    4.9647494
 H   -0.9735808   -0.8263455    3.9067986
 C   -2.2967721   -3.7231600   -0.5359681
 H   -1.8520101   -3.8308770   -1.5312107
 H   -2.9240356   -2.8375302   -0.5448564
 H   -2.9382868   -4.5872770   -0.3474815
 C    0.7028847    4.2206035    1.0632475
 H    1.5995246    3.9167766    1.6143823
 H   -0.1589030    3.7957877    1.5676525
 H    0.6187116    5.3090426    1.1124138
 C   -1.5891014    2.2300715   -3.4713430
 H   -1.2988966    1.4075971   -4.1339495
 H   -2.0210174    3.0287799   -4.0795284
 H   -2.3617495    1.8642721   -2.8028743
48
 TableS5_B.xyz   Energy = -1011.85276
Rh    1.5005179    0.8048016   -0.3244534
 I    3.3215819   -1.1836174    0.0701097
 N    1.2126897    2.7305158    0.0278120
 N    0.6203484    0.9479173   -2.0951905
 C    0.2938305    4.9877888   -0.1668248
 H   -0.1679648    4.9867268    0.8233086
 H   -0.3407154    5.5581884   -0.8419956
 H    1.2527944    5.5053172   -0.0814619
 C    0.4771200    3.5756098   -0.6728935
 C   -0.1296300    3.2287064   -1.8873895
 H   -0.7048696    4.0019402   -2.3740742
 C   -0.0160709    2.0144046   -2.5705291
 C   -0.6506038    1.9347274   -3.9436143
 H    0.0917158    1.6974931   -4.7094314
 H   -1.1133390    2.8844899   -4.2025373
 H   -1.4187669    1.1584230   -3.9867978
Rh   -0.2449528   -0.3127050    1.2830672
 N    0.3250178   -1.7609241    2.4894109
 C    0.0955410   -3.0522036    2.3101476
 C    0.7409539   -4.0409891    3.2543830
 H    0.4597696   -3.8441886    4.2913603
 H    0.4420334   -5.0566734    3.0051991
 H    1.8299689   -3.9784813    3.1907413
 C   -0.7098114   -3.5680283    1.2862911
 H   -0.8282473   -4.6409274    1.2706160
 C   -1.3835791   -2.8573179    0.2910621
 N   -1.2936997   -1.5416011    0.1394261
 C   -2.2606444   -3.6421427   -0.6595925
 H   -1.9341334   -3.5150401   -1.6946026
 H   -2.2268540   -4.7026702   -0.4202837
 H   -3.3009127   -3.3124878   -0.6020672
 I   -1.4174391    1.6283892    2.7525611
 C   -2.1477865   -0.8404828   -0.8154848
 H   -3.2036128   -0.9261143   -0.5417366
 H   -2.0130747   -1.2212554   -1.8315845
 H   -1.8865090    0.2166231   -0.8158888
 C    1.1942165   -1.2999230    3.5722462
 H    0.7949190   -1.5915745    4.5475755
 H    1.2408120   -0.2134441    3.5494306
 H    2.2086691   -1.6868161    3.4537749
 C    0.7507933   -0.2541998   -2.9220118
 H    1.4047687   -0.0734716   -3.7806745
 H   -0.2181221   -0.6024581   -3.2916846
 H    1.1968437   -1.0443783   -2.3253078
 C    1.8950252    3.1563947    1.2468454
 H    2.5899698    3.9773490    1.0474139
 H    2.4826528    2.3183892    1.6286164
 H    1.1887861    3.4499206    2.0267138
48
 TableS5_C.xyz   Energy = -1011.86009
Rh    1.3980619    1.3582281    0.5970431
 I    3.7604630    0.0833329    1.0030328
 N    0.7061236    3.1971279    0.1288045
 N    1.0805257    0.6943616   -1.2795782
 C   -0.4231595    4.9439316   -1.2010099
 H   -1.0876652    5.2140039   -0.3782077
 H   -0.9826145    5.0143505   -2.1315717
 H    0.3741938    5.6910855   -1.2323715
 C    0.1379699    3.5466494   -1.0293423
 C    0.0480251    2.7008899   -2.1294865
 H   -0.4145886    3.1197855   -3.0108584
 C    0.5264778    1.3849986   -2.2601537
 C    0.3680941    0.7550741   -3.6313839
 H    1.3156199    0.3553425   -3.9969472
 H    0.0110832    1.4934609   -4.3460031
 H   -0.3470088   -0.0717508   -3.6155926
Rh   -0.0770900   -0.3725382    1.8293269
 N    0.4066331   -2.2250111    2.3179949
 C   -0.0053660   -3.3221898    1.6876669
 C    0.5831625   -4.6608583    2.0810205
 H    0.3700364   -4.8969471    3.1264481
 H    0.1677713   -5.4543049    1.4635235
 H    1.6689796   -4.6673259    1.9633192
 C   -0.9777532   -3.3328894    0.6795522
 H   -1.2297319   -4.3010387    0.2724398
 C   -1.6985811   -2.2443196    0.1787215
 N   -1.4691735   -0.9981274    0.5669505
 C   -2.7941498   -2.5239774   -0.8262684
 H   -2.6553829   -1.9466436   -1.7435435
 H   -2.8133244   -3.5801775   -1.0868395
 H   -3.7752306   -2.2578954   -0.4235293
 I    1.0390516    1.5355036    3.4791712
 C   -2.2843358    0.0964959    0.0453287
 H   -3.3495478   -0.0679727    0.2315276
 H   -2.1308570    0.2453471   -1.0281906
 H   -1.9960360    1.0203170    0.5461614
 C    1.4510676   -2.3505833    3.3425674
 H    1.1349356   -3.0334415    4.1357635
 H    1.6358377   -1.3771590    3.7818412
 H    2.3901272   -2.7081561    2.9132158
 C    1.4862048   -0.6918556   -1.5552413
 H    2.4437435   -0.7169156   -2.0823439
 H    0.7342566   -1.2126286   -2.1502205
 H    1.6095331   -1.2210700   -0.6192550
 C    0.8769488    4.2445799    1.1445008
 H    1.2455016    5.1687258    0.6948767
 H    1.6023109    3.9175581    1.8790640
 H   -0.0611434    4.4546272    1.6680767
48
 TableS5_D.xyz   Energy = -1011.85344
Rh    1.3218056    0.8380971    0.0403408
 I    3.4050623   -0.4485453    1.2259873
 N    1.2399298    2.7945895    0.0572616
 N    0.5486106    0.7888924   -1.7868376
 C    0.4269535    5.0421550   -0.4702884
 H   -0.0753989    5.1996822    0.4873046
 H   -0.1455400    5.5454772   -1.2465274
 H    1.4089210    5.5162734   -0.4073394
 C    0.5434870    3.5653594   -0.7707925
 C   -0.0748259    3.0916191   -1.9338261
 H   -0.5981059    3.8235890   -2.5309905
 C   -0.0126485    1.7941567   -2.4481622
 C   -0.5833993    1.5535650   -3.8280557
 H    0.1907948    1.2103595   -4.5191857
 H   -1.0114176    2.4699459   -4.2288860
 H   -1.3658387    0.7904785   -3.8135717
Rh   -0.4743995   -0.2434833    1.4872320
 N    0.1763996   -1.8117057    2.4631126
 C    0.1672434   -3.0681466    2.0295164
 C    0.9199409   -4.1164889    2.8164722
 H    0.5664245   -4.1728340    3.8483045
 H    0.7979954   -5.0965539    2.3599934
 H    1.9861755   -3.8794891    2.8474381
 C   -0.5250643   -3.4936054    0.8898288
 H   -0.4657059   -4.5469852    0.6591615
 C   -1.3482631   -2.7191783    0.0684956
 N   -1.4550606   -1.4036485    0.2051915
 C   -2.1639412   -3.4301106   -0.9883871
 H   -1.9453645   -3.0504510   -1.9895596
 H   -1.9550315   -4.4976183   -0.9769979
 H   -3.2347515   -3.2921872   -0.8167619
 I   -1.0157261    2.0053152    2.9208492
 C   -2.4179779   -0.6539289   -0.5989294
 H   -3.4451809   -0.9413773   -0.3555727
 H   -2.2629553   -0.7992000   -1.6722536
 H   -2.3093870    0.4083337   -0.3823435
 C    0.8440609   -1.4877018    3.7306264
 H    0.3333408   -1.9869126    4.5594929
 H    0.7836889   -0.4161782    3.8932771
 H    1.8960405   -1.7725365    3.7168873
 C    0.6928983   -0.5207791   -2.4199353
 H    1.3779426   -0.4730588   -3.2717457
 H   -0.2642984   -0.9196382   -2.7675045
 H    1.1098996   -1.2197631   -1.6956621
 C    1.9571809    3.3999922    1.1863686
 H    2.7524110    4.0539777    0.8160836
 H    2.4158177    2.6092184    1.7731943
 H    1.2872572    3.9610288    1.8376965
48
 TableS5_F.xyz   Energy = -1011.86376
Rh    1.7136518   -0.3654402   -0.2137098
 I    2.0296506   -3.1265323    0.2185754
 N    2.9229587   -0.1161058   -1.8333999
 N    0.8054621    1.3977258   -0.5783856
 C    3.7329477    0.8396215   -3.9610354
 H    3.4053842    1.5916111   -4.6759028
 H    3.7225715   -0.1327206   -4.4568827
 H    4.7706334    1.0602146   -3.6959472
 C    2.8340315    0.8535892   -2.7389073
 C    1.9492170    1.9281836   -2.6343234
 H    1.9898158    2.6535894   -3.4334925
 C    1.0348604    2.2007151   -1.6085559
 C    0.2561889    3.4958088   -1.7307405
 H    0.4037849    4.1331994   -0.8562283
 H   -0.8171283    3.3088017   -1.8166365
 H    0.5743977    4.0487265   -2.6120605
Rh    0.1215948   -1.6281131    1.6040366
 N   -1.0612336   -0.6889048    2.9426611
 C   -2.2757033   -0.2192777    2.6954877
 C   -2.9921721    0.6173344    3.7354141
 H   -2.3531017    1.4092316    4.1314791
 H   -3.8812333    1.0735314    3.3040829
 H   -3.3121949    0.0034385    4.5822930
 C   -2.9607419   -0.4811340    1.5059950
 H   -3.9110191    0.0169685    1.3794459
 C   -2.6349248   -1.4488039    0.5414166
 N   -1.5197255   -2.1676698    0.5480082
 C   -3.6832881   -1.6823578   -0.5321040
 H   -4.2054305   -2.6315143   -0.3835609
 H   -4.4282101   -0.8893107   -0.5033557
 H   -3.2419975   -1.7037537   -1.5300211
 I    2.4444784   -0.0672532    2.3164873
 C   -1.4024301   -3.2604362   -0.4237456
 H   -0.9936692   -2.9065425   -1.3757676
 H   -2.3682053   -3.7327076   -0.6093409
 H   -0.7277016   -4.0147429   -0.0369356
 C   -0.4903148   -0.5094843    4.2799136
 H   -1.2349868   -0.6888567    5.0582265
 H   -0.0770948    0.4971664    4.4102123
 H    0.3173469   -1.2202163    4.4245618
 C   -0.1492873    1.8451772    0.4392601
 H   -0.3084344    1.0433445    1.1484570
 H   -1.1142303    2.0934069   -0.0094070
 H    0.2227670    2.7219363    0.9796861
 C    4.0115340   -1.0927051   -1.9775909
 H    4.9218638   -0.6268130   -2.3589748
 H    3.7245794   -1.9079455   -2.6500135
 H    4.2347387   -1.5239801   -1.0086744
100
 TableS6_Aprime_singlet_b-p_SVP.xyz   Energy = -2092.71129
Rh    2.0644448   -0.0015002   -0.4450024
 I   -0.3626165    0.0121198   -1.6835274
 C    6.1809821    0.1765835    1.1984084
 H    7.1522085    0.1615033    0.6631887
 H    6.1702026   -0.6621477    1.9276907
 H    6.1272905    1.1107212    1.7987911
 C    5.0265394    0.0792986    0.2125145
 C    5.3604008   -0.0094191   -1.1542783
 H    6.4351403   -0.0131322   -1.3853717
 C    4.4935092   -0.0916135   -2.2629076
 C    5.1399177   -0.1877514   -3.6366735
 N    3.7546070    0.0824478    0.6666722
 N    3.1471964   -0.0866180   -2.1538163
 C    3.6039639    0.1745709    2.0950406
 C    3.5762611   -1.0179320    2.8666597
 C    3.4690837   -0.9010205    4.2669887
 H    3.4417222   -1.8194781    4.8775642
 C    3.3894090    0.3549283    4.8863302
 H    3.3051348    0.4258929    5.9832414
 C    3.6399458   -2.3700729    2.1971217
 H    2.8313642   -2.4714355    1.4373715
 H    3.5336811   -3.1883105    2.9403334
 H    4.5989226   -2.5255812    1.6522010
 C    2.4219246   -0.1669547   -3.3943293
 C    2.0863009    1.0320930   -4.0784968
 C    1.4120464    0.9273537   -5.3115325
 H    1.1418254    1.8510176   -5.8509650
 C    1.0771812   -0.3231794   -5.8513695
 H    0.5487864   -0.3848269   -6.8169575
 C    2.4276255    2.3783976   -3.4854832
 H    1.9993111    2.4773262   -2.4616636
 H    2.0341152    3.2031565   -4.1164204
 H    3.5266327    2.5249749   -3.3774162
 H    6.2453320   -0.1832650   -3.5478038
 H    4.8357284   -1.1158366   -4.1675024
 H    4.8383410    0.6578935   -4.2920502
 C    3.5029448    1.4553526    2.7011312
 C    3.3974490    1.5198795    4.1046691
 H    3.3148254    2.5083642    4.5877065
 C    3.4851096    2.7069953    1.8567385
 H    2.6609187    2.6627515    1.1077038
 H    3.3455128    3.6110735    2.4862799
 H    4.4259252    2.8364343    1.2746785
 C    2.0733767   -1.4423495   -3.9137604
 C    1.3992970   -1.4946563   -5.1499396
 H    1.1193752   -2.4788099   -5.5626695
 C    2.3986295   -2.7012453   -3.1459117
 H    1.9597738   -2.6608411   -2.1222488
 H    2.0044422   -3.5993681   -3.6667306
 H    3.4953052   -2.8390304   -3.0077308
Rh   -2.0640042   -0.0004635    0.4451709
 I    0.3631910   -0.0139530    1.6832262
 C   -6.1810556    0.1741012   -1.1976214
 C   -5.0262039    0.0841102   -0.2114231
 C   -5.3596911    0.0028248    1.1559036
 H   -6.4343134    0.0042786    1.3875038
 C   -4.4926515   -0.0814264    2.2642591
 C   -5.1388331   -0.1712316    3.6385380
 H   -6.2442005   -0.1552333    3.5506047
 H   -4.8439073   -1.1026727    4.1687378
 H   -4.8278303    0.6709035    4.2939443
 N   -3.7544229    0.0847934   -0.6660344
 N   -3.1464312   -0.0858140    2.1543171
 C   -3.6045544    0.1678433   -2.0950237
 C   -3.5086703    1.4449539   -2.7097638
 C   -3.4044141    1.5004371   -4.1138270
 H   -3.3257089    2.4859466   -4.6035638
 C   -3.3924361    0.3302768   -4.8876073
 H   -3.3091154    0.3941512   -5.9850184
 C   -3.4952922    2.7023466   -1.8737836
 H   -2.6721846    2.6654626   -1.1232443
 H   -3.3571391    3.6024822   -2.5092729
 H   -4.4373942    2.8333921   -1.2941329
 C   -2.4210956   -0.1752569    3.3941986
 C   -2.0843391   -1.4552404    3.9101320
 C   -1.4099280   -1.5172150    5.1456916
 H   -1.1392572   -2.5050675    5.5557346
 C   -1.0759618   -0.3506832    5.8497599
 H   -0.5473669   -0.4198519    6.8147227
 C   -2.4219816   -2.7090032    3.1392190
 H   -1.9819305   -2.6707922    2.1159749
 H   -2.0373491   -3.6122818    3.6582414
 H   -3.5198727   -2.8352387    2.9998607
 H   -7.1520512    0.1608492   -0.6620689
 H   -6.1689797   -0.6693563   -1.9214522
 H   -6.1291717    1.1043451   -1.8041154
 C   -3.5727944   -1.0297083   -2.8586342
 C   -3.4668315   -0.9218202   -4.2597475
 H   -3.4363277   -1.8442877   -4.8641176
 C   -3.6311045   -2.3775259   -2.1799636
 H   -2.8228905   -2.4698717   -1.4185086
 H   -3.5203253   -3.2002310   -2.9175035
 H   -4.5901043   -2.5337898   -1.6350085
 C   -2.0735822    1.0187161    4.0811753
 C   -1.3992555    0.9043298    5.3133216
 H   -1.1196066    1.8239418    5.8548134
 C   -2.4026126    2.3696882    3.4919580
 H   -1.9751580    2.4667961    2.4676029
 H   -1.9999045    3.1889809    4.1241591
 H   -3.5003016    2.5273097    3.3861991
100
 TableS6_Aprime_singlet_b-p_TZVP.xyz   Energy = -2094.71593
Rh    2.0460769   -0.0107461   -0.4506357
 I   -0.3674996   -0.0257737   -1.6677782
 C    6.1152551    0.9066694    1.0112839
 H    7.0696977    0.8441112    0.4752296
 H    6.1905378    0.3065839    1.9292272
 H    5.9639171    1.9482364    1.3304375
 C    4.9818292    0.4337831    0.1208203
 C    5.3229906    0.0169027   -1.1741416
 H    6.3862161    0.0262036   -1.4090342
 C    4.4750475   -0.4098666   -2.2067074
 C    5.1356401   -0.8666026   -3.4936125
 N    3.7196620    0.4295629    0.5873234
 N    3.1340076   -0.4280019   -2.0983032
 C    3.5505999    0.8772888    1.9461760
 C    3.6589304   -0.0601207    2.9973233
 C    3.5178893    0.4020143    4.3137485
 H    3.5931384   -0.3144829    5.1348017
 C    3.2740061    1.7489512    4.5826868
 H    3.1643173    2.0903281    5.6135584
 C    3.9077799   -1.5188070    2.7123266
 H    3.1693385   -1.9098127    1.9958927
 H    3.8500096   -2.1096896    3.6358100
 H    4.8992860   -1.6881271    2.2625940
 C    2.4157334   -0.8821375   -3.2616653
 C    2.0576317    0.0535549   -4.2575423
 C    1.3839664   -0.4150975   -5.3946876
 H    1.0962611    0.2997763   -6.1688478
 C    1.0708423   -1.7665896   -5.5413196
 H    0.5438748   -2.1129951   -6.4321709
 C    2.3798768    1.5170126   -4.0982255
 H    2.0029621    1.8989456   -3.1373170
 H    1.9311985    2.1032869   -4.9108032
 H    3.4656420    1.7037275   -4.1044736
 H    6.2259374   -0.7869238   -3.4089861
 H    4.8806693   -1.9113014   -3.7239271
 H    4.8078309   -0.2678481   -4.3552313
 C    3.2896530    2.2425767    2.1966814
 C    3.1544711    2.6564837    3.5284453
 H    2.9460852    3.7088829    3.7348912
 C    3.1342277    3.2202901    1.0620368
 H    2.3598735    2.8741253    0.3582217
 H    2.8555480    4.2134068    1.4385844
 H    4.0612390    3.3253758    0.4764147
 C    2.0946734   -2.2521251   -3.3843052
 C    1.4190934   -2.6724652   -4.5376231
 H    1.1596163   -3.7286256   -4.6411559
 C    2.4453699   -3.2283465   -2.2926506
 H    2.0298458   -2.8938269   -1.3281178
 H    2.0528189   -4.2277591   -2.5225511
 H    3.5339960   -3.3142422   -2.1482200
Rh   -2.0461374   -0.0121020    0.4506361
 I    0.3669948   -0.0184900    1.6679783
 C   -6.1154941    0.9036607   -1.0110041
 C   -4.9819630    0.4304908   -0.1209219
 C   -5.3229797    0.0128234    1.1737818
 H   -6.3862163    0.0211656    1.4085485
 C   -4.4747925   -0.4135468    2.2062504
 C   -5.1351687   -0.8719195    3.4926330
 H   -6.2255098   -0.7930846    3.4078837
 H   -4.8793880   -1.9165957    3.7220350
 H   -4.8080384   -0.2737252    4.3548526
 N   -3.7197970    0.4269448   -0.5873761
 N   -3.1337132   -0.4300535    2.0980980
 C   -3.5510088    0.8756900   -1.9459647
 C   -3.2900653    2.2410922   -2.1955741
 C   -3.1551507    2.6558935   -3.5270863
 H   -2.9468636    3.7084229   -3.7328517
 C   -3.2749512    1.7491234   -4.5819350
 H   -3.1655462    2.0912209   -5.6125986
 C   -3.1345609    3.2181479   -1.0603921
 H   -2.3594958    2.8721198   -0.3573224
 H   -2.8568303    4.2116847   -1.4365115
 H   -4.0612485    3.3222171   -0.4740929
 C   -2.4153108   -0.8839170    3.2615281
 C   -2.0922756   -2.2534628    3.3835074
 C   -1.4166413   -2.6734448    4.5369165
 H   -1.1557603   -3.7292890    4.6400207
 C   -1.0701980   -1.7676481    5.5412974
 H   -0.5432185   -2.1138004    6.4322359
 C   -2.4407746   -3.2296624    2.2911560
 H   -2.0204666   -2.8968593    1.3281462
 H   -2.0513810   -4.2297358    2.5233674
 H   -3.5289063   -3.3131353    2.1421588
 H   -7.0699234    0.8401279   -0.4750622
 H   -6.1904680    0.3045419   -1.9295665
 H   -5.9646141    1.9456069   -1.3290475
 C   -3.6595411   -0.0609823   -2.9977172
 C   -3.5189103    0.4020606   -4.3138608
 H   -3.5944624   -0.3138454   -5.1353808
 C   -3.9082775   -1.5198576   -2.7137364
 H   -3.1700360   -1.9113160   -1.9973937
 H   -3.8501358   -2.1100954   -3.6376072
 H   -4.8998847   -1.6895827   -2.2644252
 C   -2.0590269    0.0517376    4.2580629
 C   -1.3853147   -0.4165692    5.3953130
 H   -1.0991220    0.2982750    6.1700444
 C   -2.3833082    1.5148147    4.0994678
 H   -2.0076275    1.8976716    3.1384720
 H   -1.9347784    2.1013740    4.9119218
 H   -3.4693221    1.7000472    4.1066331
100
 TableS6_Aprime_triplet_b-p_TZVP.xyz   Energy = -2094.71842
Rh    2.0525575    0.0250819   -0.4599555
 I   -0.3813095    0.0670073   -1.7066157
 C    6.1004120   -1.0624510    0.9397362
 H    7.0539864   -1.0071332    0.4013826
 H    5.9155741   -2.1115912    1.2130276
 H    6.1991100   -0.5066512    1.8829988
 C    4.9793803   -0.5138412    0.0776824
 C    5.3289320   -0.0421566   -1.1957035
 H    6.3909709   -0.0653790   -1.4346516
 C    4.4880031    0.4573118   -2.2006968
 C    5.1542092    0.9711856   -3.4627646
 N    3.7199490   -0.4965140    0.5504503
 N    3.1481694    0.4960121   -2.0887997
 C    3.5398366   -0.9977206    1.8886368
 C    3.2306673   -2.3619933    2.0816687
 C    3.0864407   -2.8278196    3.3951334
 H    2.8428868   -3.8803081    3.5576647
 C    3.2422787   -1.9711309    4.4864244
 H    3.1250962   -2.3524521    5.5023832
 C    3.0383487   -3.2845882    0.9069661
 H    2.2747459   -2.8834381    0.2208651
 H    2.7253224   -4.2821863    1.2422090
 H    3.9600887   -3.3974309    0.3145842
 C    2.4334520    1.0198420   -3.2241478
 C    2.1255512    2.3971347   -3.2739532
 C    1.4531587    2.8839076   -4.4026106
 H    1.2051958    3.9467367   -4.4510163
 C    1.0945266    2.0352039   -5.4514981
 H    0.5703830    2.4330610   -6.3222844
 C    2.4887596    3.3122354   -2.1342722
 H    2.0643569    2.9389975   -1.1879694
 H    2.1126251    4.3278156   -2.3151588
 H    3.5781119    3.3731733   -1.9835489
 H    6.2432291    0.8707529   -3.3842443
 H    4.8164167    0.4239987   -4.3542363
 H    4.9144406    2.0303239   -3.6365419
 C    3.6852477   -0.1103522    2.9782212
 C    3.5335218   -0.6232923    4.2741964
 H    3.6386204    0.0539311    5.1248124
 C    3.9816931    1.3499497    2.7541515
 H    3.2483634    1.7967868    2.0656017
 H    3.9535819    1.9010688    3.7032469
 H    4.9733978    1.5059129    2.3003726
 C    2.0644485    0.1407927   -4.2667774
 C    1.3948857    0.6748364   -5.3767771
 H    1.1005639    0.0045205   -6.1874735
 C    2.3696042   -1.3325013   -4.1828805
 H    1.9811181   -1.7590969   -3.2455473
 H    1.9180933   -1.8701226   -5.0269049
 H    3.4529775   -1.5322695   -4.1934666
Rh   -2.0526503    0.0210222    0.4599964
 I    0.3811240    0.0666297    1.7066784
 C   -6.0983845   -1.0738931   -0.9400189
 C   -4.9784337   -0.5233028   -0.0778259
 C   -5.3288966   -0.0526460    1.1956898
 H   -6.3908927   -0.0779448    1.4346179
 C   -4.4889253    0.4481470    2.2008295
 C   -5.1561053    0.9604721    3.4630100
 H   -6.2449425    0.8581343    3.3844132
 H   -4.8173851    0.4136280    4.3543412
 H   -4.9182204    2.0199845    3.6370924
 N   -3.7190439   -0.5033725   -0.5506004
 N   -3.1491683    0.4893345    2.0889973
 C   -3.5379286   -1.0038341   -1.8889272
 C   -3.6850719   -0.1164391   -2.9782570
 C   -3.5322661   -0.6286921   -4.2743773
 H   -3.6386789    0.0485693   -5.1247993
 C   -3.2383193   -1.9758827   -4.4869899
 H   -3.1203284   -2.3566676   -5.5030566
 C   -3.9844730    1.3431974   -2.7537765
 H   -3.2522382    1.7912611   -2.0648646
 H   -3.9571943    1.8946966   -3.7026751
 H   -4.9766170    1.4970282   -2.3002347
 C   -2.4354080    1.0142142    3.2244573
 C   -2.0647395    0.1355965    4.2668633
 C   -1.3960690    0.6706016    5.3769360
 H   -1.1004822    0.0006385    6.1874638
 C   -1.0981250    2.0314873    5.4519201
 H   -0.5745935    2.4300841    6.3227359
 C   -2.3672518   -1.3382257    4.1826590
 H   -1.9780341   -1.7639306    3.2452244
 H   -1.9147581   -1.8752184    5.0265565
 H   -3.4502688   -1.5399302    4.1932338
 H   -7.0520689   -1.0205849   -0.4016512
 H   -5.9114807   -2.1226074   -1.2135581
 H   -6.1981691   -0.5180641   -1.8831519
 C   -3.2260291   -2.3674310   -2.0823490
 C   -3.0808204   -2.8325825   -3.3959443
 H   -2.8351605   -3.8845344   -3.5587774
 C   -3.0319048   -3.2899751   -0.9079045
 H   -2.2691077   -2.8875044   -0.2216799
 H   -2.7168963   -4.2868566   -1.2434186
 H   -3.9534287   -3.4047962   -0.3155720
 C   -2.1299980    2.3920515    3.2745532
 C   -1.4583543    2.8797770    4.4032446
 H   -1.2122521    3.9430300    4.4518450
 C   -2.4952171    3.3067747    2.1352100
 H   -2.0731503    2.9328887    1.1881335
 H   -2.1182700    4.3222787    2.3148186
 H   -3.5849028    3.3682275    1.9869700
100
 TableS6_Aprime.xyz   Energy = -2092.98924
Rh    2.0646086    0.0438833   -0.4634676
 I   -0.3890182    0.1076972   -1.7306712
 C    6.1244222   -1.0772054    0.9112497
 H    7.0626361   -1.0294451    0.3619184
 H    5.9377024   -2.1168203    1.1865025
 H    6.2396596   -0.5217305    1.8429354
 C    4.9925071   -0.5250904    0.0652765
 C    5.3425917   -0.0598004   -1.2037761
 H    6.3951440   -0.0934735   -1.4414333
 C    4.5106407    0.4439150   -2.2056027
 C    5.2005445    0.9383294   -3.4630989
 N    3.7507452   -0.5065746    0.5501313
 N    3.1825446    0.5074145   -2.1094681
 C    3.5768186   -1.0013309    1.8900234
 C    3.2507355   -2.3528877    2.0909349
 C    3.1065605   -2.8118511    3.3999633
 H    2.8534768   -3.8529238    3.5675413
 C    3.2758778   -1.9583608    4.4827616
 H    3.1574542   -2.3318322    5.4931083
 C    3.0428501   -3.2863549    0.9275608
 H    2.2358317   -2.9307553    0.2814516
 H    2.7878972   -4.2867402    1.2792651
 H    3.9339819   -3.3655775    0.2991172
 C    2.4795882    1.0308100   -3.2505141
 C    2.1808073    2.4022637   -3.3086618
 C    1.5147684    2.8878787   -4.4336526
 H    1.2769116    3.9444209   -4.4888215
 C    1.1499753    2.0415299   -5.4729737
 H    0.6305062    2.4358799   -6.3383772
 C    2.5516198    3.3297665   -2.1815362
 H    2.0844832    3.0127048   -1.2453564
 H    2.2285500    4.3480203   -2.4009977
 H    3.6299590    3.3484022   -2.0018825
 H    6.2791240    0.8287509   -3.3684951
 H    4.8725790    0.3878376   -4.3459224
 H    4.9747994    1.9902621   -3.6469367
 C    3.7388637   -0.1200731    2.9727339
 C    3.5860086   -0.6227200    4.2654053
 H    3.7039045    0.0490688    5.1083966
 C    4.0565170    1.3362396    2.7532277
 H    3.3212039    1.8036104    2.0945087
 H    4.0582939    1.8736260    3.7020023
 H    5.0343518    1.4788718    2.2844930
 C    2.1067763    0.1571595   -4.2864697
 C    1.4430429    0.6868386   -5.3936569
 H    1.1462612    0.0214634   -6.1967626
 C    2.3989116   -1.3187054   -4.2060986
 H    1.9750032   -1.7530028   -3.2978127
 H    1.9748717   -1.8389941   -5.0654433
 H    3.4723762   -1.5262057   -4.1832858
Rh   -2.0644503    0.0398703    0.4638851
 I    0.3890985    0.1086303    1.7311756
 C   -6.1220557   -1.0882929   -0.9117298
 C   -4.9911596   -0.5349094   -0.0651915
 C   -5.3421600   -0.0715007    1.2042807
 H   -6.3946174   -0.1077818    1.4420001
 C   -4.5113079    0.4336315    2.2063224
 C   -5.2022720    0.9254557    3.4642241
 H   -6.2807243    0.8151020    3.3689107
 H   -4.8742859    0.3736729    4.3462377
 H   -4.9774783    1.9772125    3.6500230
 N   -3.7494321   -0.5134310   -0.5500844
 N   -3.1834062    0.5005263    2.1100509
 C   -3.5746621   -1.0067570   -1.8904061
 C   -3.7382080   -0.1248937   -2.9723826
 C   -3.5846585   -0.6262685   -4.2654595
 H   -3.7036752    0.0460099   -5.1078916
 C   -3.2724377   -1.9612375   -4.4839202
 H   -3.1535288   -2.3337255   -5.4945640
 C   -4.0581167    1.3307341   -2.7516702
 H   -3.3232782    1.7987242   -2.0928326
 H   -4.0610576    1.8688791   -3.7000399
 H   -5.0360092    1.4714652   -2.2824764
 C   -2.4816755    1.0259454    3.2509270
 C   -2.1062890    0.1535784    4.2870202
 C   -1.4437333    0.6853651    5.3939262
 H   -1.1449519    0.0210139    6.1971267
 C   -1.1542801    2.0408468    5.4728306
 H   -0.6356322    2.4368181    6.3380016
 C   -2.3944194   -1.3230905    4.2071380
 H   -1.9703205   -1.7563292    3.2984601
 H   -1.9680009   -1.8420811    5.0660962
 H   -3.4673197   -1.5335775    4.1855653
 H   -7.0601888   -1.0439546   -0.3619140
 H   -5.9329005   -2.1268815   -1.1892028
 H   -6.2390650   -0.5311637   -1.8422199
 C   -3.2463951   -2.3576234   -2.0924358
 C   -3.1016314   -2.8153219   -3.4018324
 H   -2.8469080   -3.8558528   -3.5702762
 C   -3.0369052   -3.2916737   -0.9298375
 H   -2.2304123   -2.9352935   -0.2835148
 H   -2.7803572   -4.2913434   -1.2823630
 H   -3.9278513   -3.3728402   -0.3013732
 C   -2.1866124    2.3982278    3.3086885
 C   -1.5216211    2.8859449    4.4333960
 H   -1.2865867    3.9431368    4.4882332
 C   -2.5604311    3.3244877    2.1815297
 H   -2.0942841    3.0075686    1.2448386
 H   -2.2385477    4.3433436    2.3998746
 H   -3.6390673    3.3414441    2.0035219
100
 TableS6_Cprime.xyz   Energy = -2092.98999
Rh    2.0659381   -0.0281459   -0.4575274
 I   -0.3829494   -0.0695237   -1.7251473
 C    6.1367460    1.0288056    0.9371664
 H    7.0762966    0.9694031    0.3912552
 H    6.2397833    0.4669458    1.8665125
 H    5.9649761    2.0698488    1.2169690
 C    4.9997722    0.4984473    0.0840139
 C    5.3472685    0.0362442   -1.1869333
 H    6.4009739    0.0564943   -1.4210262
 C    4.5115145   -0.4470751   -2.1955870
 C    5.1986347   -0.9386330   -3.4557723
 N    3.7560670    0.4958566    0.5641347
 N    3.1822419   -0.4935277   -2.1041033
 C    3.5841740    0.9865204    1.9058203
 C    3.7273258    0.0976923    2.9849878
 C    3.5755344    0.5963105    4.2793606
 H    3.6782246   -0.0814121    5.1195667
 C    3.2851868    1.9355088    4.5017886
 H    3.1672842    2.3058040    5.5133441
 C    4.0242861   -1.3620904    2.7598765
 H    3.2844220   -1.8156242    2.0965831
 H    4.0152556   -1.9037674    3.7062108
 H    5.0014477   -1.5167329    2.2935458
 C    2.4765104   -0.9988041   -3.2516646
 C    2.1157248   -0.1122025   -4.2807674
 C    1.4491762   -0.6249313   -5.3943036
 H    1.1615246    0.0506554   -6.1922122
 C    1.1421341   -1.9756775   -5.4864909
 H    0.6207833   -2.3568113   -6.3566775
 C    2.4239421    1.3595890   -4.1870161
 H    2.0080420    1.7897299   -3.2731024
 H    2.0028673    1.8926734   -5.0400103
 H    3.4997653    1.5550937   -4.1658962
 H    6.2783188   -0.8449056   -3.3567455
 H    4.9590023   -1.9854030   -3.6510565
 H    4.8812477   -0.3746993   -4.3340014
 C    3.2781880    2.3420521    2.1118554
 C    3.1347800    2.7968454    3.4224038
 H    2.8971225    3.8409130    3.5938439
 C    3.0897248    3.2842014    0.9521979
 H    2.2761536    2.9470516    0.3044492
 H    2.8544357    4.2879949    1.3077854
 H    3.9824474    3.3482276    0.3243710
 C    2.1630259   -2.3664097   -3.3227017
 C    1.4950039   -2.8349818   -4.4536725
 H    1.2459561   -3.8883652   -4.5187080
 C    2.5202654   -3.3074656   -2.2024852
 H    2.0513721   -2.9947211   -1.2657450
 H    2.1894669   -4.3208398   -2.4327872
 H    3.5974126   -3.3370907   -2.0176610
Rh   -2.0658958   -0.0293051    0.4579529
 I    0.3830329   -0.0689648    1.7256982
 C   -6.1370792    1.0258606   -0.9371053
 C   -4.9999689    0.4956830   -0.0839963
 C   -5.3474180    0.0326325    1.1866528
 H   -6.4011918    0.0520798    1.4205233
 C   -4.5115618   -0.4507257    2.1952068
 C   -5.1986226   -0.9434597    3.4549605
 H   -6.2783718   -0.8508549    3.3555769
 H   -4.9579534   -1.9900225    3.6499987
 H   -4.8821522   -0.3794769    4.3334865
 N   -3.7561721    0.4940544   -0.5638740
 N   -3.1822234   -0.4961369    2.1040327
 C   -3.5843300    0.9850338   -1.9053964
 C   -3.2791351    2.3407745   -2.1112362
 C   -3.1355484    2.7957112   -3.4216840
 H   -2.8984864    3.8399278   -3.5930062
 C   -3.2848890    1.9343017   -4.5011481
 H   -3.1666703    2.3046871   -5.5126155
 C   -3.0919277    3.2830118   -0.9514426
 H   -2.2801340    2.9451446   -0.3018664
 H   -2.8548078    4.2864448   -1.3067715
 H   -3.9859314    3.3482883   -0.3255649
 C   -2.4763301   -1.0014250    3.2514619
 C   -2.1617880   -2.3688129    3.3219184
 C   -1.4934056   -2.8373667    4.4526999
 H   -1.2434337   -3.8905911    4.5172576
 C   -1.1413425   -1.9782483    5.4859312
 H   -0.6197375   -2.3593593    6.3559615
 C   -2.5183336   -3.3097422    2.2013785
 H   -2.0516873   -2.9950060    1.2642235
 H   -2.1846248   -4.3224646    2.4302834
 H   -3.5957093   -3.3420309    2.0181999
 H   -7.0767604    0.9653870   -0.3915489
 H   -6.2394389    0.4646668   -1.8669210
 H   -5.9659661    2.0672533   -1.2160280
 C   -3.7265547    0.0961880   -2.9846404
 C   -3.5744394    0.5949130   -4.2788968
 H   -3.6761593   -0.0829205   -5.1191115
 C   -4.0233473   -1.3636286   -2.7597014
 H   -3.2877831   -1.8154803   -2.0905986
 H   -4.0072516   -1.9064780   -3.7052374
 H   -5.0037547   -1.5186458   -2.3001636
 C   -2.1163845   -0.1150246    4.2810060
 C   -1.4495540   -0.6277455    5.3943688
 H   -1.1626074    0.0476538    6.1926307
 C   -2.4254449    1.3566090    4.1877078
 H   -2.0059690    1.7880646    3.2760562
 H   -2.0083155    1.8890880    5.0429674
 H   -3.5012365    1.5513894    4.1621721
100
 TableS6_Dprime.xyz   Energy = -2092.96035
Rh    2.0541651    0.0013531   -0.4418166
 I   -0.3458232    0.3863322   -1.6390243
 C    6.1823245    0.2504178    1.1611184
 H    7.1199456    0.2752214    0.6090934
 H    6.2253279   -0.5704860    1.8783286
 H    6.0995246    1.1706644    1.7420459
 C    5.0141178    0.0986648    0.2043366
 C    5.3398325    0.0029275   -1.1512834
 H    6.3953119    0.0039548   -1.3789233
 C    4.4842745   -0.0952555   -2.2518963
 C    5.1539753   -0.2477906   -3.6052833
 N    3.7661900    0.0621061    0.6712770
 N    3.1548393   -0.0613955   -2.1621872
 C    3.6299781    0.1493567    2.1021109
 C    3.6841294   -1.0287817    2.8663385
 C    3.5836770   -0.9237170    4.2540521
 H    3.6197448   -1.8264567    4.8537171
 C    3.4295152    0.3107822    4.8700265
 H    3.3501270    0.3743142    5.9488200
 C    3.8295509   -2.3776964    2.2110231
 H    3.0348448   -2.5456204    1.4803536
 H    3.7863890   -3.1717917    2.9572061
 H    4.7761108   -2.4748491    1.6718738
 C    2.4398135   -0.1543073   -3.4085743
 C    2.1703870    1.0206184   -4.1309998
 C    1.5043860    0.9096459   -5.3521048
 H    1.2871497    1.8098749   -5.9162470
 C    1.1111844   -0.3274984   -5.8441893
 H    0.5922624   -0.3956715   -6.7929979
 C    2.5716145    2.3723251   -3.5998781
 H    2.1550907    2.5412025   -2.6041240
 H    2.2172832    3.1633968   -4.2615821
 H    3.6566032    2.4737889   -3.5067562
 H    6.2358985   -0.2697690   -3.4893784
 H    4.8410030   -1.1698325   -4.0983370
 H    4.8952842    0.5712582   -4.2778602
 C    3.4564069    1.4052404    2.7064988
 C    3.3605359    1.4625072    4.0970048
 H    3.2247671    2.4263482    4.5750519
 C    3.3566656    2.6607334    1.8810197
 H    2.5287034    2.5932694    1.1704749
 H    3.1955329    3.5287579    2.5212881
 H    4.2601756    2.8388658    1.2914138
 C    2.0338528   -1.4127883   -3.8820337
 C    1.3706378   -1.4759980   -5.1076064
 H    1.0505660   -2.4418426   -5.4826382
 C    2.2873146   -2.6646008   -3.0844133
 H    1.8278798   -2.5938686   -2.0950241
 H    1.8771837   -3.5356351   -3.5969398
 H    3.3541937   -2.8397839   -2.9212965
Rh   -2.0480982    0.0004684    0.4411030
 I    0.3595893   -0.3821042    1.6380055
 C   -6.1803492    0.0886069   -1.1746759
 C   -5.0092560    0.0644523   -0.2093736
 C   -5.3354388   -0.0066810    1.1475734
 H   -6.3911537   -0.0097716    1.3741279
 C   -4.4805700   -0.0730785    2.2509626
 C   -5.1516982   -0.0988255    3.6121303
 H   -6.2331770   -0.0500453    3.4994267
 H   -4.9028303   -1.0050812    4.1662828
 H   -4.8304620    0.7435883    4.2272204
 N   -3.7598074    0.1105874   -0.6711741
 N   -3.1514619   -0.1123231    2.1586011
 C   -3.6267036    0.2058380   -2.1016633
 C   -3.6227486    1.4749896   -2.7050452
 C   -3.5263399    1.5472466   -4.0950697
 H   -3.5182588    2.5212201   -4.5718329
 C   -3.4321840    0.3975582   -4.8678504
 H   -3.3548432    0.4719073   -5.9460945
 C   -3.7005509    2.7313075   -1.8774313
 H   -2.8954653    2.7626497   -1.1392848
 H   -3.6227454    3.6139478   -2.5133176
 H   -4.6388800    2.8006500   -1.3198531
 C   -2.4415593   -0.1997913    3.4081532
 C   -2.1843267   -1.4655654    3.9617253
 C   -1.5245392   -1.5300231    5.1893896
 H   -1.3173233   -2.5014105    5.6246571
 C   -1.1254071   -0.3760157    5.8502644
 H   -0.6111688   -0.4444077    6.8015686
 C   -2.5895368   -2.7266635    3.2443819
 H   -2.1567681   -2.7609410    2.2416558
 H   -2.2550196   -3.6055918    3.7966828
 H   -3.6735819   -2.8006597    3.1200979
 H   -7.1197956    0.0314705   -0.6281678
 H   -6.1352964   -0.7493409   -1.8722858
 H   -6.1861691    0.9982552   -1.7770561
 C   -3.5138962   -0.9672542   -2.8657476
 C   -3.4199365   -0.8472220   -4.2525325
 H   -3.3283768   -1.7456405   -4.8527544
 C   -3.4774229   -2.3225649   -2.2106386
 H   -2.6614781   -2.3819316   -1.4859173
 H   -3.3373608   -3.1056086   -2.9568548
 H   -4.3985365   -2.5392214   -1.6625033
 C   -2.0291835    0.9776410    4.0533967
 C   -1.3722526    0.8653609    5.2790882
 H   -1.0452692    1.7671899    5.7846528
 C   -2.2709314    2.3295022    3.4358708
 H   -1.8244617    2.3871137    2.4398837
 H   -1.8406072    3.1166792    4.0560220
 H   -3.3368105    2.5410413    3.3131216
54
 TableS7_H.xyz   Energy = -1921.41519
Rh    1.2488663   -0.7906139    0.5034450
Rh   -1.3471558   -0.7866359   -0.0231349
Cl   -0.4381690   -1.4754160    2.1693877
Cl    0.1858207   -2.4879840   -0.9451139
 C    3.5169468   -0.9896669    0.4273223
 C    3.1531245   -0.4130266    1.6608776
 C    2.4256325    0.8238776    1.3910944
 C    2.4228127    1.0365080   -0.0260856
 C    2.9975690   -0.1305472   -0.6295903
 C   -3.2877893   -0.9306397   -1.1860439
 C   -3.6073064   -0.5862171    0.1417309
 C   -2.9140216    0.6584826    0.4571242
 C   -2.2628428    1.1265117   -0.7307435
 C   -2.4010458    0.0990345   -1.7206062
 C   -4.4946190   -1.3343020    1.0858482
 H   -4.0932160   -1.3271359    2.0998119
 H   -4.6134820   -2.3754905    0.7864491
 H   -5.4925589   -0.8822160    1.1226741
 C   -3.0509289    1.4073396    1.7457476
 H   -2.2345844    2.1161845    1.8842117
 H   -3.0432477    0.7295582    2.5996026
 H   -3.9914615    1.9696892    1.7719170
 C   -1.6516720    2.4750534   -0.9287697
 H   -0.8603727    2.4554490   -1.6768761
 H   -1.2292417    2.8665668   -0.0033438
 H   -2.4101218    3.1897310   -1.2706341
 C   -1.9145927    0.1552864   -3.1349137
 H   -1.0537282    0.8167442   -3.2339971
 H   -2.6991650    0.5253226   -3.8052547
 H   -1.6124859   -0.8309208   -3.4883880
 C   -3.7626255   -2.1261546   -1.9497809
 H   -2.9695475   -2.5409252   -2.5726476
 H   -4.5959055   -1.8580687   -2.6093931
 H   -4.1069267   -2.9175238   -1.2843838
 C    4.2934370   -2.2494041    0.2072464
 H    5.3464432   -2.0271811   -0.0017908
 H    3.9035157   -2.8156960   -0.6393883
 H    4.2599796   -2.8999101    1.0811047
 C    3.4579797   -0.9390725    3.0278288
 H    4.3313419   -0.4300204    3.4511979
 H    3.6722406   -2.0073807    3.0091383
 H    2.6216083   -0.7821746    3.7093619
 C    1.9643280    1.7887187    2.4382081
 H    2.8002103    2.3904300    2.8139392
 H    1.5209783    1.2683899    3.2877520
 H    1.2130614    2.4737491    2.0448425
 C    2.0051733    2.2803841   -0.7399183
 H    2.8614691    2.9548555   -0.8613677
 H    1.2365565    2.8232914   -0.1918754
 H    1.6177788    2.0637703   -1.7356037
 C    3.2234768   -0.3474466   -2.0930280
 H    4.2276296   -0.0182997   -2.3841688
 H    2.5030048    0.2061463   -2.6948753
 H    3.1278288   -1.4010044   -2.3561468
2
 Scheme2_I2.xyz   Energy = -22.80725
 I    0.0000000    0.0000000    1.3659634
 I    0.0000000    0.0000000   -1.3659634



54
 TableS7_I.xyz   Energy = -1921.41526
Rh    1.2568686   -0.7834000    0.5256936
Rh   -1.3606567   -0.7834935   -0.0206426
Cl   -0.4530555   -1.4247152    2.1848345
Cl    0.1904106   -2.4813481   -0.9163186
 C    3.5205567   -0.9842769    0.4169363
 C    3.1780684   -0.4336025    1.6680780
 C    2.4499625    0.8101316    1.4333931
 C    2.4321416    1.0564293    0.0222307
 C    2.9932770   -0.0986712   -0.6148970
 C   -3.2975913   -0.9501785   -1.1843304
 C   -3.6185529   -0.5733954    0.1346959
 C   -2.9264213    0.6789924    0.4201785
 C   -2.2739789    1.1179083   -0.7778596
 C   -2.4104008    0.0666079   -1.7418127
 C   -4.5087130   -1.2977884    1.0944567
 H   -4.1136716   -1.2601162    2.1102232
 H   -4.6216832   -2.3475692    0.8241410
 H   -5.5086042   -0.8488641    1.1122754
 C   -3.0652134    1.4592944    1.6897950
 H   -2.2483628    2.1704055    1.8127435
 H   -3.0605595    0.8027370    2.5600775
 H   -4.0049292    2.0234196    1.6999778
 C   -1.6557119    2.4585287   -1.0064724
 H   -0.8590832    2.4161953   -1.7481858
 H   -1.2373235    2.8718392   -0.0888288
 H   -2.4080747    3.1678708   -1.3719706
 C   -1.9186549    0.0872833   -3.1552746
 H   -1.0563881    0.7447714   -3.2675120
 H   -2.7002737    0.4420591   -3.8370953
 H   -1.6168472   -0.9076958   -3.4833667
 C   -3.7738245   -2.1626054   -1.9200197
 H   -2.9823088   -2.5906729   -2.5359432
 H   -4.6093586   -1.9100067   -2.5830496
 H   -4.1155843   -2.9391724   -1.2360161
 C    4.2868948   -2.2427620    0.1576265
 H    5.3371080   -2.0206220   -0.0648381
 H    3.8796090   -2.7891137   -0.6938875
 H    4.2650077   -2.9111660    1.0181838
 C    3.5022427   -0.9889096    3.0189191
 H    4.3801979   -0.4878187    3.4423076
 H    3.7182797   -2.0560748    2.9736170
 H    2.6750764   -0.8493058    3.7153543
 C    1.9994030    1.7505006    2.5070465
 H    2.8377312    2.3494110    2.8815374
 H    1.5727365    1.2099600    3.3524360
 H    1.2376587    2.4385243    2.1400528
 C    2.0038217    2.3164968   -0.6562212
 H    2.8551159    2.9994807   -0.7643920
 H    1.2346726    2.8400757   -0.0900364
 H    1.6119072    2.1241422   -1.6550274
 C    3.2030045   -0.2835094   -2.0851806
 H    4.2070374    0.0430867   -2.3792312
 H    2.4820007    0.2904407   -2.6669218
 H    3.0950369   -1.3297382   -2.3714795
54
 TableS7_J.xyz   Energy = -1921.41234
Rh    1.5054462   -0.1280122    1.0136629
Rh   -1.7130965   -0.5849068   -0.1589195
Cl   -0.7264941    0.5794654    1.7700007
Cl    0.3252650   -1.9633403   -0.1210361
 C    3.6457857   -0.5739629    0.7436993
 C    3.4917137   -0.2337518    2.1288827
 C    2.9436524    1.0857861    2.1710212
 C    2.9113396    1.6197897    0.8164054
 C    3.3563624    0.6017791   -0.0610045
 C   -3.9106566   -1.1295790   -0.4329242
 C   -3.7195004    0.2934931   -0.3857388
 C   -2.9532197    0.7010248   -1.5503742
 C   -2.5646596   -0.4761257   -2.2351889
 C   -3.1211738   -1.6160503   -1.5182314
 C   -1.7815645   -0.5616057   -3.5075390
 H   -1.1809073    0.3337327   -3.6693852
 H   -2.4482564   -0.6748368   -4.3702210
 H   -1.1042366   -1.4162693   -3.5016224
 C   -2.6636570    2.1145889   -1.9465539
 H   -1.7798461    2.1803550   -2.5819004
 H   -2.4900912    2.7462552   -1.0745713
 H   -3.5039629    2.5466253   -2.5027482
 C   -3.0061246   -3.0421656   -1.9582254
 H   -2.0270290   -3.2470265   -2.3915359
 H   -3.7620593   -3.2770539   -2.7162469
 H   -3.1468421   -3.7301037   -1.1244206
 C   -4.7620714   -1.9424868    0.4904516
 H   -4.3813387   -2.9588149    0.5979802
 H   -5.7906011   -2.0145929    0.1165333
 H   -4.8075518   -1.5020784    1.4871419
 C   -4.3635213    1.2299942    0.5885056
 H   -3.7461240    2.1116775    0.7608133
 H   -4.5277171    0.7508198    1.5537922
 H   -5.3359454    1.5700886    0.2143116
 C    2.6154575    1.8657003    3.4058400
 H    3.4763913    2.4623602    3.7284476
 H    2.3381358    1.2094114    4.2308993
 H    1.7832366    2.5488876    3.2355389
 C    3.8245948   -1.1020737    3.3009211
 H    4.8647050   -0.9559110    3.6165905
 H    3.7007386   -2.1597458    3.0654404
 H    3.1885491   -0.8805100    4.1586588
 C    4.1956226   -1.8613971    0.2132057
 H    5.2845099   -1.8022237    0.1039758
 H    3.7757832   -2.1010739   -0.7637496
 H    3.9730215   -2.6950340    0.8792871
 C    3.5370070    0.7006855   -1.5431452
 H    4.5812012    0.9169249   -1.7977618
 H    2.9226446    1.4939145   -1.9701421
 H    3.2651670   -0.2307253   -2.0413468
 C    2.5266207    3.0197341    0.4536139
 H    3.3621418    3.7101327    0.6176312
 H    1.6877555    3.3713074    1.0555082
 H    2.2354000    3.0969239   -0.5942268
54
 TableS7_K.xyz   Energy = -1921.41222
Rh    1.5597955   -0.0481375    0.9439747
Rh   -1.7311060   -0.5165894   -0.2466241
Cl   -0.6791802    0.7581820    1.5777845
Cl    0.3566944   -1.8235069   -0.2635194
 C    3.6892886   -0.5795612    0.7694097
 C    3.4815910   -0.2545099    2.1519567
 C    2.9883183    1.0858496    2.1910842
 C    3.0428026    1.6407405    0.8451915
 C    3.4906096    0.6197620   -0.0273665
 C   -3.9139249   -1.1555739   -0.4033486
 C   -3.7814316    0.2735005   -0.3889377
 C   -3.0874815    0.6904801   -1.5959611
 C   -2.6869944   -0.4811296   -2.2824054
 C   -3.1557685   -1.6290321   -1.5177713
 C   -1.9645268   -0.5570929   -3.5906224
 H   -1.4079685    0.3578629   -3.7948976
 H   -2.6678318   -0.7097774   -4.4175414
 H   -1.2547629   -1.3848334   -3.6062541
 C   -2.8737970    2.1075341   -2.0261985
 H   -2.0249808    2.1971526   -2.7048329
 H   -2.6830938    2.7592851   -1.1728078
 H   -3.7566500    2.4973858   -2.5464718
 C   -3.0018979   -3.0573751   -1.9382907
 H   -2.0379349   -3.2293645   -2.4173897
 H   -3.7841817   -3.3384715   -2.6526389
 H   -3.0708726   -3.7342499   -1.0866021
 C   -4.6849322   -1.9869449    0.5726970
 H   -4.2529295   -2.9822762    0.6820696
 H   -5.7244942   -2.1137997    0.2469675
 H   -4.7068022   -1.5282471    1.5619052
 C   -4.4158240    1.2019651    0.5992192
 H   -3.8220370    2.1061274    0.7339400
 H   -4.5235817    0.7316312    1.5766644
 H   -5.4138577    1.5044404    0.2619339
 C    2.6315605    1.8603795    3.4213855
 H    3.4965998    2.4227921    3.7910364
 H    2.2948381    1.2034672    4.2234712
 H    1.8315236    2.5741212    3.2239894
 C    3.7193099   -1.1555207    3.3224530
 H    4.7496281   -1.0640282    3.6871230
 H    3.5566350   -2.2023211    3.0630468
 H    3.0557569   -0.9169121    4.1544842
 C    4.2105790   -1.8810443    0.2445485
 H    5.3052571   -1.8679635    0.1930228
 H    3.8328321   -2.0864042   -0.7571003
 H    3.9177899   -2.7148257    0.8827557
 C    3.7470160    0.7353890   -1.4970060
 H    4.8080873    0.9258597   -1.6967337
 H    3.1762314    1.5516758   -1.9407118
 H    3.4746341   -0.1804056   -2.0229725
 C    2.7318917    3.0601642    0.4875464
 H    3.5886749    3.7121965    0.6937364
 H    1.8854188    3.4393470    1.0612477
 H    2.4854805    3.1626067   -0.5696392
