42
 Sum of electronic and thermal Free Energies=        -1069.431646
C 0.361013298 1.291416353 0.0113306579
C 1.5439033827 0.6283847349 -0.052735153
C 1.8902851992 -0.7610370516 -0.3918727534
C 3.2919938669 -0.8806870494 -0.2717389835
N 3.82465516 0.3421858884 0.1163282093
C 2.8577063766 1.3231953205 0.2133181817
C -1.0142360227 0.7633419578 -0.0503330417
C -1.8184644838 1.7233219132 -0.6455183855
C -1.0421455701 2.9847570662 -0.9060154644
C 0.2235791836 2.8080610698 -0.0310110586
C 1.1663309495 -1.8423689755 -0.8926286187
C 1.8290212416 -3.0348085312 -1.1940365115
C 3.2081579698 -3.1457464642 -1.0161623509
C 3.9628487616 -2.0606233481 -0.5626474848
C -1.5833918929 -0.4319779374 0.4870330635
C -2.9591591929 -0.7007365681 0.2180910674
C -3.7255314728 0.2643158199 -0.5167031924
C -3.1754289221 1.471100854 -0.9078219266
C 0.0525641898 3.404495337 1.3690112061
O 3.0734430264 2.4794937023 0.5040546819
H 3.7115027102 -4.0859547016 -1.251344378
H -1.6175394144 3.8878451827 -0.6517513376
H -0.7674851903 3.059408384 -1.9716181416
H 1.1079323791 3.2613030817 -0.4923804151
H 0.9537127597 3.2180757154 1.9681123315
H -0.8178493837 2.9702822473 1.8863652294
H -0.0940754296 4.4928828393 1.3028898928
H 0.092782736 -1.7652507678 -1.0595045505
H 1.2597671034 -3.8838826377 -1.5762483397
H 5.0467634428 -2.1327196401 -0.4558439385
H -3.7936198619 2.2156393895 -1.4127482444
C -0.8721429135 -1.3198464347 1.3367874324
C -1.4722330105 -2.4510773939 1.8333691094
C -2.8146359077 -2.7517416326 1.5070527191
C -3.5451972761 -1.8914160354 0.7246108237
H 0.1599872005 -1.0887987458 1.5986612068
H -0.9100500891 -3.1200314181 2.4878186695
H -3.2785492106 -3.6598583019 1.8968617336
H -4.5925295577 -2.1043100611 0.4997225571
C -5.1080050727 -0.0029901072 -0.808028635
N -6.2201794013 -0.2211791972 -1.044072891
H 4.8057198188 0.5424910737 0.2530759435