Acd_Params_Gauss_In.log OpenBabel10171709303D Gaussian 09 # opt=(tight,modredundant) hf/6-31g(d) geom=connectivity 44 46 0 0 1 0 0 0 0 0999 V2000 4.4948 -0.4482 0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 0.2766 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 -0.0682 -0.1425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6828 -0.7027 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 -0.2457 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 1.3909 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 -1.2870 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 0.3459 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 0.1352 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 2.1884 -0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 1.3837 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 -0.7179 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1081 2.0709 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 1.7561 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.3648 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 -1.6917 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 2.7176 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 0.8787 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 1.7147 -1.5634 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 1.0306 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 3.0857 -1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 3.5686 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 3.0871 -2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 3.6477 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 -1.7322 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3771 -1.9668 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -2.3252 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -2.7401 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9789 -1.0743 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -2.6374 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 -1.3098 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1377 0.4171 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7913 -0.8419 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7862 -1.6644 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 -2.6284 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4715 0.8419 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7389 1.8136 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 -1.2506 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8525 -1.8867 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4270 0.0143 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4484 0.3489 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0571 -2.3855 -0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1725 1.2382 0.7771 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 2.1254 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 6 0 0 0 3 1 1 0 0 0 0 3 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 3 1 0 0 0 0 6 10 2 0 0 0 0 9 5 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 12 9 1 0 0 0 0 14 11 1 0 0 0 0 14 17 1 0 0 0 0 15 12 2 0 0 0 0 15 18 1 0 0 0 0 16 12 1 0 0 0 0 18 14 2 0 0 0 0 19 6 1 0 0 0 0 20 19 1 0 0 0 0 21 19 1 0 0 0 0 21 24 1 0 0 0 0 22 21 1 0 0 0 0 23 21 1 0 0 0 0 25 1 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 26 1 0 0 0 0 29 26 1 0 0 0 0 30 25 2 0 0 0 0 31 15 1 0 0 0 0 32 43 1 0 0 0 0 33 31 1 0 0 0 0 33 32 2 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 32 1 0 0 0 0 36 37 1 0 0 0 0 38 34 2 0 0 0 0 38 40 1 0 0 0 0 39 38 1 0 0 0 0 40 36 2 0 0 0 0 41 40 1 0 0 0 0 42 31 2 0 0 0 0 43 18 1 0 0 0 0 43 44 1 0 0 0 0 M ROOT 1 M POLY_N_BB 1 M POLY_CA_BB 3 M POLY_C_BB 6 M POLY_O_BB 10 M POLY_IGNORE 20 21 22 23 24 26 27 28 29 30 M POLY_UPPER 19 M POLY_LOWER 25 M POLY_CHG 0 M POLY_PROPERTIES PROTEIN M END