48
 Sum of electronic and thermal Free Energies=        -1130.910198
C 0.0827416543 1.0139025868 0.0204277946
C -0.970693138 0.1860493452 -0.2062952625
C -0.8741105842 -1.0886443041 -1.0156098359
N -2.1832879098 -1.5072967389 -1.2038486239
C -3.0983331474 -0.6898876944 -0.5634944924
C -2.4076498717 0.3738294556 0.0654016637
C -4.469300836 -0.8468605256 -0.4811018948
C -5.1989007664 0.0819051027 0.2795850797
C -4.5396591392 1.1175763371 0.9527925652
C -3.149818091 1.2497314652 0.8502737229
C -0.1081903534 2.4904930737 0.2953260223
C 0.4438685721 3.1966481736 -0.9574791037
C 2.3566465513 1.5043974508 -0.7894298391
C 1.503641734 0.6201243913 -0.143229467
C 3.7127495326 1.1487408411 -1.0094654209
C 4.217046952 -0.0357664424 -0.550586005
C 3.4060795419 -0.9158820912 0.215808529
C 2.0405578069 -0.5834658001 0.444215538
C 3.9480666954 -2.1028226171 0.7778191622
C 3.1848310229 -2.9183852119 1.5746962027
C 1.8440486853 -2.5659229144 1.8492026161
C 1.2899397369 -1.4357196533 1.2989692249
O 0.088310579 -1.6368481553 -1.4953321426
C 0.5281587795 2.9643709902 1.6025852909
H -4.9958098152 -1.6664456547 -0.9711220515
H -5.0914024896 1.8255429795 1.5697621863
H -2.665545239 2.0456440881 1.4169060282
H -1.1791668424 2.7169079686 0.3264984815
H -0.1639928806 2.8724798466 -1.816707051
H 0.3000079656 4.2847827947 -0.8617513477
H 4.3541398644 1.8425713057 -1.5595908598
H 5.2588071514 -0.3063523753 -0.7399009495
H 4.9935278196 -2.3471338652 0.5729763711
H 3.6114291447 -3.8259035801 2.0070674376
H 1.2418352998 -3.1972534826 2.5062526457
H 0.2555162802 -1.1828832333 1.5309950562
H 0.0680233364 2.4597741804 2.4655326867
H 1.6074589043 2.752780512 1.6344277157
H 0.3882330574 4.0492702093 1.7273214255
C 1.9159692947 2.885274447 -1.2184066176
H 2.553347457 3.6023618382 -0.6715090451
H 2.1527094281 3.0390858936 -2.2835332755
O -6.5321339682 -0.1175217277 0.3152449919
C -7.3351046182 0.755410655 1.0615517965
H -8.3693482509 0.4107867087 0.9414044513
H -7.0751149871 0.7354722025 2.1342721056
H -7.2601889632 1.7943272005 0.6959058638
H -2.4039640861 -2.3339807557 -1.7414302003