45
 Sum of electronic and thermal Free Energies=        -1108.682437
C -1.1093144291 0.6938297221 0.037282163
C 0.1114764997 1.2873039497 0.1271337337
C -1.4922418991 -0.6239782715 -0.5014789499
C -2.8836871078 -0.7678488428 -0.3059672201
N -3.3769032836 0.3686305656 0.31332503
C -2.3976631361 1.3260564 0.5131585907
C -0.8051448088 -1.6244250745 -1.1861975818
C -1.4870818829 -2.7603372884 -1.620976817
C -2.8606288484 -2.8982044538 -1.3817733959
C -3.5823077806 -1.8884088017 -0.7232801626
O -2.6088172586 2.4103150851 1.0090339735
C 1.3887649838 0.5949332181 -0.1683995194
C 2.2894560552 1.2392971661 -1.005497941
C 0.2775364449 2.7737508585 0.353204431
C 1.7474775291 -0.6595291587 0.4423665854
C 2.9548258428 -1.3014877081 0.0428430746
C 3.7993203711 -0.6604808053 -0.9043915376
C 3.4886729714 0.5814635733 -1.385927052
C 0.9663857691 -1.2810242849 1.4550086028
C 1.3366672405 -2.4876228096 1.998187238
C 2.510456455 -3.1443142792 1.5629827427
C 3.3050087157 -2.5558963867 0.6107929626
C 1.2136658107 3.1098770687 1.5154674885
C 0.7663454795 3.3048811663 -1.008874636
H 0.26034671 -1.5333652689 -1.3898316803
H -0.9513915233 -3.5498027212 -2.1489419438
H -4.6558796466 -1.9877893036 -0.5590159854
H -0.7018755188 3.2150999904 0.5612303583
H 4.7173358805 -1.1628797938 -1.2188875232
H 4.1667922309 1.0865392103 -2.0787405145
H 0.0609733118 -0.7880753414 1.808395706
H 0.7190107168 -2.9418466364 2.7756307479
H 2.7884586814 -4.1075727842 1.9952982236
H 4.2281878511 -3.0395697102 0.2820853265
H 1.3175434876 4.2014406587 1.6095715873
H 2.2192575164 2.6806998792 1.3891963149
H 0.8031798762 2.7299905422 2.4624774729
H 0.8861757567 4.3981455585 -0.9528777604
H -0.0264164573 3.1148965716 -1.749237652
C 2.0757305514 2.6615558232 -1.4721884627
H 2.9336642911 3.2414455952 -1.0891260867
H 2.1591513074 2.7112486569 -2.569769733
C -3.5483161439 -4.081640232 -1.8252546717
N -4.1024800762 -5.0336062625 -2.1809865473
H -4.3450291267 0.5423866396 0.5465104605