42
 energy=  -1191.9509149976993     
C               4.26143            -1.07063             0.27715
N               2.94498            -1.52681             0.28900
C               2.07477            -0.53616            -0.08296
N               2.87875             0.54857            -0.32233
C               4.22229             0.23809            -0.11242
H               5.09883            -1.70881             0.54649
H               5.01866             0.96175            -0.26532
C              -4.22209             0.24144            -0.11198
N              -2.87832             0.55085            -0.32203
C              -2.07519            -0.53455            -0.08282
N              -2.94616            -1.52451             0.28919
C              -4.26224            -1.06727             0.27750
H              -5.01788             0.96578            -0.26468
H              -5.10012            -1.70478             0.54690
C               0.00171             4.13396             0.96537
C              -1.20567             3.56431             0.53588
C              -1.16557             2.40867            -0.26083
N               0.00071             1.81222            -0.61095
C               1.16750             2.40774            -0.26096
C               1.20859             3.56335             0.53574
H               0.00210             5.02901             1.59422
H              -2.16522             4.01824             0.80079
H               2.16854             4.01654             0.80055
Rh             -0.00022            -0.56576            -0.14785
C               2.42196             1.82801            -0.89054
H               2.23150             1.68208            -1.96886
H               3.25308             2.54128            -0.78427
C              -2.42054             1.82993            -0.89028
H              -2.23029             1.68381            -1.96862
H              -3.25109             2.54386            -0.78396
C               2.57076            -2.89221             0.67272
H               1.50560            -3.02992             0.44612
H               3.16998            -3.61384             0.09663
H               2.74169            -3.04658             1.75000
C              -2.57305            -2.89036             0.67238
H              -1.50750            -3.02813             0.44763
H              -2.74606            -3.04561             1.74919
H              -3.17135            -3.61136             0.09452
C              -0.00065            -1.56369            -1.78309
O              -0.00095            -2.29455            -2.69307
C              -0.00024            -0.82362             1.72715
O              -0.00029            -1.11674             2.85989
42
 energy=  -1191.9490741171585     
C               4.31561            -0.71018            -0.15367
N               3.07800            -1.31442            -0.37113
C               2.05708            -0.55122             0.13702
N               2.69857             0.53926             0.67098
C               4.07872             0.46607             0.50293
H               5.24659            -1.16254            -0.48516
H               4.75872             1.23579             0.85838
C              -4.10272             0.35192             0.00986
N              -2.74902             0.36280            -0.31704
C              -2.03185            -0.52327             0.44948
N              -2.97520            -1.08653             1.27158
C              -4.24272            -0.56885             1.01190
H              -4.83422             0.98276            -0.48824
H              -5.12389            -0.89121             1.56036
C              -0.01649             4.26588            -0.50074
C              -1.03295             3.46313            -1.02874
C              -1.02574             2.08147            -0.78124
N              -0.04310             1.48752            -0.04530
C               0.93472             2.27352             0.49075
C               0.97591             3.65806             0.27849
H              -0.00391             5.34456            -0.68156
H              -1.83832             3.89825            -1.62695
H               1.77921             4.24928             0.72671
Rh              0.00381            -0.67658             0.25158
C               1.96543             1.59512             1.37327
H               2.69229             2.33412             1.74096
H               1.45414             1.14239             2.24317
C              -2.12222             1.19846            -1.34553
H              -1.69973             0.53679            -2.12418
H              -2.90442             1.82252            -1.80168
C               2.92900            -2.62625            -1.01052
H               1.93943            -2.69159            -1.47691
H               3.69934            -2.73565            -1.78785
H               3.04131            -3.43256            -0.26848
C              -2.70891            -2.10245             2.29615
H              -2.69841            -3.11091             1.85416
H              -1.73757            -1.89566             2.76474
H              -3.49705            -2.04882             3.06061
C              -0.42347            -1.36538            -2.60120
O              -0.03412            -2.39140            -2.96086
C               0.06739            -2.44929             0.68689
O               0.13352            -3.58130             0.98417
