54
 Sum of electronic and thermal Free Energies=        -1247.267951
C -1.0564399058 0.7096974452 0.0191336638
C 0.1343486377 1.3741082549 -0.0786461009
C -1.3745647191 -0.615246601 0.5698585837
C -2.7319638818 -0.8717457245 0.3013629931
N -3.2807219312 0.2024580339 -0.4109638749
C -2.3430658533 1.228347415 -0.556754812
C -0.6603648785 -1.5151480544 1.3603316254
C -1.2901048807 -2.6674790628 1.8308277411
C -2.6312007225 -2.9140635234 1.5329921801
C -3.3757291709 -2.0106202277 0.7722968642
O -2.5663852959 2.2725239964 -1.1299969704
C 1.4304807608 0.6677483596 0.0451539822
C 2.4746669979 1.3104785754 0.7054658364
C 0.1672904691 2.8979493212 -0.2298888947
C 1.6696717473 -0.6320782639 -0.5392861517
C 2.8734230238 -1.323491399 -0.2131108229
C 3.8443351861 -0.6851670908 0.6037859596
C 3.6683600648 0.6116269406 1.0065720734
C 0.7910084801 -1.2495327073 -1.4719555272
C 1.0535114683 -2.4962997737 -1.9850209003
C 2.2113038864 -3.2083574881 -1.5969630371
C 3.1067959935 -2.6240974029 -0.7378224258
C -0.6818951551 3.5925289953 0.8496676129
C 1.603863265 3.4292330743 -0.1656113081
H 0.3832832473 -1.3252951089 1.6113859193
H -0.7278150688 -3.3784168637 2.438882639
H -3.1137926624 -3.8185071253 1.9096874232
H -4.4324667532 -2.1852591443 0.5670425971
H -0.2821920433 3.1427290214 -1.2058727978
H 4.758270741 -1.2266858249 0.8602228192
H 4.4526604898 1.1257507429 1.5676688871
H -0.1022028783 -0.7182150112 -1.7964544251
H 0.3609758637 -2.9387145573 -2.7040345894
H 2.4003408448 -4.2057246946 -1.9991316875
H 4.0264158035 -3.1430889386 -0.4561155131
H -0.6300159214 4.6834196464 0.7158137877
H -0.3197052185 3.3561071246 1.8617799828
H -1.7353499194 3.3051540274 0.7848172026
H 1.5791351915 4.5236776204 -0.0573274967
H 2.1431744787 3.2095586676 -1.1010409007
C 2.3583609594 2.7821973295 0.9954768049
H 1.8342777026 2.9676532986 1.9483298367
H 3.3645736107 3.2124848147 1.106934765
C -4.5888929966 0.2534599493 -0.9503584415
C -5.4054124959 1.3620436025 -0.7126114087
C -5.0591138509 -0.8020408417 -1.7377802102
C -6.6860020811 1.4066176772 -1.2574365462
H -5.027099894 2.1892156366 -0.1123560011
C -6.3478841438 -0.7578637246 -2.2636997634
H -4.4077145099 -1.6546294111 -1.9399088953
C -7.1645796814 0.3469861515 -2.027082552
H -7.3179555737 2.2778199658 -1.0726596084
H -6.7101809612 -1.5881620541 -2.8735978702
H -8.172176255 0.3841913014 -2.4461619071