45
 Sum of electronic and thermal Free Energies=        -1091.636419
C -0.3605135004 -1.0817747995 0.622436153
C -1.6441543415 -0.6297702308 0.4100787165
C -2.301005312 0.6909503254 0.2391390929
C -3.3859617701 0.5105776108 -0.6494673796
N -3.4978359049 -0.8348163127 -0.9557787615
C -2.6570896723 -1.6093534054 -0.1745724305
C 1.0103308936 -0.5177755729 0.432122414
C 1.849942776 -1.5752772525 0.1006615626
C 1.1911819139 -2.9073200484 0.2576472367
C -0.139810412 -2.5653083381 0.9201113196
C -2.2497156871 1.9127488907 0.9125334908
C -3.1043487506 2.9601955345 0.5583114205
C -4.0662745429 2.7878418999 -0.4348063006
C -4.241193332 1.5368617792 -1.0281118691
C 1.5793203676 0.8080304669 0.3872314908
C 2.8896092598 0.994318083 -0.1471205548
C 3.6643547285 -0.1433026455 -0.5606847324
C 3.1606038061 -1.4115378695 -0.3928574138
C -0.1146520567 -2.7641948077 2.441964536
O -2.7637591943 -2.815630474 -0.1103141992
H -4.7225369648 3.6153530022 -0.7123291854
H 1.8076333376 -3.5998372194 0.85282536
H 1.0397715184 -3.3770872169 -0.7287438347
H -0.9585388347 -3.1696225073 0.5213753182
H -1.071262504 -2.4562296161 2.887699243
H 0.6915602764 -2.1787088415 2.913048905
H 0.0465366891 -3.8263546572 2.6808212068
H -1.5998483621 2.056186066 1.7712786297
H -3.0299095922 3.9125736531 1.0864911245
H -5.0498198405 1.3550795585 -1.7387800342
H 3.7364847635 -2.2987677272 -0.6557624266
C 0.9463100473 1.948458269 0.9211505645
C 1.5060116387 3.2037151296 0.8579257547
C 2.7646311013 3.387027905 0.2542177204
C 3.4486507975 2.2934370396 -0.2239567223
H 0.0039828315 1.8046486498 1.4246696259
H 0.9737703859 4.0551463006 1.2879271512
H 3.2064464536 4.3834923187 0.1916576664
H 4.4431293656 2.4026188 -0.656400414
O 4.8764478594 0.134523524 -1.0645010924
C 5.7068356888 -0.9207277586 -1.4719156324
H 5.2389512178 -1.5165713856 -2.273869518
H 6.6279568883 -0.4654088697 -1.8541277964
H 5.9572103074 -1.5868666687 -0.62888309
H -4.2996022985 -1.2547035713 -1.4073319659