45
 Sum of electronic and thermal Free Energies=        -1108.675272
C -1.0339278533 0.7044350121 -0.0352433066
C 0.1648800564 1.3551661755 -0.1504824257
C -1.3657342177 -0.5889002447 0.5796279376
C -2.7262622967 -0.8489543773 0.3052951515
N -3.2412486546 0.1889039142 -0.4530400058
C -2.314682453 1.1989227445 -0.654815457
C -0.6674885363 -1.4673511579 1.4064277236
C -1.3022107621 -2.6041650693 1.9013841631
C -2.6427942335 -2.8638055814 1.5822459759
C -3.3786857484 -1.9741592496 0.7822656929
O -2.5405391171 2.2101014015 -1.2827804287
C 1.4547046755 0.6527631186 0.0259039815
C 2.4937939484 1.3307134528 0.6604077441
C 0.202085945 2.8672431715 -0.3820396619
C 1.6933999716 -0.6824810927 -0.4741833879
C 2.8860110281 -1.3599487732 -0.0843075823
C 3.8479193774 -0.677270145 0.707229962
C 3.6765702028 0.6436963544 1.0246062036
C 0.8272985132 -1.3507383747 -1.3829132505
C 1.0882948406 -2.6298786755 -1.8106678532
C 2.2324020038 -3.3245281432 -1.3565891347
C 3.1180128645 -2.692801659 -0.5209763302
C -0.6535973185 3.6181560913 0.6542983125
C 1.638988662 3.3982650724 -0.3421871252
H 0.3734295681 -1.2787641286 1.666835234
H -0.756960278 -3.3016633565 2.5379475039
H -4.4283052693 -2.1661825172 0.556641125
H -0.2448239627 3.0575463676 -1.3715814323
H 4.7530752645 -1.2077615354 1.0129053631
H 4.4560714411 1.1863085496 1.564895874
H -0.0549334537 -0.8348530095 -1.7587232367
H 0.405591836 -3.1119994287 -2.5132936008
H 2.4194118236 -4.3470003813 -1.6904381063
H 4.0283264599 -3.1992729888 -0.1908295272
H -0.5906792661 4.7006969644 0.4691854084
H -0.3050283999 3.427432282 1.6806432759
H -1.7089265722 3.3370468543 0.5897363536
H 1.616622481 4.4969978312 -0.2979489472
H 2.1817828244 3.1231632454 -1.2607489001
C 2.38516554 2.8182027822 0.858366554
H 1.8604471179 3.0647337869 1.7968943794
H 3.3939608894 3.2474437815 0.9468409623
C -3.2806929896 -4.0495956577 2.0884544224
N -3.7944516194 -5.0041942448 2.4944592234
H -4.1927743831 0.2654196181 -0.7853250276