retilys.log OpenBabel05311619033D Gaussian opt_ants/g09/g09 # HF/6-31G(d) Opt=ModRedundant SCF=Tight Test 71 71 0 0 1 0 0 0 0 0999 V2000 7.1701 0.3808 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6673 0.5870 -1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2152 -0.3067 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7853 0.6858 -2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2730 1.7799 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3107 1.9116 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7576 2.6949 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1762 1.5562 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9669 0.8831 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3419 2.4871 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8580 0.9737 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9318 0.4784 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 0.0270 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 -0.0958 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 -0.2164 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 -0.0991 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.6392 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -0.8301 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 -0.6589 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 -1.2410 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 -1.4232 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2253 -1.4116 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -1.2284 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -1.8233 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -1.9534 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 -1.7375 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -2.3484 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 -2.4677 -1.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1623 -2.8757 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3608 -3.7634 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2223 -3.1527 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 1.4428 -2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5386 1.3592 -3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 1.3364 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6171 2.4472 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8211 -1.0250 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1583 -1.1148 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3224 -1.7928 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 -1.2427 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7017 1.0284 2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6365 1.3258 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9523 1.7546 2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4317 0.0701 2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 -0.8396 2.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -1.1564 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1436 -1.5890 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 0.0840 2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6863 -2.0962 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 -1.2079 2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 -2.3920 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 -2.8881 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1702 -1.7761 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0705 -1.5005 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1592 -2.2132 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0521 -0.5384 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1376 -0.8244 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0692 -0.0878 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1179 0.5077 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0352 0.8172 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1074 0.0694 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2271 1.4087 1.7011 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1759 1.1254 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0167 1.7521 0.3119 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0108 2.1520 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9166 2.8492 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8869 3.1979 -1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0682 2.1994 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7249 3.3962 0.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2340 4.0778 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 -2.5812 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5546 -2.2577 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 0 0 0 0 2 5 1 0 0 0 0 4 2 1 0 0 0 0 5 8 1 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 11 2 0 0 0 0 13 14 1 0 0 0 0 15 13 2 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 20 2 0 0 0 0 23 22 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 24 2 0 0 0 0 26 25 1 0 0 0 0 27 70 1 0 0 0 0 28 29 1 0 0 0 0 28 27 2 0 0 0 0 29 31 1 0 0 0 0 30 29 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 1 1 0 0 0 0 33 32 1 0 0 0 0 36 39 1 0 0 0 0 36 1 1 0 0 0 0 36 38 1 0 0 0 0 37 36 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 44 47 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 52 54 1 0 0 0 0 52 29 1 0 0 0 0 52 55 1 0 0 0 0 53 52 1 0 0 0 0 55 56 1 0 0 0 0 57 55 1 0 0 0 0 58 60 1 0 0 0 0 58 55 1 0 0 0 0 58 63 1 0 0 0 0 59 58 1 0 0 0 0 61 62 1 0 0 0 0 61 67 1 0 0 0 0 63 64 1 6 0 0 0 63 61 1 0 0 0 0 65 63 1 0 0 0 0 65 68 1 0 0 0 0 66 65 2 0 0 0 0 69 68 1 0 0 0 0 71 28 1 0 0 0 0 M ROOT 61 M POLY_N_BB 61 M POLY_CA_BB 63 M POLY_C_BB 65 M POLY_O_BB 66 M POLY_IGNORE M POLY_UPPER 61 M POLY_LOWER 65 M POLY_CHG 1 M POLY_PROPERTIES PROTEIN POLAR CHARGED M END