44
 Sum of electronic and thermal Free Energies=        -1016.534073
C -1.0280733037 0.6949619968 -0.0411695569
C 0.1660549581 1.3505691534 -0.1515532544
C -1.3616384549 -0.6057001541 0.564815482
C -2.7203722414 -0.8619024327 0.2913767678
N -3.2358068724 0.1845129684 -0.4618784613
C -2.3109752381 1.1922472541 -0.6598490584
C -0.6654863305 -1.4923513404 1.3854134894
C -1.3110895925 -2.6293603768 1.8745719279
C -2.6474547895 -2.8807426733 1.5594272362
C -3.3756837549 -1.9901860782 0.7675447211
O -2.534603713 2.2066660194 -1.2863774322
C 1.4601523122 0.6525430006 0.0310447318
C 2.4929039751 1.3294471844 0.6751775151
C 0.2024576485 2.8652011748 -0.3793953755
C 1.7108643422 -0.6745999539 -0.4826503796
C 2.9084897237 -1.3476526829 -0.0996507776
C 3.8641443851 -0.66778086 0.7014537033
C 3.680828818 0.6478990441 1.033446173
C 0.8503531224 -1.3387309186 -1.4000073608
C 1.1222937848 -2.609498053 -1.8446299588
C 2.2722308279 -3.3003750189 -1.3989982212
C 3.1513802138 -2.6729346703 -0.5535267577
C -0.6607673024 3.613752774 0.6520355299
C 1.6385208701 3.3982609436 -0.322568364
H 0.3775101305 -1.3081027119 1.6434280977
H -0.7617208615 -3.3285781066 2.5074926627
H -3.1364393356 -3.7784129803 1.9439963428
H -4.4278440556 -2.168913552 0.5377984728
H -0.234819179 3.0604843737 -1.3721012256
H 4.7731301039 -1.1946613046 1.0021764863
H 4.4549493684 1.1910873869 1.581166453
H -0.0366073793 -0.8251102162 -1.7672103498
H 0.4433288268 -3.0881430352 -2.5532819931
H 2.4685364828 -4.3166829379 -1.7465799506
H 4.0653773768 -3.1763971753 -0.2286159614
H -0.5967287803 4.6972133238 0.4709832871
H -0.3202653824 3.4197361608 1.6805629945
H -1.7152958222 3.3324708873 0.5784533295
H 1.6140588013 4.4970095465 -0.2744477548
H 2.1920572035 3.1273284784 -1.2360364723
C 2.3734432002 2.8147013372 0.8839000023
H 1.8340327796 3.0516678551 1.8165298536
H 3.3783153113 3.2498834774 0.9883988319
H -4.1858394479 0.2615757026 -0.7972623356