41
 Sum of electronic and thermal Free Energies=         -977.280288
C 0.9402096857 0.1737740703 0.0743323064
C -0.09081079 1.0641847591 -0.0351161751
C 0.0813647672 2.5839601814 -0.1051924091
C -1.2907961902 3.1301108608 0.36253321
C -2.2165971168 1.9570607029 0.2890706742
C -1.5305478857 0.7821343674 0.0148495112
C 2.3428896614 0.3130322021 -0.3341159964
C 3.0431159929 -0.8074679189 0.1630104761
N 2.1630988726 -1.6053264766 0.8755027894
C 0.8655049921 -1.1113411694 0.8538665689
C -3.6168301049 1.9812382197 0.4478398503
C -4.3232150352 0.8169065058 0.280778274
C -3.6795168805 -0.3846064651 -0.1314672133
C -2.2631892314 -0.4113170051 -0.3084287815
C -4.4437605919 -1.546187911 -0.4250877758
C -3.8454551347 -2.6715763578 -0.9344430174
C -2.4558255804 -2.6690878605 -1.1912469156
C -1.6867298168 -1.5729514435 -0.8820743079
C 3.0063331682 1.1950321914 -1.1865104364
C 4.360220468 0.997034821 -1.4679652665
C 5.045227946 -0.0906246214 -0.9232617207
C 4.3890740749 -1.0177974198 -0.1094565799
O -0.0620351589 -1.6097764999 1.4492067274
C 1.2060400934 3.1604408387 0.7560116501
H 0.2340843582 2.8754076295 -1.1606361563
H -1.6504136403 3.9725731113 -0.2484058457
H -1.2142553215 3.5021859624 1.3983556721
H -4.1255817845 2.9139360466 0.7011492199
H -5.4077802403 0.8062323611 0.4164096456
H -5.5235562792 -1.5190366316 -0.2585194875
H -4.4415217962 -3.5568856229 -1.1653685824
H -1.9877372951 -3.5465248545 -1.6423962502
H -0.6228965599 -1.5834431106 -1.1111069797
H 2.4750773742 2.0335588643 -1.6404283393
H 4.8835433993 1.6950380401 -2.1240514569
H 6.104418644 -0.2319733632 -1.1487509736
H 4.9146523252 -1.8871224812 0.2903135516
H 1.1556728475 4.2598786763 0.7399061343
H 2.2083174353 2.8667178568 0.4273215894
H 1.0875721697 2.8303970769 1.7995009692
H 2.4014906684 -2.4458700127 1.3828889168