BatchMin V4.0 5K750 Starting Time 13-May-94 13:51:26 Input filename: /tmp_mnt/usr/people/rpm1000/translactam_mm3_chcl3_mc.dat Output filename: /tmp_mnt/usr/people/rpm1000/translactam_mm3_chcl3_mc.out Solvent file: /usr/local/mmod4.0/run/mmdat/chcl3.slv Resetting electrostatic equation to 1 Force field: /usr/local/mmod4.0/run/mmdat/mm3.fld Resetting electrostatic equation to 1 Read 33 atoms. Structure name, if any, appears on next line: Minimization converged; gradient = 0.296E-01 .LT. 0.500E-01 CONF 1 E = 74.58 ( 0.030) is unique and stored as structure 1 CONF 1 E = 81.47 ( 0.816) is unique and stored as structure 2 Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01 CONF 1 E = 75.30 ( 0.044) is unique and stored as structure 3 CONF 1 E = 94.08 ( 0.052) is unique and stored as structure 4 Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01 CONF 1 E = 118.29 ( 0.044) is unique and stored as structure 5 Minimization converged; gradient = 0.402E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.040) is unique and stored as structure 6 CONF 1 E = 75.52 ( 2.151) rejected by structure 3 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = 85.52 ( 0.048) is unique and stored as structure 7 Minimization converged; gradient = 0.460E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.046) replaces structure 6 CONF 1 E = 130.84 ( 0.127) rejected by energy Minimization converged; gradient = 0.324E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.032) rejected by starting geometry Minimization converged; gradient = 0.479E-01 .LT. 0.500E-01 CONF 1 E = 91.95 ( 0.048) is unique and stored as structure 8 Minimization converged; gradient = 0.382E-01 .LT. 0.500E-01 CONF 1 E = 94.01 ( 0.038) is unique and stored as structure 9 Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01 CONF 1 E = 102.90 ( 0.045) is unique and stored as structure 10 WARNING: Energy increase at iteration 20 Minimization converged; gradient = 0.387E-01 .LT. 0.500E-01 CONF 1 E = 87.30 ( 0.039) is unique and stored as structure 11 Minimization converged; gradient = 0.318E-01 .LT. 0.500E-01 CONF 1 E = 87.29 ( 0.032) rejected by starting geometry CONF 1 E = 102.93 ( 0.051) rejected by structure 10 CONF 1 E = 87.31 ( 0.064) rejected by starting geometry Minimization converged; gradient = 0.429E-01 .LT. 0.500E-01 CONF 1 E = 105.28 ( 0.043) is unique and stored as structure 12 CONF 1 E = 89.48 ( 0.705) rejected by structure 6 Minimization converged; gradient = 0.381E-01 .LT. 0.500E-01 CONF 1 E = 118.30 ( 0.038) rejected by structure 5 CONF 1 E = 90.34 ( 2.497) is unique and stored as structure 13 CONF 1 E = 75.30 ( 0.241) rejected by structure 3 CONF 1 E = 80.12 ( 3.648) is unique and stored as structure 14 CONF 1 E = 86.42 ( 5.920) is unique and stored as structure 15 Minimization converged; gradient = 0.413E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.041) replaces structure 2 CONF 1 E = 90.40 ( 3.567) rejected by structure 6 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.048) rejected by structure 2 CONF 1 E = 92.06 ( 0.148) is unique and stored as structure 16 Minimization converged; gradient = 0.272E-01 .LT. 0.500E-01 CONF 1 E = 92.07 ( 0.027) rejected by starting geometry Minimization converged; gradient = 0.499E-01 .LT. 0.500E-01 CONF 1 E = 104.59 ( 0.050) is unique and stored as structure 17 Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01 CONF 1 E = 85.54 ( 0.047) rejected by structure 7 Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01 CONF 1 E = 87.31 ( 0.041) rejected by structure 11 Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01 CONF 1 E = 91.65 ( 0.047) is unique and stored as structure 18 Minimization converged; gradient = 0.368E-01 .LT. 0.500E-01 CONF 1 E = 91.64 ( 0.037) rejected by starting geometry Minimization converged; gradient = 0.322E-01 .LT. 0.500E-01 CONF 1 E = 104.60 ( 0.032) rejected by structure 17 Minimization converged; gradient = 0.404E-01 .LT. 0.500E-01 CONF 1 E = 84.22 ( 0.040) is unique and stored as structure 19 Minimization converged; gradient = 0.393E-01 .LT. 0.500E-01 CONF 1 E = 94.10 ( 0.039) rejected by structure 4 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 88.06 ( 0.046) is unique and stored as structure 20 Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01 CONF 1 E = 89.82 ( 0.042) replaces structure 13 CONF 1 E = 92.45 ( 1.103) rejected by structure 16 CONF 1 E = 83.99 ( 8.104) is unique and stored as structure 21 Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01 CONF 1 E = 89.32 ( 0.048) replaces structure 6 Minimization converged; gradient = 0.266E-01 .LT. 0.500E-01 CONF 1 E = 91.94 ( 0.027) replaces structure 8 Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01 CONF 1 E = 91.93 ( 0.046) replaces structure 8 Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01 CONF 1 E = 74.59 ( 0.045) rejected by structure 1 Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01 CONF 1 E = 75.31 ( 0.039) rejected by structure 3 CONF 1 E = 74.60 ( 0.292) rejected by structure 1 Minimization converged; gradient = 0.330E-01 .LT. 0.500E-01 CONF 1 E = 109.20 ( 0.033) is unique and stored as structure 22 Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.041) replaces structure 19 CONF 1 E = 94.11 ( 0.089) rejected by structure 4 CONF 1 E = 104.66 ( 0.081) is unique and stored as structure 23 CONF 1 E = 89.33 ( 0.072) rejected by structure 6 CONF 1 E = 94.74 ( 11.479) is unique and stored as structure 24 Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01 CONF 1 E = 84.22 ( 0.044) rejected by structure 19 CONF 1 E = 94.13 ( 0.192) rejected by structure 4 Minimization converged; gradient = 0.305E-01 .LT. 0.500E-01 CONF 1 E = 66.78 ( 0.030) is unique and stored as structure 25 Minimization converged; gradient = 0.393E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.039) is unique and stored as structure 26 Minimization converged; gradient = 0.347E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.035) rejected by structure 1 CONF 1 E = 87.30 ( 0.108) replaces structure 11 Minimization converged; gradient = 0.413E-01 .LT. 0.500E-01 CONF 1 E = 89.80 ( 0.041) replaces structure 13 Minimization converged; gradient = 0.476E-01 .LT. 0.500E-01 CONF 1 E = 108.91 ( 0.048) is unique and stored as structure 27 CONF 1 E = 66.84 ( 0.664) rejected by structure 25 Minimization converged; gradient = 0.365E-01 .LT. 0.500E-01 CONF 1 E = 66.79 ( 0.036) rejected by structure 25 Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01 CONF 1 E = 74.61 ( 0.043) rejected by structure 1 Minimization converged; gradient = 0.284E-01 .LT. 0.500E-01 CONF 1 E = 87.30 ( 0.028) rejected by starting geometry CONF 1 E = 89.46 ( 2.966) is unique and stored as structure 28 Minimization converged; gradient = 0.367E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.037) rejected by structure 19 CONF 1 E = 103.84 ( 0.085) rejected by structure 10 Minimization converged; gradient = 0.350E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.035) rejected by starting geometry Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.045) rejected by structure 2 Minimization converged; gradient = 0.370E-01 .LT. 0.500E-01 CONF 1 E = 89.82 ( 0.037) rejected by starting geometry Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01 CONF 1 E = 91.68 ( 0.048) rejected by starting geometry Minimization converged; gradient = 0.367E-01 .LT. 0.500E-01 CONF 1 E = 84.42 ( 0.037) is unique and stored as structure 29 Minimization converged; gradient = 0.384E-01 .LT. 0.500E-01 CONF 1 E = 66.78 ( 0.038) rejected by structure 25 CONF 1 E = 75.30 ( 0.123) rejected by structure 3 Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01 CONF 1 E = 105.26 ( 0.041) replaces structure 12 CONF 1 E = 74.57 ( 0.111) replaces structure 1 Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.049) rejected by structure 1 CONF 1 E = 92.48 ( 1.331) rejected by structure 16 Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.043) is unique and stored as structure 30 Minimization converged; gradient = 0.364E-01 .LT. 0.500E-01 CONF 1 E = 92.09 ( 0.036) rejected by structure 16 CONF 1 E = 102.90 ( 0.422) is unique and stored as structure 31 Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.047) rejected by structure 2 CONF 1 E = 102.85 ( 0.195) rejected by starting geometry Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01 CONF 1 E = 84.20 ( 0.047) replaces structure 19 Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01 CONF 1 E = 92.08 ( 0.049) rejected by structure 16 Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01 CONF 1 E = 94.10 ( 0.045) rejected by structure 4 CONF 1 E = 84.20 ( 0.051) rejected by structure 19 CONF 1 E = 102.85 ( 0.164) replaces structure 31 Minimization converged; gradient = 0.385E-01 .LT. 0.500E-01 CONF 1 E = 105.95 ( 0.039) rejected by starting geometry Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01 CONF 1 E = 91.68 ( 0.046) rejected by structure 18 Minimization converged; gradient = 0.383E-01 .LT. 0.500E-01 CONF 1 E = 108.92 ( 0.038) rejected by starting geometry Minimization converged; gradient = 0.455E-01 .LT. 0.500E-01 CONF 1 E = 94.10 ( 0.045) rejected by structure 4 CONF 1 E = 102.83 ( 0.162) replaces structure 31 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 84.19 ( 0.048) replaces structure 19 Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = 84.20 ( 0.047) rejected by structure 19 CONF 1 E = 118.30 ( 0.068) rejected by energy Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01 CONF 1 E = 81.36 ( 0.042) rejected by starting geometry Minimization converged; gradient = 0.440E-01 .LT. 0.500E-01 CONF 1 E = 74.58 ( 0.044) rejected by structure 1 Minimization converged; gradient = 0.420E-01 .LT. 0.500E-01 CONF 1 E = 94.09 ( 0.042) rejected by structure 4 CONF 1 E = 75.31 ( 0.098) rejected by structure 3 CONF 1 E = 84.23 ( 0.070) rejected by structure 19 CONF 1 E = 105.97 ( 0.119) rejected by structure 26 Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01 CONF 1 E = 66.78 ( 0.042) rejected by structure 25 CONF 1 E = 94.08 ( 0.071) replaces structure 4 Minimization converged; gradient = 0.374E-01 .LT. 0.500E-01 CONF 1 E = 86.36 ( 0.037) is unique and stored as structure 32 Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01 CONF 1 E = 85.56 ( 0.049) rejected by structure 7 CONF 1 E = 75.26 ( 0.627) replaces structure 3 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = 87.16 ( 0.048) rejected by starting geometry Minimization converged; gradient = 0.454E-01 .LT. 0.500E-01 CONF 1 E = 86.36 ( 0.045) rejected by starting geometry CONF 1 E = 84.34 ( 0.878) rejected by structure 19 Minimization converged; gradient = 0.368E-01 .LT. 0.500E-01 CONF 1 E = 89.82 ( 0.037) rejected by starting geometry CONF 1 E = 89.79 ( 1.254) rejected by structure 6 Minimization converged; gradient = 0.320E-01 .LT. 0.500E-01 CONF 1 E = 94.01 ( 0.032) replaces structure 9 Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01 CONF 1 E = 92.08 ( 0.038) rejected by starting geometry Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01 CONF 1 E = 74.59 ( 0.049) rejected by structure 1 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = 75.32 ( 0.049) rejected by structure 3 Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01 CONF 1 E = 88.05 ( 0.048) replaces structure 20 Minimization converged; gradient = 0.290E-01 .LT. 0.500E-01 CONF 1 E = 104.65 ( 0.029) replaces structure 23 Minimization converged; gradient = 0.298E-01 .LT. 0.500E-01 CONF 1 E = 104.59 ( 0.030) replaces structure 17 CONF 1 E = 74.60 ( 0.387) rejected by structure 1 Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = 84.22 ( 0.047) rejected by structure 19 Minimization converged; gradient = 0.347E-01 .LT. 0.500E-01 CONF 1 E = 75.30 ( 0.035) rejected by structure 3 Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01 CONF 1 E = 74.59 ( 0.042) rejected by structure 1 Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.044) rejected by structure 19 Minimization converged; gradient = 0.402E-01 .LT. 0.500E-01 CONF 1 E = 92.08 ( 0.040) rejected by structure 16 Minimization converged; gradient = 0.353E-01 .LT. 0.500E-01 CONF 1 E = 109.20 ( 0.035) rejected by starting geometry Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01 CONF 1 E = 87.31 ( 0.047) rejected by structure 11 Minimization converged; gradient = 0.373E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.037) rejected by starting geometry Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01 CONF 1 E = 105.25 ( 0.044) replaces structure 12 Minimization converged; gradient = 0.359E-01 .LT. 0.500E-01 CONF 1 E = 91.95 ( 0.036) rejected by structure 8 Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01 CONF 1 E = 91.95 ( 0.037) rejected by structure 8 Minimization converged; gradient = 0.319E-01 .LT. 0.500E-01 CONF 1 E = 81.98 ( 0.032) is unique and stored as structure 33 Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01 CONF 1 E = 81.39 ( 0.039) rejected by structure 2 CONF 1 E = 74.61 ( 0.792) rejected by structure 1 Minimization converged; gradient = 0.337E-01 .LT. 0.500E-01 CONF 1 E = 87.30 ( 0.034) rejected by structure 11 Minimization converged; gradient = 0.391E-01 .LT. 0.500E-01 CONF 1 E = 94.00 ( 0.039) replaces structure 9 Minimization converged; gradient = 0.375E-01 .LT. 0.500E-01 CONF 1 E = 74.59 ( 0.038) rejected by structure 1 Minimization converged; gradient = 0.496E-01 .LT. 0.500E-01 CONF 1 E = 84.18 ( 0.050) rejected by starting geometry CONF 1 E = 89.83 ( 0.082) rejected by structure 13 Minimization converged; gradient = 0.347E-01 .LT. 0.500E-01 CONF 1 E = 85.53 ( 0.035) rejected by starting geometry Minimization converged; gradient = 0.363E-01 .LT. 0.500E-01 CONF 1 E = 85.52 ( 0.036) rejected by structure 7 Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.047) rejected by structure 2 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 87.29 ( 0.048) rejected by starting geometry CONF 1 E = 84.23 ( 0.090) rejected by structure 19 CONF 1 E = 94.27 ( 8.776) is unique and stored as structure 34 Minimization converged; gradient = 0.400E-01 .LT. 0.500E-01 CONF 1 E = 105.95 ( 0.040) replaces structure 26 Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.046) replaces structure 2 Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.047) rejected by structure 6 CONF 1 E = 84.24 ( 0.453) rejected by structure 19 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = 88.04 ( 0.048) replaces structure 20 CONF 1 E = 106.15 ( 1.302) rejected by structure 26 Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = 66.78 ( 0.049) rejected by structure 25 CONF 1 E = 105.97 ( 0.432) rejected by structure 26 Minimization converged; gradient = 0.341E-01 .LT. 0.500E-01 CONF 1 E = 92.08 ( 0.034) rejected by starting geometry Minimization converged; gradient = 0.278E-01 .LT. 0.500E-01 CONF 1 E = 89.82 ( 0.028) rejected by structure 13 Minimization converged; gradient = 0.454E-01 .LT. 0.500E-01 CONF 1 E = 92.07 ( 0.045) rejected by structure 16 Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01 CONF 1 E = 105.97 ( 0.044) rejected by structure 26 CONF 1 E = 74.61 ( 0.071) rejected by structure 1 Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.049) rejected by structure 19 CONF 1 E = 102.90 ( 0.075) rejected by starting geometry Minimization converged; gradient = 0.433E-01 .LT. 0.500E-01 CONF 1 E = 104.61 ( 0.043) rejected by starting geometry CONF 1 E = 105.94 ( 0.084) replaces structure 26 CONF 1 E = 75.39 ( 0.769) rejected by structure 3 CONF 1 E = 102.85 ( 0.176) rejected by structure 31 CONF 1 E = 87.16 ( 0.556) rejected by structure 32 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 87.31 ( 0.048) rejected by structure 11 Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.045) rejected by structure 6 Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01 CONF 1 E = 105.97 ( 0.047) rejected by structure 26 Minimization converged; gradient = 0.404E-01 .LT. 0.500E-01 CONF 1 E = 74.58 ( 0.040) rejected by starting geometry CONF 1 E = 75.29 ( 0.057) rejected by starting geometry CONF 1 E = 91.92 ( 0.127) replaces structure 8 Minimization converged; gradient = 0.495E-01 .LT. 0.500E-01 CONF 1 E = 112.20 ( 0.050) is unique and stored as structure 35 Minimization converged; gradient = 0.500E-01 .LT. 0.500E-01 CONF 1 E = 75.28 ( 0.050) rejected by structure 3 CONF 1 E = 137.33 ( 1.830) rejected by energy CONF 1 E = 76.27 ( 2.211) rejected by structure 3 CONF 1 E = 75.29 ( 0.081) rejected by structure 3 CONF 1 E = 89.33 ( 0.086) rejected by structure 6 Minimization converged; gradient = 0.387E-01 .LT. 0.500E-01 CONF 1 E = 81.40 ( 0.039) rejected by structure 2 CONF 1 E = 96.70 ( 2.599) is unique and stored as structure 36 Minimization converged; gradient = 0.377E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.038) replaces structure 2 Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01 CONF 1 E = 102.90 ( 0.047) replaces structure 10 Minimization converged; gradient = 0.291E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.029) rejected by structure 1 CONF 1 E = 91.69 ( 6.786) is unique and stored as structure 37 Minimization converged; gradient = 0.467E-01 .LT. 0.500E-01 CONF 1 E = 66.79 ( 0.047) rejected by structure 25 CONF 1 E = 87.49 ( 7.162) rejected by structure 15 CONF 1 E = 91.93 ( 0.114) rejected by structure 8 CONF 1 E = 92.08 ( 0.239) rejected by structure 16 Minimization converged; gradient = 0.269E-01 .LT. 0.500E-01 CONF 1 E = 81.39 ( 0.027) rejected by structure 2 CONF 1 E = 84.21 ( 0.051) rejected by structure 19 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.048) rejected by starting geometry Minimization converged; gradient = 0.287E-01 .LT. 0.500E-01 CONF 1 E = 105.26 ( 0.029) rejected by structure 12 Minimization converged; gradient = 0.389E-01 .LT. 0.500E-01 CONF 1 E = 85.53 ( 0.039) rejected by starting geometry Minimization converged; gradient = 0.348E-01 .LT. 0.500E-01 CONF 1 E = 86.36 ( 0.035) rejected by starting geometry CONF 1 E = 74.60 ( 0.318) rejected by structure 1 Minimization converged; gradient = 0.355E-01 .LT. 0.500E-01 CONF 1 E = 85.54 ( 0.036) rejected by structure 7 CONF 1 E = 84.23 ( 0.198) rejected by structure 19 Minimization converged; gradient = 0.433E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.043) rejected by starting geometry Minimization converged; gradient = 0.323E-01 .LT. 0.500E-01 CONF 1 E = 88.06 ( 0.032) rejected by structure 20 Minimization converged; gradient = 0.276E-01 .LT. 0.500E-01 CONF 1 E = 91.66 ( 0.028) rejected by structure 18 CONF 1 E = 87.30 ( 0.077) replaces structure 11 Minimization converged; gradient = 0.401E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.040) rejected by structure 2 CONF 1 E = 83.41 ( 4.003) replaces structure 21 Minimization converged; gradient = 0.495E-01 .LT. 0.500E-01 CONF 1 E = 105.95 ( 0.050) rejected by structure 26 CONF 1 E = 103.17 ( 0.066) rejected by structure 10 Minimization converged; gradient = 0.313E-01 .LT. 0.500E-01 CONF 1 E = 81.40 ( 0.031) rejected by structure 2 Minimization converged; gradient = 0.321E-01 .LT. 0.500E-01 CONF 1 E = 105.28 ( 0.032) rejected by structure 12 Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01 CONF 1 E = 94.08 ( 0.049) rejected by structure 4 CONF 1 E = 90.04 ( 13.054) rejected by structure 15 Minimization converged; gradient = 0.336E-01 .LT. 0.500E-01 CONF 1 E = 87.17 ( 0.034) rejected by structure 32 CONF 1 E = 74.59 ( 0.304) rejected by structure 1 CONF 1 E = 85.55 ( 0.326) rejected by structure 7 CONF 1 E = 89.34 ( 0.110) rejected by structure 6 CONF 1 E = 142.03 ( 0.200) rejected by energy Minimization converged; gradient = 0.454E-01 .LT. 0.500E-01 CONF 1 E = 74.59 ( 0.045) rejected by structure 1 Minimization converged; gradient = 0.500E-01 .LT. 0.500E-01 CONF 1 E = 81.41 ( 0.050) rejected by structure 2 Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01 CONF 1 E = 66.78 ( 0.049) rejected by structure 25 Minimization converged; gradient = 0.461E-01 .LT. 0.500E-01 CONF 1 E = 109.19 ( 0.046) rejected by starting geometry CONF 1 E = 89.33 ( 0.216) rejected by structure 6 Minimization converged; gradient = 0.365E-01 .LT. 0.500E-01 CONF 1 E = 85.56 ( 0.037) rejected by structure 7 Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01 CONF 1 E = 82.01 ( 0.044) rejected by structure 33 Minimization converged; gradient = 0.392E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.039) rejected by structure 2 Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01 CONF 1 E = 74.58 ( 0.050) rejected by structure 1 CONF 1 E = 94.22 ( 0.773) rejected by structure 4 Minimization converged; gradient = 0.374E-01 .LT. 0.500E-01 CONF 1 E = 84.22 ( 0.037) rejected by structure 19 CONF 1 E = 81.67 ( 2.830) rejected by starting geometry Minimization converged; gradient = 0.319E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.032) rejected by starting geometry Minimization converged; gradient = 0.500E-01 .LT. 0.500E-01 CONF 1 E = 75.31 ( 0.050) rejected by structure 3 CONF 1 E = 90.15 ( 3.021) is unique and stored as structure 38 Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01 CONF 1 E = 108.89 ( 0.041) replaces structure 27 Minimization converged; gradient = 0.425E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.042) rejected by structure 26 Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01 CONF 1 E = 75.31 ( 0.037) rejected by structure 3 Minimization converged; gradient = 0.404E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.040) rejected by structure 3 Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.039) rejected by structure 6 CONF 1 E = 74.63 ( 0.566) rejected by structure 1 CONF 1 E = 94.09 ( 0.738) rejected by structure 4 CONF 1 E = 142.04 ( 0.120) rejected by energy CONF 1 E = 87.30 ( 0.335) rejected by starting geometry CONF 1 E = 92.08 ( 0.088) rejected by structure 16 Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01 CONF 1 E = 89.35 ( 0.037) rejected by starting geometry Minimization converged; gradient = 0.439E-01 .LT. 0.500E-01 CONF 1 E = 88.05 ( 0.044) rejected by structure 20 CONF 1 E = 112.76 ( 9.255) is unique and stored as structure 39 Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 CONF 1 E = 75.31 ( 0.047) rejected by structure 3 CONF 1 E = 90.87 ( 4.456) rejected by structure 6 Minimization converged; gradient = 0.304E-01 .LT. 0.500E-01 CONF 1 E = 120.73 ( 0.030) rejected by energy Minimization converged; gradient = 0.432E-01 .LT. 0.500E-01 CONF 1 E = 75.30 ( 0.043) rejected by structure 3 Minimization converged; gradient = 0.320E-01 .LT. 0.500E-01 CONF 1 E = 108.91 ( 0.032) rejected by structure 27 Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.047) rejected by structure 6 CONF 1 E = 75.46 ( 1.599) rejected by structure 3 Minimization converged; gradient = 0.343E-01 .LT. 0.500E-01 CONF 1 E = 91.65 ( 0.034) rejected by starting geometry CONF 1 E = 91.67 ( 13.586) rejected by starting geometry Minimization converged; gradient = 0.460E-01 .LT. 0.500E-01 CONF 1 E = 105.97 ( 0.046) rejected by structure 26 CONF 1 E = 84.23 ( 0.114) rejected by structure 19 Minimization converged; gradient = 0.360E-01 .LT. 0.500E-01 CONF 1 E = 81.97 ( 0.036) replaces structure 33 Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01 CONF 1 E = 84.22 ( 0.049) rejected by structure 19 Minimization converged; gradient = 0.321E-01 .LT. 0.500E-01 CONF 1 E = 87.16 ( 0.032) rejected by structure 32 Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01 CONF 1 E = 66.77 ( 0.048) replaces structure 25 CONF 1 E = 89.39 ( 0.518) rejected by structure 6 Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01 CONF 1 E = 104.69 ( 0.044) rejected by structure 23 Minimization converged; gradient = 0.357E-01 .LT. 0.500E-01 CONF 1 E = 87.15 ( 0.036) rejected by structure 32 CONF 1 E = 92.08 ( 0.065) rejected by structure 16 CONF 1 E = 84.23 ( 0.176) rejected by structure 19 Minimization converged; gradient = 0.430E-01 .LT. 0.500E-01 CONF 1 E = 120.72 ( 0.043) rejected by energy Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = 86.34 ( 0.047) replaces structure 32 Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.041) rejected by structure 19 CONF 1 E = 108.89 ( 0.262) rejected by starting geometry CONF 1 E = 94.10 ( 0.116) rejected by structure 4 CONF 1 E = 102.86 ( 0.236) rejected by structure 31 Minimization converged; gradient = 0.418E-01 .LT. 0.500E-01 CONF 1 E = 88.04 ( 0.042) rejected by structure 20 Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01 CONF 1 E = 89.82 ( 0.048) rejected by structure 13 CONF 1 E = 106.03 ( 1.490) rejected by structure 26 CONF 1 E = 75.31 ( 0.095) rejected by starting geometry CONF 1 E = 84.74 ( 1.783) is unique and stored as structure 40 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 89.82 ( 0.046) rejected by structure 13 Minimization converged; gradient = 0.351E-01 .LT. 0.500E-01 CONF 1 E = 84.22 ( 0.035) rejected by structure 19 CONF 1 E = 89.32 ( 0.075) rejected by structure 6 CONF 1 E = 84.25 ( 0.109) rejected by structure 19 Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = 89.82 ( 0.047) rejected by structure 13 Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01 CONF 1 E = 92.07 ( 0.042) rejected by structure 16 Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.048) rejected by structure 19 Minimization converged; gradient = 0.476E-01 .LT. 0.500E-01 CONF 1 E = 81.99 ( 0.048) rejected by structure 33 CONF 1 E = 92.11 ( 0.293) rejected by structure 16 Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01 CONF 1 E = 74.58 ( 0.045) rejected by structure 1 Minimization converged; gradient = 0.388E-01 .LT. 0.500E-01 CONF 1 E = 84.19 ( 0.039) rejected by starting geometry Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01 CONF 1 E = 91.67 ( 0.049) rejected by structure 18 Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01 CONF 1 E = 94.09 ( 0.046) rejected by structure 4 Minimization converged; gradient = 0.287E-01 .LT. 0.500E-01 CONF 1 E = 87.13 ( 0.029) rejected by structure 32 Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01 CONF 1 E = 84.20 ( 0.049) rejected by structure 19 CONF 1 E = 82.06 ( 2.675) rejected by structure 2 CONF 1 E = 105.99 ( 0.554) rejected by structure 26 Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01 CONF 1 E = 88.04 ( 0.042) rejected by starting geometry CONF 1 E = 110.32 ( 6.923) is unique and stored as structure 41 Minimization converged; gradient = 0.397E-01 .LT. 0.500E-01 CONF 1 E = 74.61 ( 0.040) rejected by structure 1 Minimization converged; gradient = 0.433E-01 .LT. 0.500E-01 CONF 1 E = 87.29 ( 0.043) replaces structure 11 Minimization converged; gradient = 0.414E-01 .LT. 0.500E-01 CONF 1 E = 89.36 ( 0.041) rejected by structure 6 Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.042) rejected by structure 6 Minimization converged; gradient = 0.403E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.040) rejected by structure 26 CONF 1 E = 89.43 ( 0.609) rejected by structure 6 Minimization converged; gradient = 0.359E-01 .LT. 0.500E-01 CONF 1 E = 89.30 ( 0.036) replaces structure 6 Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01 CONF 1 E = 89.83 ( 0.047) rejected by structure 13 Minimization converged; gradient = 0.364E-01 .LT. 0.500E-01 CONF 1 E = 91.66 ( 0.036) rejected by structure 18 Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01 CONF 1 E = 89.82 ( 0.045) rejected by structure 13 Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01 CONF 1 E = 66.78 ( 0.042) rejected by structure 25 Minimization converged; gradient = 0.336E-01 .LT. 0.500E-01 CONF 1 E = 81.39 ( 0.034) rejected by structure 2 Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01 CONF 1 E = 94.00 ( 0.044) rejected by structure 9 Minimization converged; gradient = 0.297E-01 .LT. 0.500E-01 CONF 1 E = 105.97 ( 0.030) rejected by structure 30 Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01 CONF 1 E = 81.98 ( 0.047) rejected by structure 33 Minimization converged; gradient = 0.253E-01 .LT. 0.500E-01 CONF 1 E = 88.05 ( 0.025) rejected by structure 20 CONF 1 E = 75.39 ( 0.681) rejected by structure 3 Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01 CONF 1 E = 94.09 ( 0.042) rejected by structure 4 Minimization converged; gradient = 0.460E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.046) rejected by structure 6 CONF 1 E = 105.36 ( 0.685) rejected by structure 12 Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01 CONF 1 E = 86.35 ( 0.042) rejected by structure 32 Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01 CONF 1 E = 85.55 ( 0.043) rejected by structure 7 Minimization converged; gradient = 0.405E-01 .LT. 0.500E-01 CONF 1 E = 74.59 ( 0.040) rejected by structure 1 CONF 1 E = 107.03 ( 2.366) rejected by structure 26 CONF 1 E = 89.81 ( 0.062) rejected by structure 13 Minimization converged; gradient = 0.343E-01 .LT. 0.500E-01 CONF 1 E = 105.97 ( 0.034) rejected by starting geometry Minimization converged; gradient = 0.418E-01 .LT. 0.500E-01 CONF 1 E = 108.91 ( 0.042) rejected by starting geometry Minimization converged; gradient = 0.271E-01 .LT. 0.500E-01 CONF 1 E = 84.20 ( 0.027) rejected by structure 19 CONF 1 E = 96.29 ( 4.567) is unique and stored as structure 42 Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01 CONF 1 E = 81.99 ( 0.046) rejected by structure 33 CONF 1 E = 92.07 ( 0.118) rejected by structure 16 Minimization converged; gradient = 0.231E-01 .LT. 0.500E-01 CONF 1 E = 105.95 ( 0.023) rejected by structure 26 Minimization converged; gradient = 0.352E-01 .LT. 0.500E-01 CONF 1 E = 102.89 ( 0.035) replaces structure 10 Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01 CONF 1 E = 109.21 ( 0.043) rejected by structure 22 CONF 1 E = 92.08 ( 0.059) rejected by structure 16 Minimization converged; gradient = 0.242E-01 .LT. 0.500E-01 CONF 1 E = 105.95 ( 0.024) rejected by structure 26 CONF 1 E = 94.11 ( 0.066) rejected by structure 4 CONF 1 E = 89.97 ( 1.798) replaces structure 38 Minimization converged; gradient = 0.405E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.041) rejected by structure 6 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = 66.76 ( 0.048) rejected by starting geometry Minimization converged; gradient = 0.332E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.033) rejected by structure 2 Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01 CONF 1 E = 91.65 ( 0.044) rejected by structure 18 CONF 1 E = 89.53 ( 1.059) rejected by structure 6 Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01 CONF 1 E = 88.07 ( 0.047) rejected by structure 20 Minimization converged; gradient = 0.420E-01 .LT. 0.500E-01 CONF 1 E = 94.02 ( 0.042) rejected by structure 9 Minimization converged; gradient = 0.407E-01 .LT. 0.500E-01 CONF 1 E = 105.97 ( 0.041) rejected by structure 26 CONF 1 E = 92.11 ( 0.474) rejected by structure 16 Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01 CONF 1 E = 89.81 ( 0.045) rejected by structure 13 Minimization converged; gradient = 0.440E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.044) rejected by structure 19 CONF 1 E = 74.60 ( 0.340) rejected by structure 1 Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01 CONF 1 E = 66.77 ( 0.046) replaces structure 25 Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.048) rejected by structure 2 Minimization converged; gradient = 0.375E-01 .LT. 0.500E-01 CONF 1 E = 104.58 ( 0.038) replaces structure 17 CONF 1 E = 94.56 ( 2.723) is unique and stored as structure 43 Minimization converged; gradient = 0.426E-01 .LT. 0.500E-01 CONF 1 E = 108.89 ( 0.043) rejected by structure 27 Minimization converged; gradient = 0.402E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.040) rejected by structure 19 Minimization converged; gradient = 0.336E-01 .LT. 0.500E-01 CONF 1 E = 94.10 ( 0.034) rejected by structure 4 Minimization converged; gradient = 0.349E-01 .LT. 0.500E-01 CONF 1 E = 103.81 ( 0.035) rejected by structure 10 CONF 1 E = 140.98 ( 4.208) rejected by energy Minimization converged; gradient = 0.254E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.025) replaces structure 2 CONF 1 E = 89.33 ( 0.165) rejected by structure 6 Minimization converged; gradient = 0.345E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.035) replaces structure 30 Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01 CONF 1 E = 75.28 ( 0.045) rejected by structure 3 Minimization converged; gradient = 0.261E-01 .LT. 0.500E-01 CONF 1 E = 88.04 ( 0.026) replaces structure 20 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = 85.54 ( 0.048) rejected by structure 7 Minimization converged; gradient = 0.363E-01 .LT. 0.500E-01 CONF 1 E = 105.27 ( 0.036) rejected by structure 12 Minimization converged; gradient = 0.302E-01 .LT. 0.500E-01 CONF 1 E = 87.30 ( 0.030) rejected by structure 11 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.048) rejected by structure 1 CONF 1 E = 102.86 ( 0.151) rejected by structure 31 Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01 CONF 1 E = 94.10 ( 0.045) rejected by structure 4 CONF 1 E = 94.02 ( 0.100) rejected by starting geometry Minimization converged; gradient = 0.268E-01 .LT. 0.500E-01 CONF 1 E = 104.66 ( 0.027) rejected by structure 23 Minimization converged; gradient = 0.418E-01 .LT. 0.500E-01 CONF 1 E = 75.30 ( 0.042) rejected by structure 3 Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01 CONF 1 E = 74.59 ( 0.043) rejected by structure 1 Minimization converged; gradient = 0.430E-01 .LT. 0.500E-01 CONF 1 E = 84.19 ( 0.043) rejected by structure 19 Minimization converged; gradient = 0.383E-01 .LT. 0.500E-01 CONF 1 E = 104.58 ( 0.038) replaces structure 17 Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.037) rejected by structure 3 Minimization converged; gradient = 0.337E-01 .LT. 0.500E-01 CONF 1 E = 109.20 ( 0.034) rejected by structure 22 Minimization converged; gradient = 0.397E-01 .LT. 0.500E-01 CONF 1 E = 102.90 ( 0.040) rejected by starting geometry Minimization converged; gradient = 0.387E-01 .LT. 0.500E-01 CONF 1 E = 66.77 ( 0.039) rejected by structure 25 Minimization converged; gradient = 0.299E-01 .LT. 0.500E-01 CONF 1 E = 105.98 ( 0.030) rejected by structure 26 CONF 1 E = 75.37 ( 0.375) rejected by structure 3 CONF 1 E = 105.96 ( 0.054) rejected by starting geometry Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = 109.21 ( 0.046) rejected by structure 22 Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01 CONF 1 E = 66.78 ( 0.037) rejected by structure 25 Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01 CONF 1 E = 104.66 ( 0.047) rejected by structure 23 CONF 1 E = 76.47 ( 2.134) rejected by structure 3 CONF 1 E = 75.29 ( 0.541) rejected by structure 3 CONF 1 E = 94.98 ( 9.314) is unique and stored as structure 44 CONF 1 E = 84.21 ( 0.180) rejected by structure 19 Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01 CONF 1 E = 88.04 ( 0.041) replaces structure 20 CONF 1 E = 89.33 ( 0.254) rejected by structure 6 CONF 1 E = 92.12 ( 8.068) is unique and stored as structure 45 Minimization converged; gradient = 0.413E-01 .LT. 0.500E-01 CONF 1 E = 89.32 ( 0.041) rejected by structure 6 CONF 1 E = 89.45 ( 0.876) rejected by structure 6 Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01 CONF 1 E = 94.11 ( 0.049) rejected by structure 4 Minimization converged; gradient = 0.378E-01 .LT. 0.500E-01 CONF 1 E = 85.52 ( 0.038) rejected by structure 7 Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = 75.30 ( 0.046) rejected by structure 3 Minimization converged; gradient = 0.367E-01 .LT. 0.500E-01 CONF 1 E = 94.00 ( 0.037) replaces structure 9 Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 CONF 1 E = 130.81 ( 0.047) rejected by energy Minimization converged; gradient = 0.433E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.043) rejected by structure 6 Minimization converged; gradient = 0.366E-01 .LT. 0.500E-01 CONF 1 E = 89.81 ( 0.037) rejected by structure 13 CONF 1 E = 105.97 ( 0.053) rejected by structure 26 Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01 CONF 1 E = 105.25 ( 0.041) rejected by structure 12 Minimization converged; gradient = 0.281E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.028) rejected by structure 26 Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.049) rejected by structure 6 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.046) rejected by structure 6 Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01 CONF 1 E = 66.78 ( 0.045) rejected by starting geometry Minimization converged; gradient = 0.308E-01 .LT. 0.500E-01 CONF 1 E = 74.59 ( 0.031) rejected by starting geometry CONF 1 E = 94.10 ( 0.172) rejected by structure 4 Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01 CONF 1 E = 91.95 ( 0.048) rejected by structure 8 CONF 1 E = 82.34 ( 3.612) rejected by starting geometry Minimization converged; gradient = 0.384E-01 .LT. 0.500E-01 CONF 1 E = 74.62 ( 0.038) rejected by structure 1 CONF 1 E = 92.62 ( 1.493) is unique and stored as structure 46 CONF 1 E = 102.91 ( 0.091) rejected by structure 10 Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01 CONF 1 E = 84.22 ( 0.049) rejected by structure 19 CONF 1 E = 87.13 ( 0.051) rejected by structure 32 Minimization converged; gradient = 0.382E-01 .LT. 0.500E-01 CONF 1 E = 92.06 ( 0.038) rejected by structure 16 Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01 CONF 1 E = 92.09 ( 0.039) rejected by structure 16 Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.049) rejected by structure 19 Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01 CONF 1 E = 92.07 ( 0.048) rejected by structure 16 Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01 CONF 1 E = 92.07 ( 0.045) rejected by structure 16 Minimization converged; gradient = 0.500E-01 .LT. 0.500E-01 CONF 1 E = 84.23 ( 0.050) rejected by structure 19 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = 74.59 ( 0.049) rejected by structure 1 Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01 CONF 1 E = 91.92 ( 0.046) rejected by structure 8 CONF 1 E = 84.33 ( 0.718) rejected by structure 19 Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01 CONF 1 E = 88.06 ( 0.043) rejected by structure 20 CONF 1 E = 103.21 ( 0.075) rejected by structure 10 Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.042) rejected by structure 2 CONF 1 E = 87.36 ( 0.505) rejected by starting geometry Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01 CONF 1 E = 87.31 ( 0.041) rejected by structure 11 CONF 1 E = 89.33 ( 0.277) rejected by starting geometry Minimization converged; gradient = 0.499E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.050) rejected by structure 6 Minimization converged; gradient = 0.420E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.042) rejected by structure 26 Minimization converged; gradient = 0.334E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.033) rejected by structure 6 Minimization converged; gradient = 0.217E-01 .LT. 0.500E-01 CONF 1 E = 86.36 ( 0.022) rejected by structure 32 Minimization converged; gradient = 0.440E-01 .LT. 0.500E-01 CONF 1 E = 74.61 ( 0.044) rejected by structure 1 CONF 1 E = 81.40 ( 0.075) rejected by structure 2 Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.046) rejected by structure 6 Minimization converged; gradient = 0.331E-01 .LT. 0.500E-01 CONF 1 E = 84.45 ( 0.033) rejected by structure 29 Minimization converged; gradient = 0.399E-01 .LT. 0.500E-01 CONF 1 E = 92.08 ( 0.040) rejected by structure 16 CONF 1 E = 77.73 ( 3.035) is unique and stored as structure 47 Minimization converged; gradient = 0.500E-01 .LT. 0.500E-01 CONF 1 E = 75.30 ( 0.050) rejected by structure 3 Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.047) rejected by structure 29 CONF 1 E = 102.84 ( 0.149) rejected by structure 31 Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.037) rejected by structure 6 CONF 1 E = 75.28 ( 0.783) rejected by structure 3 Minimization converged; gradient = 0.276E-01 .LT. 0.500E-01 CONF 1 E = 75.30 ( 0.028) rejected by starting geometry Minimization converged; gradient = 0.357E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.036) rejected by structure 3 CONF 1 E = 91.64 ( 4.568) replaces structure 34 CONF 1 E = 75.30 ( 0.486) rejected by structure 3 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.046) rejected by structure 6 CONF 1 E = 93.96 ( 1.440) replaces structure 43 Minimization converged; gradient = 0.385E-01 .LT. 0.500E-01 CONF 1 E = 94.11 ( 0.039) rejected by structure 4 CONF 1 E = 84.20 ( 0.287) rejected by structure 19 Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01 CONF 1 E = 105.95 ( 0.049) replaces structure 30 CONF 1 E = 75.30 ( 0.236) rejected by structure 3 CONF 1 E = 84.21 ( 0.443) rejected by structure 19 Minimization converged; gradient = 0.388E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.039) rejected by structure 2 Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01 CONF 1 E = 109.20 ( 0.041) replaces structure 22 Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01 CONF 1 E = 104.58 ( 0.049) rejected by structure 17 Minimization converged; gradient = 0.495E-01 .LT. 0.500E-01 CONF 1 E = 104.59 ( 0.049) rejected by starting geometry Minimization converged; gradient = 0.333E-01 .LT. 0.500E-01 CONF 1 E = 105.95 ( 0.033) rejected by structure 26 Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.038) rejected by structure 3 CONF 1 E = 107.34 ( 6.645) rejected by starting geometry Minimization converged; gradient = 0.236E-01 .LT. 0.500E-01 CONF 1 E = 94.08 ( 0.024) rejected by structure 4 CONF 1 E = 87.31 ( 0.155) rejected by structure 11 CONF 1 E = 89.33 ( 0.238) rejected by structure 6 Minimization converged; gradient = 0.393E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.039) rejected by structure 6 CONF 1 E = 77.55 ( 2.180) replaces structure 47 Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = 94.01 ( 0.046) rejected by structure 9 Minimization converged; gradient = 0.319E-01 .LT. 0.500E-01 CONF 1 E = 120.71 ( 0.032) rejected by energy CONF 1 E = 91.94 ( 0.539) rejected by structure 8 Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.037) replaces structure 2 CONF 1 E = 75.28 ( 0.067) rejected by structure 3 Minimization converged; gradient = 0.492E-01 .LT. 0.500E-01 CONF 1 E = 81.36 ( 0.049) replaces structure 2 CONF 1 E = 82.07 ( 2.711) rejected by starting geometry Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.043) rejected by structure 1 CONF 1 E = 89.33 ( 0.135) rejected by structure 6 CONF 1 E = 84.23 ( 0.077) rejected by starting geometry Minimization converged; gradient = 0.380E-01 .LT. 0.500E-01 CONF 1 E = 104.66 ( 0.038) rejected by structure 23 Minimization converged; gradient = 0.416E-01 .LT. 0.500E-01 CONF 1 E = 85.53 ( 0.042) rejected by structure 7 Minimization converged; gradient = 0.296E-01 .LT. 0.500E-01 CONF 1 E = 85.55 ( 0.030) rejected by starting geometry CONF 1 E = 87.17 ( 0.088) rejected by starting geometry Minimization converged; gradient = 0.329E-01 .LT. 0.500E-01 CONF 1 E = 105.28 ( 0.033) rejected by structure 12 Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01 CONF 1 E = 87.27 ( 0.044) rejected by starting geometry Minimization converged; gradient = 0.381E-01 .LT. 0.500E-01 CONF 1 E = 89.79 ( 0.038) replaces structure 13 CONF 1 E = 76.62 ( 2.154) rejected by structure 3 Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01 CONF 1 E = 84.20 ( 0.041) rejected by structure 19 CONF 1 E = 118.33 ( 0.279) rejected by energy CONF 1 E = 105.97 ( 0.100) rejected by structure 26 Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = 89.35 ( 0.046) rejected by structure 6 Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01 CONF 1 E = 87.32 ( 0.048) rejected by structure 11 CONF 1 E = 92.07 ( 0.111) rejected by structure 16 Minimization converged; gradient = 0.376E-01 .LT. 0.500E-01 CONF 1 E = 81.36 ( 0.038) replaces structure 2 CONF 1 E = 89.73 ( 1.868) rejected by structure 6 Minimization converged; gradient = 0.326E-01 .LT. 0.500E-01 CONF 1 E = 94.01 ( 0.033) rejected by structure 9 Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01 CONF 1 E = 94.12 ( 0.045) rejected by structure 4 Minimization converged; gradient = 0.436E-01 .LT. 0.500E-01 CONF 1 E = 94.10 ( 0.044) rejected by structure 4 CONF 1 E = 97.52 ( 1.099) is unique and stored as structure 48 Minimization converged; gradient = 0.403E-01 .LT. 0.500E-01 CONF 1 E = 140.77 ( 0.040) rejected by energy Minimization converged; gradient = 0.360E-01 .LT. 0.500E-01 CONF 1 E = 66.78 ( 0.036) rejected by structure 25 Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01 CONF 1 E = 93.99 ( 0.044) replaces structure 9 Minimization converged; gradient = 0.350E-01 .LT. 0.500E-01 CONF 1 E = 89.82 ( 0.035) rejected by structure 13 Minimization converged; gradient = 0.499E-01 .LT. 0.500E-01 CONF 1 E = 85.55 ( 0.050) rejected by structure 7 CONF 1 E = 74.59 ( 0.076) rejected by structure 1 Minimization converged; gradient = 0.454E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.045) rejected by structure 1 CONF 1 E = 89.82 ( 0.294) rejected by structure 13 CONF 1 E = 74.60 ( 0.199) rejected by structure 1 Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.048) rejected by structure 2 Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01 CONF 1 E = 92.06 ( 0.048) rejected by structure 16 Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = 88.04 ( 0.046) replaces structure 20 Minimization converged; gradient = 0.436E-01 .LT. 0.500E-01 CONF 1 E = 75.31 ( 0.044) rejected by structure 3 Minimization converged; gradient = 0.433E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.043) rejected by structure 3 CONF 1 E = 75.49 ( 0.944) rejected by structure 3 CONF 1 E = 91.98 ( 0.166) rejected by structure 8 Minimization converged; gradient = 0.366E-01 .LT. 0.500E-01 CONF 1 E = 89.82 ( 0.037) rejected by structure 13 CONF 1 E = 92.58 ( 0.566) replaces structure 46 Minimization converged; gradient = 0.343E-01 .LT. 0.500E-01 CONF 1 E = 87.32 ( 0.034) rejected by structure 11 Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01 CONF 1 E = 109.18 ( 0.045) replaces structure 22 CONF 1 E = 75.28 ( 0.132) rejected by structure 3 Minimization converged; gradient = 0.393E-01 .LT. 0.500E-01 CONF 1 E = 142.04 ( 0.039) rejected by energy Minimization converged; gradient = 0.414E-01 .LT. 0.500E-01 CONF 1 E = 84.22 ( 0.041) rejected by structure 19 Minimization converged; gradient = 0.392E-01 .LT. 0.500E-01 CONF 1 E = 91.67 ( 0.039) rejected by structure 18 Minimization converged; gradient = 0.326E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.033) rejected by structure 19 CONF 1 E = 89.34 ( 0.318) rejected by structure 6 CONF 1 E = 105.26 ( 0.055) rejected by structure 12 Minimization converged; gradient = 0.439E-01 .LT. 0.500E-01 CONF 1 E = 140.76 ( 0.044) rejected by energy Minimization converged; gradient = 0.439E-01 .LT. 0.500E-01 CONF 1 E = 85.53 ( 0.044) rejected by structure 7 CONF 1 E = 90.03 ( 1.675) rejected by structure 13 Minimization converged; gradient = 0.362E-01 .LT. 0.500E-01 CONF 1 E = 84.43 ( 0.036) rejected by structure 29 Minimization converged; gradient = 0.347E-01 .LT. 0.500E-01 CONF 1 E = 105.98 ( 0.035) rejected by structure 30 Minimization converged; gradient = 0.227E-01 .LT. 0.500E-01 CONF 1 E = 92.08 ( 0.023) rejected by structure 16 Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.045) rejected by starting geometry Minimization converged; gradient = 0.402E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.040) rejected by structure 2 Minimization converged; gradient = 0.324E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.032) rejected by structure 2 CONF 1 E = 89.36 ( 0.744) rejected by structure 6 Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.045) rejected by starting geometry Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01 CONF 1 E = 94.08 ( 0.045) rejected by structure 4 Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = 85.53 ( 0.049) rejected by starting geometry Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 CONF 1 E = 85.55 ( 0.047) rejected by structure 7 CONF 1 E = 102.90 ( 0.061) rejected by structure 10 Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01 CONF 1 E = 87.30 ( 0.042) rejected by starting geometry CONF 1 E = 102.87 ( 0.150) rejected by structure 31 Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.047) rejected by structure 3 CONF 1 E = 142.04 ( 0.111) rejected by energy Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01 CONF 1 E = 89.81 ( 0.041) rejected by starting geometry CONF 1 E = 84.20 ( 0.069) rejected by structure 19 Minimization converged; gradient = 0.425E-01 .LT. 0.500E-01 CONF 1 E = 74.58 ( 0.042) rejected by structure 1 Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01 CONF 1 E = 108.91 ( 0.046) rejected by structure 27 Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01 CONF 1 E = 94.00 ( 0.047) rejected by structure 9 Minimization converged; gradient = 0.415E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.042) rejected by structure 1 CONF 1 E = 108.95 ( 0.695) rejected by structure 27 CONF 1 E = 75.31 ( 0.216) rejected by structure 3 Minimization converged; gradient = 0.437E-01 .LT. 0.500E-01 CONF 1 E = 84.20 ( 0.044) rejected by structure 19 Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.043) rejected by structure 30 CONF 1 E = 91.92 ( 0.063) rejected by structure 8 Minimization converged; gradient = 0.377E-01 .LT. 0.500E-01 CONF 1 E = 84.23 ( 0.038) rejected by structure 19 CONF 1 E = 84.22 ( 0.773) rejected by structure 19 Minimization converged; gradient = 0.454E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.045) rejected by structure 3 Minimization converged; gradient = 0.361E-01 .LT. 0.500E-01 CONF 1 E = 84.20 ( 0.036) rejected by structure 19 Minimization converged; gradient = 0.410E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.041) rejected by structure 3 CONF 1 E = 96.53 ( 2.578) replaces structure 36 Minimization converged; gradient = 0.361E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.036) rejected by structure 6 CONF 1 E = 84.24 ( 0.324) rejected by structure 19 CONF 1 E = 102.83 ( 0.228) rejected by structure 31 CONF 1 E = 98.89 ( 6.652) is unique and stored as structure 49 CONF 1 E = 87.30 ( 0.068) rejected by structure 11 Minimization converged; gradient = 0.381E-01 .LT. 0.500E-01 CONF 1 E = 105.98 ( 0.038) rejected by structure 30 Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = 88.05 ( 0.046) rejected by structure 20 Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01 CONF 1 E = 103.83 ( 0.042) rejected by structure 10 Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.047) rejected by structure 30 Minimization converged; gradient = 0.396E-01 .LT. 0.500E-01 CONF 1 E = 92.08 ( 0.040) rejected by structure 16 CONF 1 E = 142.04 ( 0.248) rejected by energy CONF 1 E = 84.21 ( 0.180) rejected by structure 19 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = 87.31 ( 0.049) rejected by structure 11 Minimization converged; gradient = 0.420E-01 .LT. 0.500E-01 CONF 1 E = 120.70 ( 0.042) rejected by energy Minimization converged; gradient = 0.328E-01 .LT. 0.500E-01 CONF 1 E = 88.06 ( 0.033) rejected by structure 20 Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01 CONF 1 E = 88.03 ( 0.042) replaces structure 20 Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01 CONF 1 E = 109.19 ( 0.042) rejected by structure 22 CONF 1 E = 89.34 ( 0.099) rejected by structure 6 CONF 1 E = 92.20 ( 1.196) rejected by structure 16 Minimization converged; gradient = 0.321E-01 .LT. 0.500E-01 CONF 1 E = 66.77 ( 0.032) rejected by structure 25 CONF 1 E = 94.17 ( 0.676) rejected by structure 4 Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.046) rejected by structure 1 Minimization converged; gradient = 0.360E-01 .LT. 0.500E-01 CONF 1 E = 109.21 ( 0.036) rejected by structure 22 Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01 CONF 1 E = 81.40 ( 0.044) rejected by structure 2 Minimization converged; gradient = 0.268E-01 .LT. 0.500E-01 CONF 1 E = 66.79 ( 0.027) rejected by starting geometry Minimization converged; gradient = 0.367E-01 .LT. 0.500E-01 CONF 1 E = 104.61 ( 0.037) rejected by structure 17 CONF 1 E = 116.41 ( 0.529) is unique and stored as structure 50 Minimization converged; gradient = 0.492E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.049) rejected by structure 2 Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01 CONF 1 E = 66.78 ( 0.047) rejected by structure 25 Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01 CONF 1 E = 105.26 ( 0.048) rejected by structure 12 CONF 1 E = 75.29 ( 0.276) rejected by structure 3 Minimization converged; gradient = 0.500E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.050) rejected by structure 6 CONF 1 E = 89.56 ( 0.946) rejected by structure 6 Minimization converged; gradient = 0.354E-01 .LT. 0.500E-01 CONF 1 E = 89.83 ( 0.035) rejected by structure 13 Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01 CONF 1 E = 74.59 ( 0.044) rejected by structure 1 CONF 1 E = 75.31 ( 0.504) rejected by structure 3 Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = 108.90 ( 0.047) rejected by structure 27 CONF 1 E = 75.73 ( 2.307) rejected by structure 3 CONF 1 E = 75.32 ( 1.360) rejected by structure 3 CONF 1 E = 75.31 ( 0.647) rejected by structure 3 Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01 CONF 1 E = 118.29 ( 0.043) rejected by energy Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01 CONF 1 E = 81.98 ( 0.046) rejected by structure 33 Minimization converged; gradient = 0.425E-01 .LT. 0.500E-01 CONF 1 E = 75.31 ( 0.043) rejected by structure 3 Minimization converged; gradient = 0.495E-01 .LT. 0.500E-01 CONF 1 E = 81.39 ( 0.050) rejected by structure 2 CONF 1 E = 84.28 ( 1.054) rejected by starting geometry Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01 CONF 1 E = 84.48 ( 0.045) rejected by starting geometry CONF 1 E = 102.85 ( 0.263) rejected by structure 31 CONF 1 E = 74.59 ( 0.181) rejected by structure 1 CONF 1 E = 91.34 ( 5.731) replaces structure 34 CONF 1 E = 75.46 ( 1.803) rejected by structure 3 CONF 1 E = 89.45 ( 1.301) rejected by structure 6 Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01 CONF 1 E = 88.05 ( 0.047) rejected by starting geometry Minimization converged; gradient = 0.440E-01 .LT. 0.500E-01 CONF 1 E = 89.81 ( 0.044) rejected by structure 13 Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01 CONF 1 E = 104.67 ( 0.041) rejected by structure 23 CONF 1 E = 75.27 ( 0.266) rejected by structure 3 Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01 CONF 1 E = 105.27 ( 0.045) rejected by structure 12 Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01 CONF 1 E = 75.30 ( 0.043) rejected by structure 3 CONF 1 E = 87.33 ( 0.439) rejected by structure 11 Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01 CONF 1 E = 118.27 ( 0.046) rejected by energy Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01 CONF 1 E = 105.99 ( 0.049) rejected by structure 26 CONF 1 E = 84.22 ( 0.052) rejected by structure 19 CONF 1 E = 84.23 ( 0.676) rejected by structure 19 Minimization converged; gradient = 0.376E-01 .LT. 0.500E-01 CONF 1 E = 105.98 ( 0.038) rejected by structure 30 Minimization converged; gradient = 0.358E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.036) rejected by structure 6 Minimization converged; gradient = 0.429E-01 .LT. 0.500E-01 CONF 1 E = 89.81 ( 0.043) rejected by structure 13 CONF 1 E = 84.25 ( 0.389) rejected by structure 19 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 84.23 ( 0.048) rejected by structure 19 Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01 CONF 1 E = 88.03 ( 0.044) replaces structure 20 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.046) rejected by structure 6 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 74.62 ( 0.046) rejected by structure 1 Minimization converged; gradient = 0.384E-01 .LT. 0.500E-01 CONF 1 E = 81.39 ( 0.038) rejected by structure 2 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = 88.04 ( 0.048) rejected by structure 20 Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01 CONF 1 E = 88.04 ( 0.045) rejected by structure 20 Minimization converged; gradient = 0.476E-01 .LT. 0.500E-01 CONF 1 E = 75.28 ( 0.048) rejected by structure 3 Minimization converged; gradient = 0.479E-01 .LT. 0.500E-01 CONF 1 E = 104.61 ( 0.048) rejected by starting geometry Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01 CONF 1 E = 104.67 ( 0.050) rejected by starting geometry Minimization converged; gradient = 0.455E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.046) rejected by structure 29 Minimization converged; gradient = 0.409E-01 .LT. 0.500E-01 CONF 1 E = 140.75 ( 0.041) rejected by energy CONF 1 E = 103.05 ( 0.617) rejected by structure 31 Minimization converged; gradient = 0.479E-01 .LT. 0.500E-01 CONF 1 E = 91.65 ( 0.048) rejected by structure 18 Minimization converged; gradient = 0.377E-01 .LT. 0.500E-01 CONF 1 E = 104.65 ( 0.038) replaces structure 23 Minimization converged; gradient = 0.244E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.024) rejected by structure 6 CONF 1 E = 103.19 ( 0.332) rejected by structure 10 Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.043) rejected by structure 3 Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.039) rejected by structure 6 Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 CONF 1 E = 87.32 ( 0.047) rejected by structure 11 CONF 1 E = 81.99 ( 1.629) rejected by structure 2 CONF 1 E = 138.83 ( 0.182) rejected by energy Minimization converged; gradient = 0.323E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.032) rejected by structure 6 Minimization converged; gradient = 0.299E-01 .LT. 0.500E-01 CONF 1 E = 74.62 ( 0.030) rejected by structure 1 Minimization converged; gradient = 0.387E-01 .LT. 0.500E-01 CONF 1 E = 89.84 ( 0.039) rejected by structure 13 Minimization converged; gradient = 0.385E-01 .LT. 0.500E-01 CONF 1 E = 74.61 ( 0.039) rejected by structure 1 Minimization converged; gradient = 0.380E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.038) rejected by structure 2 Minimization converged; gradient = 0.455E-01 .LT. 0.500E-01 CONF 1 E = 85.53 ( 0.046) rejected by structure 7 CONF 1 E = 83.32 ( 7.870) is unique and stored as structure 51 Minimization converged; gradient = 0.467E-01 .LT. 0.500E-01 CONF 1 E = 105.27 ( 0.047) rejected by structure 12 Minimization converged; gradient = 0.392E-01 .LT. 0.500E-01 CONF 1 E = 105.94 ( 0.039) replaces structure 26 Minimization converged; gradient = 0.376E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.038) rejected by structure 2 Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01 CONF 1 E = 75.31 ( 0.047) rejected by structure 3 CONF 1 E = 89.96 ( 2.114) rejected by structure 6 Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.037) rejected by structure 30 Minimization converged; gradient = 0.340E-01 .LT. 0.500E-01 CONF 1 E = 89.32 ( 0.034) rejected by structure 6 Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = 103.18 ( 0.049) rejected by structure 10 CONF 1 E = 105.94 ( 0.143) rejected by structure 26 Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.047) rejected by structure 3 Minimization converged; gradient = 0.400E-01 .LT. 0.500E-01 CONF 1 E = 120.72 ( 0.040) rejected by energy Minimization converged; gradient = 0.425E-01 .LT. 0.500E-01 CONF 1 E = 89.83 ( 0.043) rejected by structure 13 Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01 CONF 1 E = 102.90 ( 0.046) rejected by structure 10 CONF 1 E = 77.10 ( 4.253) replaces structure 47 CONF 1 E = 92.09 ( 0.233) rejected by structure 16 Minimization converged; gradient = 0.361E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.036) rejected by structure 3 Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01 CONF 1 E = 102.89 ( 0.045) replaces structure 10 CONF 1 E = 83.12 ( 6.184) replaces structure 21 CONF 1 E = 87.32 ( 0.054) rejected by starting geometry Minimization converged; gradient = 0.451E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.045) rejected by structure 6 Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01 CONF 1 E = 84.22 ( 0.038) rejected by structure 19 Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01 CONF 1 E = 88.04 ( 0.044) rejected by structure 20 Minimization converged; gradient = 0.310E-01 .LT. 0.500E-01 CONF 1 E = 106.00 ( 0.031) rejected by structure 26 Minimization converged; gradient = 0.345E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.034) rejected by structure 3 Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.041) rejected by structure 6 CONF 1 E = 102.91 ( 0.066) rejected by structure 10 CONF 1 E = 74.59 ( 0.447) rejected by structure 1 CONF 1 E = 74.60 ( 0.129) rejected by structure 1 Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01 CONF 1 E = 92.09 ( 0.048) rejected by starting geometry Minimization converged; gradient = 0.326E-01 .LT. 0.500E-01 CONF 1 E = 89.82 ( 0.033) rejected by structure 13 Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01 CONF 1 E = 92.08 ( 0.046) rejected by structure 16 Minimization converged; gradient = 0.380E-01 .LT. 0.500E-01 CONF 1 E = 94.10 ( 0.038) rejected by structure 4 Minimization converged; gradient = 0.387E-01 .LT. 0.500E-01 CONF 1 E = 74.61 ( 0.039) rejected by structure 1 Minimization converged; gradient = 0.367E-01 .LT. 0.500E-01 CONF 1 E = 88.05 ( 0.037) rejected by structure 20 Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = 88.03 ( 0.046) rejected by structure 20 CONF 1 E = 75.36 ( 0.310) rejected by structure 3 Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01 CONF 1 E = 104.67 ( 0.039) rejected by structure 23 Minimization converged; gradient = 0.335E-01 .LT. 0.500E-01 CONF 1 E = 92.07 ( 0.033) rejected by structure 16 Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01 CONF 1 E = 74.57 ( 0.047) replaces structure 1 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 88.05 ( 0.046) rejected by structure 20 Minimization converged; gradient = 0.413E-01 .LT. 0.500E-01 CONF 1 E = 109.20 ( 0.041) rejected by structure 22 Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01 CONF 1 E = 87.18 ( 0.050) rejected by structure 32 Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01 CONF 1 E = 112.23 ( 0.045) rejected by structure 35 Minimization converged; gradient = 0.410E-01 .LT. 0.500E-01 CONF 1 E = 91.68 ( 0.041) rejected by structure 18 CONF 1 E = 75.32 ( 0.168) rejected by structure 3 Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = 89.83 ( 0.046) rejected by structure 13 CONF 1 E = 88.16 ( 0.949) rejected by structure 20 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 112.21 ( 0.046) rejected by structure 35 Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01 CONF 1 E = 102.88 ( 0.046) replaces structure 10 CONF 1 E = 92.47 ( 2.079) rejected by structure 16 CONF 1 E = 138.57 ( 0.762) rejected by energy Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01 CONF 1 E = 89.30 ( 0.047) rejected by structure 6 Minimization converged; gradient = 0.460E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.046) rejected by structure 6 Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01 CONF 1 E = 87.31 ( 0.038) rejected by structure 11 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = 89.82 ( 0.049) rejected by structure 13 Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01 CONF 1 E = 75.27 ( 0.043) rejected by starting geometry Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = 89.81 ( 0.047) rejected by structure 13 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 108.92 ( 0.048) rejected by structure 27 Minimization converged; gradient = 0.337E-01 .LT. 0.500E-01 CONF 1 E = 81.39 ( 0.034) rejected by starting geometry Minimization converged; gradient = 0.386E-01 .LT. 0.500E-01 CONF 1 E = 81.98 ( 0.039) rejected by starting geometry CONF 1 E = 95.76 ( 4.586) replaces structure 36 Minimization converged; gradient = 0.305E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.031) rejected by structure 3 CONF 1 E = 99.85 ( 4.197) rejected by structure 49 CONF 1 E = 89.34 ( 0.367) rejected by structure 6 Minimization converged; gradient = 0.399E-01 .LT. 0.500E-01 CONF 1 E = 88.05 ( 0.040) rejected by structure 20 Minimization converged; gradient = 0.492E-01 .LT. 0.500E-01 CONF 1 E = 66.79 ( 0.049) rejected by structure 25 Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01 CONF 1 E = 91.66 ( 0.048) rejected by structure 18 Minimization converged; gradient = 0.461E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.046) rejected by structure 2 CONF 1 E = 94.13 ( 0.107) rejected by structure 4 Minimization converged; gradient = 0.460E-01 .LT. 0.500E-01 CONF 1 E = 94.10 ( 0.046) rejected by structure 4 Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01 CONF 1 E = 75.25 ( 0.044) replaces structure 3 Minimization converged; gradient = 0.403E-01 .LT. 0.500E-01 CONF 1 E = 88.02 ( 0.040) replaces structure 20 CONF 1 E = 89.45 ( 0.721) rejected by structure 6 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.049) rejected by structure 3 Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01 CONF 1 E = 112.21 ( 0.049) rejected by structure 35 Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01 CONF 1 E = 66.78 ( 0.043) rejected by structure 25 Minimization converged; gradient = 0.433E-01 .LT. 0.500E-01 CONF 1 E = 89.80 ( 0.043) rejected by structure 13 Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.048) rejected by structure 19 Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01 CONF 1 E = 84.20 ( 0.046) rejected by structure 19 CONF 1 E = 138.51 ( 1.353) rejected by energy Minimization converged; gradient = 0.433E-01 .LT. 0.500E-01 CONF 1 E = 85.54 ( 0.043) rejected by structure 7 Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01 CONF 1 E = 87.31 ( 0.042) rejected by structure 11 Minimization converged; gradient = 0.328E-01 .LT. 0.500E-01 CONF 1 E = 105.95 ( 0.033) rejected by structure 26 CONF 1 E = 92.27 ( 0.992) rejected by structure 16 CONF 1 E = 89.84 ( 0.052) rejected by structure 13 CONF 1 E = 89.33 ( 0.125) rejected by structure 6 Minimization converged; gradient = 0.433E-01 .LT. 0.500E-01 CONF 1 E = 89.81 ( 0.043) rejected by structure 13 Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01 CONF 1 E = 88.05 ( 0.044) rejected by structure 20 Minimization converged; gradient = 0.382E-01 .LT. 0.500E-01 CONF 1 E = 118.28 ( 0.038) rejected by energy CONF 1 E = 102.84 ( 0.177) rejected by structure 31 CONF 1 E = 97.36 ( 3.476) is unique and stored as structure 52 Minimization converged; gradient = 0.402E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.040) rejected by structure 1 CONF 1 E = 84.50 ( 6.682) replaces structure 15 CONF 1 E = 75.31 ( 0.083) rejected by structure 3 CONF 1 E = 86.36 ( 0.447) rejected by structure 32 Minimization converged; gradient = 0.357E-01 .LT. 0.500E-01 CONF 1 E = 87.15 ( 0.036) rejected by structure 32 Minimization converged; gradient = 0.325E-01 .LT. 0.500E-01 CONF 1 E = 87.15 ( 0.033) rejected by structure 32 Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01 CONF 1 E = 118.28 ( 0.048) rejected by energy Minimization converged; gradient = 0.341E-01 .LT. 0.500E-01 CONF 1 E = 81.39 ( 0.034) rejected by structure 2 Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.049) rejected by structure 2 Minimization converged; gradient = 0.349E-01 .LT. 0.500E-01 CONF 1 E = 75.30 ( 0.035) rejected by structure 3 Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.037) rejected by structure 2 Minimization converged; gradient = 0.291E-01 .LT. 0.500E-01 CONF 1 E = 81.36 ( 0.029) replaces structure 2 Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01 CONF 1 E = 94.09 ( 0.048) rejected by structure 4 Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01 CONF 1 E = 94.01 ( 0.049) rejected by structure 9 Minimization converged; gradient = 0.385E-01 .LT. 0.500E-01 CONF 1 E = 89.81 ( 0.038) rejected by structure 13 CONF 1 E = 86.35 ( 0.111) rejected by structure 32 CONF 1 E = 84.27 ( 0.645) rejected by structure 19 Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = 104.67 ( 0.049) rejected by starting geometry Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01 CONF 1 E = 92.09 ( 0.043) rejected by structure 16 Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01 CONF 1 E = 105.95 ( 0.047) rejected by starting geometry Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01 CONF 1 E = 105.95 ( 0.043) rejected by starting geometry Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01 CONF 1 E = 108.89 ( 0.048) rejected by starting geometry CONF 1 E = 93.91 ( 5.050) replaces structure 24 CONF 1 E = 87.30 ( 0.085) rejected by structure 11 CONF 1 E = 75.29 ( 0.056) rejected by structure 3 Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.045) rejected by structure 2 Minimization converged; gradient = 0.499E-01 .LT. 0.500E-01 CONF 1 E = 75.30 ( 0.050) rejected by structure 3 Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01 CONF 1 E = 87.31 ( 0.049) rejected by structure 11 Minimization converged; gradient = 0.298E-01 .LT. 0.500E-01 CONF 1 E = 74.61 ( 0.030) rejected by starting geometry Minimization converged; gradient = 0.439E-01 .LT. 0.500E-01 CONF 1 E = 89.32 ( 0.044) rejected by structure 6 Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01 CONF 1 E = 66.76 ( 0.039) replaces structure 25 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = 74.57 ( 0.049) rejected by structure 1 Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.044) rejected by starting geometry Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.045) rejected by structure 2 CONF 1 E = 91.96 ( 0.093) rejected by structure 8 Minimization converged; gradient = 0.492E-01 .LT. 0.500E-01 CONF 1 E = 94.10 ( 0.049) rejected by structure 4 CONF 1 E = 84.25 ( 0.153) rejected by starting geometry Minimization converged; gradient = 0.400E-01 .LT. 0.500E-01 CONF 1 E = 84.45 ( 0.040) rejected by starting geometry Minimization converged; gradient = 0.377E-01 .LT. 0.500E-01 CONF 1 E = 105.95 ( 0.038) rejected by structure 26 Minimization converged; gradient = 0.286E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.029) rejected by structure 6 Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01 CONF 1 E = 74.58 ( 0.047) rejected by structure 1 Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01 CONF 1 E = 87.14 ( 0.045) rejected by starting geometry Minimization converged; gradient = 0.356E-01 .LT. 0.500E-01 CONF 1 E = 108.89 ( 0.036) replaces structure 27 Minimization converged; gradient = 0.402E-01 .LT. 0.500E-01 CONF 1 E = 88.05 ( 0.040) rejected by starting geometry Minimization converged; gradient = 0.416E-01 .LT. 0.500E-01 CONF 1 E = 75.26 ( 0.042) rejected by structure 3 CONF 1 E = 92.41 ( 1.168) rejected by structure 16 Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01 CONF 1 E = 120.70 ( 0.045) rejected by energy CONF 1 E = 89.36 ( 0.292) rejected by structure 6 Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01 CONF 1 E = 120.72 ( 0.048) rejected by energy CONF 1 E = 103.18 ( 0.079) rejected by structure 10 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.048) rejected by structure 2 Minimization converged; gradient = 0.485E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.049) rejected by structure 1 Minimization converged; gradient = 0.498E-01 .LT. 0.500E-01 CONF 1 E = 105.98 ( 0.050) rejected by structure 30 Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01 CONF 1 E = 74.59 ( 0.044) rejected by structure 1 Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.045) rejected by structure 30 CONF 1 E = 92.18 ( 1.210) rejected by structure 16 Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = 87.14 ( 0.049) rejected by structure 32 CONF 1 E = 97.48 ( 1.088) replaces structure 48 Minimization converged; gradient = 0.350E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.035) rejected by structure 6 Minimization converged; gradient = 0.389E-01 .LT. 0.500E-01 CONF 1 E = 75.30 ( 0.039) rejected by structure 3 CONF 1 E = 93.04 ( 8.245) rejected by structure 37 Minimization converged; gradient = 0.460E-01 .LT. 0.500E-01 CONF 1 E = 104.69 ( 0.046) rejected by structure 23 Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.041) rejected by structure 6 Minimization converged; gradient = 0.476E-01 .LT. 0.500E-01 CONF 1 E = 89.81 ( 0.048) rejected by structure 13 Minimization converged; gradient = 0.500E-01 .LT. 0.500E-01 CONF 1 E = 108.91 ( 0.050) rejected by structure 27 Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01 CONF 1 E = 105.97 ( 0.048) rejected by structure 26 Minimization converged; gradient = 0.367E-01 .LT. 0.500E-01 CONF 1 E = 140.77 ( 0.037) rejected by energy Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01 CONF 1 E = 85.55 ( 0.048) rejected by structure 7 Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01 CONF 1 E = 88.04 ( 0.039) rejected by structure 20 Minimization converged; gradient = 0.431E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.043) rejected by structure 3 Minimization converged; gradient = 0.305E-01 .LT. 0.500E-01 CONF 1 E = 105.98 ( 0.030) rejected by starting geometry CONF 1 E = 84.23 ( 0.062) rejected by structure 19 CONF 1 E = 87.33 ( 0.092) rejected by structure 11 Minimization converged; gradient = 0.464E-01 .LT. 0.500E-01 CONF 1 E = 105.95 ( 0.046) rejected by structure 26 Minimization converged; gradient = 0.357E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.036) rejected by structure 6 CONF 1 E = 94.64 ( 2.197) is unique and stored as structure 53 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.048) rejected by structure 19 CONF 1 E = 84.21 ( 0.318) rejected by structure 19 Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01 CONF 1 E = 66.79 ( 0.047) rejected by structure 25 Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.043) rejected by structure 19 Minimization converged; gradient = 0.297E-01 .LT. 0.500E-01 CONF 1 E = 89.83 ( 0.030) rejected by structure 13 Minimization converged; gradient = 0.347E-01 .LT. 0.500E-01 CONF 1 E = 105.99 ( 0.035) rejected by structure 30 CONF 1 E = 102.89 ( 0.203) rejected by structure 31 Minimization converged; gradient = 0.278E-01 .LT. 0.500E-01 CONF 1 E = 89.32 ( 0.028) rejected by structure 6 Minimization converged; gradient = 0.298E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.030) rejected by structure 30 CONF 1 E = 86.37 ( 0.069) rejected by structure 32 CONF 1 E = 94.09 ( 0.054) rejected by structure 4 Minimization converged; gradient = 0.425E-01 .LT. 0.500E-01 CONF 1 E = 118.27 ( 0.042) rejected by energy CONF 1 E = 81.42 ( 0.592) rejected by structure 2 Minimization converged; gradient = 0.387E-01 .LT. 0.500E-01 CONF 1 E = 94.07 ( 0.039) replaces structure 4 Minimization converged; gradient = 0.485E-01 .LT. 0.500E-01 CONF 1 E = 109.21 ( 0.048) rejected by structure 22 Minimization converged; gradient = 0.313E-01 .LT. 0.500E-01 CONF 1 E = 84.21 ( 0.031) rejected by structure 19 Minimization converged; gradient = 0.355E-01 .LT. 0.500E-01 CONF 1 E = 140.76 ( 0.035) rejected by energy Minimization converged; gradient = 0.385E-01 .LT. 0.500E-01 CONF 1 E = 75.30 ( 0.039) rejected by structure 3 Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01 CONF 1 E = 91.67 ( 0.042) rejected by structure 18 CONF 1 E = 89.31 ( 0.157) rejected by structure 6 Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01 CONF 1 E = 84.42 ( 0.048) replaces structure 29 Minimization converged; gradient = 0.283E-01 .LT. 0.500E-01 CONF 1 E = 112.21 ( 0.028) rejected by structure 35 Minimization converged; gradient = 0.430E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.043) rejected by structure 26 Minimization converged; gradient = 0.248E-01 .LT. 0.500E-01 CONF 1 E = 85.54 ( 0.025) rejected by structure 7 Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01 CONF 1 E = 75.29 ( 0.046) rejected by structure 3 Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01 CONF 1 E = 81.99 ( 0.045) rejected by structure 33 CONF 1 E = 75.29 ( 0.073) rejected by structure 3 Minimization converged; gradient = 0.389E-01 .LT. 0.500E-01 CONF 1 E = 94.09 ( 0.039) rejected by structure 4 Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01 CONF 1 E = 81.99 ( 0.041) rejected by structure 33 CONF 1 E = 97.53 ( 0.541) rejected by structure 48 Minimization converged; gradient = 0.323E-01 .LT. 0.500E-01 CONF 1 E = 105.97 ( 0.032) rejected by structure 30 Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01 CONF 1 E = 104.59 ( 0.046) rejected by structure 17 Minimization converged; gradient = 0.499E-01 .LT. 0.500E-01 CONF 1 E = 91.65 ( 0.050) rejected by structure 18 CONF 1 E = 87.36 ( 1.001) rejected by starting geometry Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01 CONF 1 E = 84.22 ( 0.040) rejected by structure 19 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.048) rejected by starting geometry CONF 1 E = 84.23 ( 0.190) rejected by structure 19 Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01 CONF 1 E = 89.81 ( 0.044) rejected by starting geometry Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01 CONF 1 E = 102.90 ( 0.045) rejected by structure 10 CONF 1 E = 89.38 ( 0.268) rejected by structure 6 Minimization converged; gradient = 0.278E-01 .LT. 0.500E-01 CONF 1 E = 89.82 ( 0.028) rejected by structure 13 Minimization converged; gradient = 0.335E-01 .LT. 0.500E-01 CONF 1 E = 89.81 ( 0.034) rejected by structure 13 Minimization converged; gradient = 0.425E-01 .LT. 0.500E-01 CONF 1 E = 104.59 ( 0.042) rejected by structure 17 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.048) rejected by structure 2 CONF 1 E = 75.29 ( 0.057) rejected by structure 3 Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01 CONF 1 E = 92.08 ( 0.048) rejected by structure 16 CONF 1 E = 87.34 ( 0.410) rejected by structure 11 CONF 1 E = 84.23 ( 0.085) rejected by structure 19 CONF 1 E = 89.88 ( 0.858) rejected by structure 13 CONF 1 E = 84.21 ( 0.113) rejected by structure 19 Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01 CONF 1 E = 94.10 ( 0.048) rejected by structure 4 Minimization converged; gradient = 0.405E-01 .LT. 0.500E-01 CONF 1 E = 105.97 ( 0.040) rejected by structure 26 Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.044) rejected by structure 30 Minimization converged; gradient = 0.260E-01 .LT. 0.500E-01 CONF 1 E = 87.31 ( 0.026) rejected by structure 11 CONF 1 E = 91.98 ( 0.493) rejected by structure 8 Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.043) rejected by structure 2 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 104.66 ( 0.046) rejected by structure 23 CONF 1 E = 94.10 ( 0.139) rejected by structure 4 Minimization converged; gradient = 0.461E-01 .LT. 0.500E-01 CONF 1 E = 104.62 ( 0.046) rejected by structure 17 CONF 1 E = 89.64 ( 0.939) rejected by structure 6 Minimization converged; gradient = 0.248E-01 .LT. 0.500E-01 CONF 1 E = 109.20 ( 0.025) rejected by structure 22 Minimization converged; gradient = 0.436E-01 .LT. 0.500E-01 CONF 1 E = 105.27 ( 0.044) rejected by starting geometry CONF 1 E = 89.82 ( 0.083) rejected by structure 13 CONF 1 E = 102.98 ( 0.328) rejected by structure 10 Minimization converged; gradient = 0.332E-01 .LT. 0.500E-01 CONF 1 E = 66.76 ( 0.033) rejected by structure 25 CONF 1 E = 88.75 ( 8.063) is unique and stored as structure 54 Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.046) rejected by structure 1 CONF 1 E = 101.67 ( 3.406) is unique and stored as structure 55 Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01 CONF 1 E = 94.11 ( 0.038) rejected by structure 4 Minimization converged; gradient = 0.454E-01 .LT. 0.500E-01 CONF 1 E = 94.09 ( 0.045) rejected by structure 4 CONF 1 E = 81.52 ( 0.657) rejected by structure 2 CONF 1 E = 91.97 ( 0.080) rejected by structure 8 Minimization converged; gradient = 0.492E-01 .LT. 0.500E-01 CONF 1 E = 94.02 ( 0.049) rejected by structure 9 Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = 87.14 ( 0.049) rejected by structure 32 Minimization converged; gradient = 0.300E-01 .LT. 0.500E-01 CONF 1 E = 74.61 ( 0.030) rejected by structure 1 Minimization converged; gradient = 0.416E-01 .LT. 0.500E-01 CONF 1 E = 84.19 ( 0.042) replaces structure 19 Minimization converged; gradient = 0.356E-01 .LT. 0.500E-01 CONF 1 E = 74.61 ( 0.036) rejected by structure 1 CONF 1 E = 74.63 ( 0.431) rejected by structure 1 Minimization converged; gradient = 0.396E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.040) rejected by structure 2 Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01 CONF 1 E = 104.59 ( 0.042) rejected by structure 17 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = 74.58 ( 0.049) rejected by structure 1 Minimization converged; gradient = 0.410E-01 .LT. 0.500E-01 CONF 1 E = 102.87 ( 0.041) replaces structure 10 CONF 1 E = 84.57 ( 4.286) rejected by structure 15 CONF 1 E = 84.22 ( 0.218) rejected by structure 19 Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.039) rejected by structure 2 CONF 1 E = 92.16 ( 1.009) rejected by structure 16 Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01 CONF 1 E = 74.58 ( 0.046) rejected by structure 1 CONF 1 E = 88.06 ( 0.052) rejected by structure 20 CONF 1 E = 97.54 ( 0.328) rejected by structure 48 Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01 CONF 1 E = 92.08 ( 0.048) rejected by structure 16 CONF 1 E = 75.94 ( 3.654) is unique and stored as structure 56 CONF 1 E = 81.40 ( 0.271) rejected by structure 2 Minimization converged; gradient = 0.287E-01 .LT. 0.500E-01 CONF 1 E = 66.80 ( 0.029) rejected by structure 25 Minimization converged; gradient = 0.319E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.032) rejected by structure 6 Minimization converged; gradient = 0.332E-01 .LT. 0.500E-01 CONF 1 E = 74.58 ( 0.033) rejected by structure 1 Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.049) rejected by structure 1 CONF 1 E = 97.47 ( 0.660) replaces structure 48 Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01 CONF 1 E = 74.59 ( 0.042) rejected by structure 1 Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.046) rejected by structure 2 Minimization converged; gradient = 0.476E-01 .LT. 0.500E-01 CONF 1 E = 93.99 ( 0.048) replaces structure 9 Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.042) rejected by structure 26 Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.042) rejected by structure 1 Minimization converged; gradient = 0.479E-01 .LT. 0.500E-01 CONF 1 E = 74.61 ( 0.048) rejected by structure 1 CONF 1 E = 97.50 ( 0.417) rejected by structure 48 Minimization converged; gradient = 0.393E-01 .LT. 0.500E-01 CONF 1 E = 105.97 ( 0.039) rejected by structure 26 CONF 1 E = 74.59 ( 0.061) rejected by structure 1 Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01 CONF 1 E = 81.39 ( 0.042) rejected by structure 2 Minimization converged; gradient = 0.366E-01 .LT. 0.500E-01 CONF 1 E = 82.00 ( 0.037) rejected by structure 33 CONF 1 E = 97.54 ( 0.361) rejected by structure 48 CONF 1 E = 94.11 ( 0.073) rejected by structure 4 CONF 1 E = 84.21 ( 0.180) rejected by structure 19 CONF 1 E = 97.48 ( 0.682) rejected by structure 48 Minimization converged; gradient = 0.476E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.048) rejected by structure 1 Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01 CONF 1 E = 105.99 ( 0.047) rejected by structure 30 Minimization converged; gradient = 0.232E-01 .LT. 0.500E-01 CONF 1 E = 89.82 ( 0.023) rejected by structure 13 Minimization converged; gradient = 0.415E-01 .LT. 0.500E-01 CONF 1 E = 81.38 ( 0.042) rejected by structure 2 Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = 88.06 ( 0.046) rejected by structure 20 Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.045) rejected by structure 6 Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01 CONF 1 E = 91.70 ( 0.048) rejected by structure 18 Minimization converged; gradient = 0.498E-01 .LT. 0.500E-01 CONF 1 E = 108.92 ( 0.050) rejected by structure 27 CONF 1 E = 89.52 ( 0.665) rejected by structure 6 Minimization converged; gradient = 0.341E-01 .LT. 0.500E-01 CONF 1 E = 66.78 ( 0.034) rejected by starting geometry Minimization converged; gradient = 0.373E-01 .LT. 0.500E-01 CONF 1 E = 88.06 ( 0.037) rejected by structure 20 Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01 CONF 1 E = 89.32 ( 0.045) rejected by structure 6 CONF 1 E = 81.39 ( 0.102) rejected by structure 2 CONF 1 E = 74.59 ( 0.143) rejected by structure 1 CONF 1 E = 74.60 ( 0.089) rejected by structure 1 Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = 81.99 ( 0.049) rejected by structure 33 Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01 CONF 1 E = 140.76 ( 0.042) rejected by energy Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = 118.29 ( 0.048) rejected by energy Minimization converged; gradient = 0.369E-01 .LT. 0.500E-01 CONF 1 E = 89.34 ( 0.037) rejected by structure 6 CONF 1 E = 84.23 ( 0.131) rejected by starting geometry Minimization converged; gradient = 0.376E-01 .LT. 0.500E-01 CONF 1 E = 75.32 ( 0.038) rejected by structure 3 CONF 1 E = 85.09 ( 4.476) rejected by starting geometry Minimization converged; gradient = 0.425E-01 .LT. 0.500E-01 CONF 1 E = 105.98 ( 0.043) rejected by structure 30 Minimization converged; gradient = 0.332E-01 .LT. 0.500E-01 CONF 1 E = 66.79 ( 0.033) rejected by structure 25 Minimization converged; gradient = 0.227E-01 .LT. 0.500E-01 CONF 1 E = 87.17 ( 0.023) rejected by starting geometry CONF 1 E = 102.91 ( 0.070) rejected by structure 10 Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01 CONF 1 E = 105.25 ( 0.037) rejected by structure 12 Minimization converged; gradient = 0.345E-01 .LT. 0.500E-01 CONF 1 E = 74.59 ( 0.034) rejected by structure 1 Minimization converged; gradient = 0.418E-01 .LT. 0.500E-01 CONF 1 E = 75.31 ( 0.042) rejected by structure 3 Minimization converged; gradient = 0.385E-01 .LT. 0.500E-01 CONF 1 E = 94.09 ( 0.039) rejected by structure 4 CONF 1 E = 91.94 ( 0.159) rejected by structure 8 Minimization converged; gradient = 0.430E-01 .LT. 0.500E-01 CONF 1 E = 89.33 ( 0.043) rejected by structure 6 CONF 1 E = 75.33 ( 0.562) rejected by structure 3 CONF 1 E = 105.96 ( 0.129) rejected by structure 26 Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01 CONF 1 E = 81.39 ( 0.048) rejected by structure 2 CONF 1 E = 92.36 ( 0.810) is unique and stored as structure 57 CONF 1 E = 92.06 ( 0.055) rejected by structure 16 Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01 CONF 1 E = 74.59 ( 0.044) rejected by structure 1 Minimization converged; gradient = 0.495E-01 .LT. 0.500E-01 CONF 1 E = 91.67 ( 0.050) rejected by structure 18 Minimization converged; gradient = 0.380E-01 .LT. 0.500E-01 CONF 1 E = 91.93 ( 0.038) rejected by structure 8 CONF 1 E = 82.08 ( 3.928) rejected by structure 2 Minimization converged; gradient = 0.384E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.038) rejected by structure 2 Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01 CONF 1 E = 91.95 ( 0.043) rejected by structure 8 Minimization converged; gradient = 0.432E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.043) rejected by structure 1 Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01 CONF 1 E = 84.22 ( 0.048) rejected by structure 19 CONF 1 E = 107.73 ( 4.001) is unique and stored as structure 58 CONF 1 E = 84.24 ( 0.441) rejected by structure 19 CONF 1 E = 75.28 ( 0.161) rejected by structure 3 Minimization converged; gradient = 0.315E-01 .LT. 0.500E-01 CONF 1 E = 105.96 ( 0.031) rejected by structure 26 CONF 1 E = 74.59 ( 0.456) rejected by structure 1 Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01 CONF 1 E = 105.27 ( 0.045) rejected by structure 12 CONF 1 E = 102.89 ( 0.274) rejected by structure 10 CONF 1 E = 82.78 ( 3.363) replaces structure 15 CONF 1 E = 92.35 ( 1.355) rejected by structure 16 Minimization converged; gradient = 0.290E-01 .LT. 0.500E-01 CONF 1 E = 112.22 ( 0.029) rejected by structure 35 Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01 CONF 1 E = 120.71 ( 0.042) rejected by energy Minimization converged; gradient = 0.347E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.035) rejected by structure 1 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = 130.82 ( 0.049) rejected by energy Minimization converged; gradient = 0.410E-01 .LT. 0.500E-01 CONF 1 E = 105.97 ( 0.041) rejected by structure 26 Minimization converged; gradient = 0.328E-01 .LT. 0.500E-01 CONF 1 E = 74.58 ( 0.033) rejected by structure 1 Minimization converged; gradient = 0.317E-01 .LT. 0.500E-01 CONF 1 E = 74.60 ( 0.032) rejected by structure 1 CONF 1 E = 84.23 ( 0.431) rejected by structure 19 Minimization converged; gradient = 0.377E-01 .LT. 0.500E-01 CONF 1 E = 91.95 ( 0.038) rejected by structure 8 CONF 1 E = 105.98 ( 0.090) rejected by structure 26 Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01 CONF 1 E = 91.94 ( 0.043) rejected by structure 8 CONF 1 E = 91.98 ( 0.285) rejected by structure 8 Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01 CONF 1 E = 75.28 ( 0.047) rejected by structure 3 Minimization converged; gradient = 0.234E-01 .LT. 0.500E-01 CONF 1 E = 105.97 ( 0.023) rejected by structure 26 Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01 CONF 1 E = 91.97 ( 0.043) rejected by structure 8 Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01 CONF 1 E = 81.37 ( 0.044) rejected by structure 2 57 conformations stored BatchMin normal termination Total number of structures processed = 1000 Conformation 1 ( 66.76 kJ/mol) was found 23 times Conformation 2 ( 74.57 kJ/mol) was found 72 times Conformation 3 ( 75.25 kJ/mol) was found 79 times Conformation 4 ( 75.94 kJ/mol) was found 1 times Conformation 5 ( 77.10 kJ/mol) was found 3 times Conformation 6 ( 80.12 kJ/mol) was found 1 times Conformation 7 ( 81.36 kJ/mol) was found 59 times Conformation 8 ( 81.97 kJ/mol) was found 11 times Conformation 9 ( 82.78 kJ/mol) was found 6 times Conformation 10 ( 83.12 kJ/mol) was found 3 times Conformation 11 ( 83.32 kJ/mol) was found 1 times Conformation 12 ( 84.19 kJ/mol) was found 70 times Conformation 13 ( 84.42 kJ/mol) was found 6 times Conformation 14 ( 84.74 kJ/mol) was found 1 times Conformation 15 ( 85.52 kJ/mol) was found 18 times Conformation 16 ( 86.34 kJ/mol) was found 18 times Conformation 17 ( 87.29 kJ/mol) was found 24 times Conformation 18 ( 88.02 kJ/mol) was found 30 times Conformation 19 ( 88.75 kJ/mol) was found 1 times Conformation 20 ( 89.30 kJ/mol) was found 78 times Conformation 21 ( 89.46 kJ/mol) was found 1 times Conformation 22 ( 89.79 kJ/mol) was found 38 times Conformation 23 ( 89.97 kJ/mol) was found 2 times Conformation 24 ( 91.34 kJ/mol) was found 3 times Conformation 25 ( 91.65 kJ/mol) was found 14 times Conformation 26 ( 91.69 kJ/mol) was found 2 times Conformation 27 ( 91.92 kJ/mol) was found 22 times Conformation 28 ( 92.06 kJ/mol) was found 38 times Conformation 29 ( 92.12 kJ/mol) was found 1 times Conformation 30 ( 92.36 kJ/mol) was found 1 times Conformation 31 ( 92.58 kJ/mol) was found 2 times Conformation 32 ( 93.91 kJ/mol) was found 2 times Conformation 33 ( 93.96 kJ/mol) was found 2 times Conformation 34 ( 93.99 kJ/mol) was found 13 times Conformation 35 ( 94.07 kJ/mol) was found 39 times Conformation 36 ( 94.64 kJ/mol) was found 1 times Conformation 37 ( 94.98 kJ/mol) was found 1 times Conformation 38 ( 95.76 kJ/mol) was found 3 times Conformation 39 ( 96.29 kJ/mol) was found 1 times Conformation 40 ( 97.36 kJ/mol) was found 1 times Conformation 41 ( 97.47 kJ/mol) was found 8 times Conformation 42 ( 98.89 kJ/mol) was found 2 times Conformation 43 ( 101.7 kJ/mol) was found 1 times Conformation 44 ( 102.8 kJ/mol) was found 13 times Conformation 45 ( 102.9 kJ/mol) was found 23 times Conformation 46 ( 104.6 kJ/mol) was found 11 times Conformation 47 ( 104.6 kJ/mol) was found 11 times Conformation 48 ( 105.2 kJ/mol) was found 15 times Conformation 49 ( 105.9 kJ/mol) was found 41 times Conformation 50 ( 105.9 kJ/mol) was found 18 times Conformation 51 ( 107.7 kJ/mol) was found 1 times Conformation 52 ( 108.9 kJ/mol) was found 11 times Conformation 53 ( 109.2 kJ/mol) was found 11 times Conformation 54 ( 110.3 kJ/mol) was found 1 times Conformation 55 ( 112.2 kJ/mol) was found 6 times Conformation 56 ( 112.8 kJ/mol) was found 1 times Conformation 57 ( 116.4 kJ/mol) was found 1 times