44
 Sum of electronic and thermal Free Energies=        -1016.534730
C 0.0585616931 0.9921068408 0.1054697213
C -0.9904675679 0.1473536248 -0.0793057142
C -0.9141253472 -1.1101536518 -0.9165807832
N -2.2238887201 -1.5439314297 -1.0476173862
C -3.1172793216 -0.7529412032 -0.3430029703
C -2.4145502617 0.3068149616 0.2722660345
C -4.4862121524 -0.9271699497 -0.1873521076
C -5.1733178451 -0.0251267725 0.6286718964
C -4.4958430355 1.002121134 1.2847851081
C -3.1173091179 1.1646712685 1.1187994912
C -0.1412729146 2.4618513548 0.4072408691
C 0.3384203507 3.1897970319 -0.8629915778
C 2.2808749119 1.5256176276 -0.8119802078
C 1.4743627008 0.6213327503 -0.1342313265
C 3.6272370636 1.1899961397 -1.109262027
C 4.1686940484 0.0055059218 -0.694897283
C 3.4105950636 -0.8953696751 0.1009352422
C 2.0553016024 -0.5837959142 0.4065683733
C 3.9965125495 -2.0826763623 0.6158672612
C 3.2870953132 -2.9189097142 1.4405572115
C 1.9590292326 -2.5873111645 1.791635119
C 1.362310019 -1.4568743196 1.2883520052
O 0.0325753623 -1.6327830634 -1.4538875709
C 0.5520214338 2.9302714981 1.6872293208
H -5.0064091264 -1.7513244845 -0.6791742039
H -6.2507452107 -0.1396352315 0.7655747522
H -5.042583794 1.6816754613 1.9410565397
H -2.6056688888 1.9523421 1.6725979944
H -1.2125403317 2.6716089091 0.4931341828
H -0.3045869388 2.8650698376 -1.6960444587
H 0.1812720939 4.2740181911 -0.7471645421
H 4.2300491214 1.8989723174 -1.6830734466
H 5.2018192386 -0.2496138042 -0.9436715287
H 5.032427628 -2.3104544338 0.3520844007
H 3.7472548324 -3.8266565737 1.8363987906
H 1.4008562484 -3.2350143849 2.4712162787
H 0.3393734209 -1.2210021351 1.5808125309
H 0.1417957712 2.4097942642 2.565718862
H 1.6344762057 2.7345595954 1.6638139907
H 0.4023476965 4.0114023682 1.8309888799
C 1.8008740871 2.9059453046 -1.1973311447
H 2.4524594513 3.6238113948 -0.6684388011
H 1.985496479 3.0802752775 -2.269498807
H -2.4599526047 -2.3620130672 -1.5917182892