BatchMin V4.0 5K750 Starting Time 7-Feb-94 11:28:24 Input filename: /tmp_mnt/usr/people/rpm1000/cislactam_mm2_chcl3_mc.dat Output filename: /tmp_mnt/usr/people/rpm1000/cislactam_mm2_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/mm2.fld Resetting electrostatic equation to 1 Read 33 atoms. Structure name, if any, appears on next line: Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01 CONF 1 E = -4.96 ( 0.045) is unique and stored as structure 1 Minimization converged; gradient = 0.479E-01 .LT. 0.500E-01 CONF 1 E = 1.90 ( 0.048) is unique and stored as structure 2 CONF 1 E = -15.14 ( 0.362) is unique and stored as structure 3 CONF 1 E = 6.47 ( 0.125) is unique and stored as structure 4 Minimization converged; gradient = 0.277E-01 .LT. 0.500E-01 CONF 1 E = -4.95 ( 0.028) rejected by structure 1 CONF 1 E = -2.64 ( 0.164) is unique and stored as structure 5 Minimization converged; gradient = 0.461E-01 .LT. 0.500E-01 CONF 1 E = -2.64 ( 0.046) rejected by starting geometry Minimization converged; gradient = 0.343E-01 .LT. 0.500E-01 CONF 1 E = -15.17 ( 0.034) rejected by starting geometry Minimization converged; gradient = 0.298E-01 .LT. 0.500E-01 CONF 1 E = 12.26 ( 0.030) is unique and stored as structure 6 Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = 16.39 ( 0.049) is unique and stored as structure 7 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = 25.31 ( 0.048) is unique and stored as structure 8 Minimization converged; gradient = 0.262E-01 .LT. 0.500E-01 CONF 1 E = 1.68 ( 0.026) is unique and stored as structure 9 CONF 1 E = -8.50 ( 0.080) is unique and stored as structure 10 Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01 CONF 1 E = -11.52 ( 0.047) is unique and stored as structure 11 Minimization converged; gradient = 0.317E-01 .LT. 0.500E-01 CONF 1 E = 1.91 ( 0.032) rejected by structure 2 Minimization converged; gradient = 0.437E-01 .LT. 0.500E-01 CONF 1 E = -11.53 ( 0.044) rejected by starting geometry Minimization converged; gradient = 0.357E-01 .LT. 0.500E-01 CONF 1 E = 3.14 ( 0.036) is unique and stored as structure 12 CONF 1 E = -12.99 ( 0.183) is unique and stored as structure 13 Minimization converged; gradient = 0.333E-01 .LT. 0.500E-01 CONF 1 E = -13.01 ( 0.033) rejected by starting geometry Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 CONF 1 E = -13.00 ( 0.047) rejected by starting geometry Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01 CONF 1 E = -11.54 ( 0.041) replaces structure 11 CONF 1 E = 10.20 ( 0.705) is unique and stored as structure 14 Minimization converged; gradient = 0.335E-01 .LT. 0.500E-01 CONF 1 E = 2.97 ( 0.033) is unique and stored as structure 15 Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01 CONF 1 E = -12.12 ( 0.042) is unique and stored as structure 16 Minimization converged; gradient = 0.413E-01 .LT. 0.500E-01 CONF 1 E = 20.88 ( 0.041) is unique and stored as structure 17 CONF 1 E = 10.42 ( 0.304) is unique and stored as structure 18 Minimization converged; gradient = 0.455E-01 .LT. 0.500E-01 CONF 1 E = 20.89 ( 0.045) rejected by structure 17 Minimization converged; gradient = 0.334E-01 .LT. 0.500E-01 CONF 1 E = -5.31 ( 0.033) is unique and stored as structure 19 Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01 CONF 1 E = -9.05 ( 0.049) is unique and stored as structure 20 CONF 1 E = -9.08 ( 0.060) rejected by starting geometry Minimization converged; gradient = 0.374E-01 .LT. 0.500E-01 CONF 1 E = -15.17 ( 0.037) replaces structure 3 Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01 CONF 1 E = -5.31 ( 0.046) rejected by starting geometry CONF 1 E = -8.50 ( 0.237) replaces structure 10 CONF 1 E = -23.16 ( 0.057) is unique and stored as structure 21 CONF 1 E = -22.81 ( 1.036) rejected by starting geometry CONF 1 E = -13.00 ( 0.081) replaces structure 13 Minimization converged; gradient = 0.433E-01 .LT. 0.500E-01 CONF 1 E = 3.12 ( 0.043) rejected by starting geometry Minimization converged; gradient = 0.334E-01 .LT. 0.500E-01 CONF 1 E = 6.44 ( 0.033) rejected by starting geometry Minimization converged; gradient = 0.432E-01 .LT. 0.500E-01 CONF 1 E = 1.90 ( 0.043) rejected by structure 2 Minimization converged; gradient = 0.420E-01 .LT. 0.500E-01 CONF 1 E = 20.90 ( 0.042) rejected by structure 17 Minimization converged; gradient = 0.407E-01 .LT. 0.500E-01 CONF 1 E = 7.01 ( 0.041) is unique and stored as structure 22 CONF 1 E = -4.83 ( 0.305) is unique and stored as structure 23 Minimization converged; gradient = 0.358E-01 .LT. 0.500E-01 CONF 1 E = 12.27 ( 0.036) rejected by structure 6 CONF 1 E = -23.10 ( 0.523) rejected by structure 21 CONF 1 E = 6.94 ( 0.156) is unique and stored as structure 24 Minimization converged; gradient = 0.375E-01 .LT. 0.500E-01 CONF 1 E = 16.16 ( 0.037) is unique and stored as structure 25 Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01 CONF 1 E = 1.67 ( 0.049) replaces structure 9 Minimization converged; gradient = 0.454E-01 .LT. 0.500E-01 CONF 1 E = 16.18 ( 0.045) rejected by structure 25 Minimization converged; gradient = 0.476E-01 .LT. 0.500E-01 CONF 1 E = -5.31 ( 0.048) replaces structure 19 Minimization converged; gradient = 0.410E-01 .LT. 0.500E-01 CONF 1 E = 5.30 ( 0.041) is unique and stored as structure 26 CONF 1 E = -11.52 ( 0.182) rejected by structure 11 Minimization converged; gradient = 0.380E-01 .LT. 0.500E-01 CONF 1 E = -2.65 ( 0.038) replaces structure 5 CONF 1 E = -15.16 ( 0.087) rejected by structure 3 Minimization converged; gradient = 0.409E-01 .LT. 0.500E-01 CONF 1 E = -23.05 ( 0.041) is unique and stored as structure 27 Minimization converged; gradient = 0.345E-01 .LT. 0.500E-01 CONF 1 E = 6.97 ( 0.034) rejected by structure 24 Minimization converged; gradient = 0.316E-01 .LT. 0.500E-01 CONF 1 E = 10.04 ( 0.032) is unique and stored as structure 28 Minimization converged; gradient = 0.363E-01 .LT. 0.500E-01 CONF 1 E = 3.16 ( 0.036) rejected by structure 12 CONF 1 E = -2.62 ( 0.097) rejected by structure 5 CONF 1 E = 14.38 ( 0.397) is unique and stored as structure 29 CONF 1 E = -5.32 ( 0.056) replaces structure 19 CONF 1 E = -22.99 ( 0.611) rejected by structure 27 CONF 1 E = -11.11 ( 3.999) rejected by structure 16 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = -23.17 ( 0.048) replaces structure 21 CONF 1 E = -23.05 ( 0.675) rejected by structure 27 Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01 CONF 1 E = -12.14 ( 0.046) rejected by starting geometry Minimization converged; gradient = 0.235E-01 .LT. 0.500E-01 CONF 1 E = -12.13 ( 0.024) replaces structure 16 Minimization converged; gradient = 0.405E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.041) rejected by structure 3 CONF 1 E = 17.34 ( 0.226) is unique and stored as structure 30 Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01 CONF 1 E = -23.09 ( 0.042) replaces structure 27 Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01 CONF 1 E = -13.01 ( 0.047) replaces structure 13 Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01 CONF 1 E = -5.31 ( 0.046) rejected by starting geometry Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01 CONF 1 E = -8.50 ( 0.040) replaces structure 10 CONF 1 E = -1.58 ( 1.969) is unique and stored as structure 31 CONF 1 E = 3.03 ( 0.634) rejected by structure 15 Minimization converged; gradient = 0.432E-01 .LT. 0.500E-01 CONF 1 E = -9.09 ( 0.043) replaces structure 20 CONF 1 E = -1.52 ( 0.179) is unique and stored as structure 32 Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01 CONF 1 E = 6.47 ( 0.045) replaces structure 4 Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01 CONF 1 E = 4.81 ( 0.047) is unique and stored as structure 33 Minimization converged; gradient = 0.220E-01 .LT. 0.500E-01 CONF 1 E = 5.61 ( 0.022) is unique and stored as structure 34 CONF 1 E = 18.21 ( 1.284) is unique and stored as structure 35 Minimization converged; gradient = 0.353E-01 .LT. 0.500E-01 CONF 1 E = 17.56 ( 0.035) is unique and stored as structure 36 CONF 1 E = 4.55 ( 0.804) is unique and stored as structure 37 Minimization converged; gradient = 0.460E-01 .LT. 0.500E-01 CONF 1 E = 16.16 ( 0.046) rejected by structure 25 CONF 1 E = 32.00 ( 0.069) rejected by energy Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01 CONF 1 E = 7.02 ( 0.045) rejected by structure 22 CONF 1 E = 1.69 ( 0.554) rejected by structure 9 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 17.56 ( 0.048) rejected by starting geometry Minimization converged; gradient = 0.420E-01 .LT. 0.500E-01 CONF 1 E = 12.29 ( 0.042) rejected by structure 6 CONF 1 E = 2.96 ( 0.050) replaces structure 15 Minimization converged; gradient = 0.339E-01 .LT. 0.500E-01 CONF 1 E = -5.31 ( 0.034) rejected by structure 19 Minimization converged; gradient = 0.308E-01 .LT. 0.500E-01 CONF 1 E = -4.97 ( 0.031) replaces structure 1 Minimization converged; gradient = 0.331E-01 .LT. 0.500E-01 CONF 1 E = -13.00 ( 0.033) rejected by structure 13 Minimization converged; gradient = 0.367E-01 .LT. 0.500E-01 CONF 1 E = -15.14 ( 0.037) rejected by structure 3 Minimization converged; gradient = 0.495E-01 .LT. 0.500E-01 CONF 1 E = 3.15 ( 0.050) rejected by starting geometry Minimization converged; gradient = 0.304E-01 .LT. 0.500E-01 CONF 1 E = 10.03 ( 0.030) replaces structure 28 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 12.29 ( 0.048) rejected by structure 6 CONF 1 E = 31.51 ( 0.237) rejected by energy CONF 1 E = 4.55 ( 0.053) replaces structure 37 Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01 CONF 1 E = 16.40 ( 0.046) rejected by structure 7 Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01 CONF 1 E = 16.19 ( 0.045) rejected by structure 25 Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01 CONF 1 E = 1.91 ( 0.047) rejected by structure 2 CONF 1 E = -8.02 ( 1.805) is unique and stored as structure 38 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 1.68 ( 0.048) rejected by structure 9 Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01 CONF 1 E = 2.95 ( 0.045) replaces structure 15 CONF 1 E = -2.64 ( 0.099) rejected by structure 5 CONF 1 E = 4.85 ( 0.209) rejected by structure 33 CONF 1 E = 5.12 ( 1.179) rejected by structure 33 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = -4.96 ( 0.048) rejected by structure 1 CONF 1 E = 19.64 ( 0.276) is unique and stored as structure 39 Minimization converged; gradient = 0.364E-01 .LT. 0.500E-01 CONF 1 E = 181.67 ( 0.036) rejected by distorted sp3 atom CONF 1 E = 17.91 ( 0.733) is unique and stored as structure 40 CONF 1 E = -4.78 ( 0.720) rejected by structure 23 Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = 19.66 ( 0.049) rejected by structure 39 Minimization converged; gradient = 0.407E-01 .LT. 0.500E-01 CONF 1 E = 1.91 ( 0.041) rejected by structure 2 CONF 1 E = 6.54 ( 0.414) rejected by structure 4 CONF 1 E = -4.04 ( 5.272) is unique and stored as structure 41 Minimization converged; gradient = 0.349E-01 .LT. 0.500E-01 CONF 1 E = 16.40 ( 0.035) rejected by structure 7 Minimization converged; gradient = 0.397E-01 .LT. 0.500E-01 CONF 1 E = -8.53 ( 0.040) replaces structure 10 CONF 1 E = 2.94 ( 0.091) replaces structure 15 Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01 CONF 1 E = 4.53 ( 0.042) replaces structure 37 CONF 1 E = 14.29 ( 0.184) replaces structure 29 CONF 1 E = 9.94 ( 0.102) is unique and stored as structure 42 CONF 1 E = 17.33 ( 0.186) replaces structure 30 CONF 1 E = 19.67 ( 0.102) rejected by structure 39 Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01 CONF 1 E = -4.95 ( 0.049) rejected by structure 1 CONF 1 E = 17.33 ( 0.057) rejected by structure 30 CONF 1 E = 14.25 ( 0.099) replaces structure 29 CONF 1 E = 6.95 ( 0.104) rejected by structure 24 CONF 1 E = 14.30 ( 0.231) rejected by structure 29 CONF 1 E = 17.36 ( 0.415) rejected by structure 30 Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.046) rejected by starting geometry CONF 1 E = -13.01 ( 0.196) rejected by starting geometry Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01 CONF 1 E = 6.94 ( 0.045) rejected by structure 24 Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01 CONF 1 E = -11.53 ( 0.049) rejected by starting geometry CONF 1 E = 3.03 ( 0.767) rejected by structure 15 Minimization converged; gradient = 0.492E-01 .LT. 0.500E-01 CONF 1 E = 1.94 ( 0.049) rejected by structure 2 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = -15.17 ( 0.048) rejected by structure 3 Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01 CONF 1 E = -3.25 ( 0.042) is unique and stored as structure 43 Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01 CONF 1 E = -3.26 ( 0.043) rejected by starting geometry Minimization converged; gradient = 0.285E-01 .LT. 0.500E-01 CONF 1 E = 3.15 ( 0.029) rejected by structure 12 Minimization converged; gradient = 0.500E-01 .LT. 0.500E-01 CONF 1 E = -15.17 ( 0.050) replaces structure 3 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = -8.48 ( 0.048) rejected by structure 10 Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01 CONF 1 E = -4.82 ( 0.045) rejected by starting geometry Minimization converged; gradient = 0.496E-01 .LT. 0.500E-01 CONF 1 E = -2.61 ( 0.050) rejected by structure 5 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = -3.26 ( 0.049) rejected by starting geometry Minimization converged; gradient = 0.260E-01 .LT. 0.500E-01 CONF 1 E = 6.47 ( 0.026) replaces structure 4 Minimization converged; gradient = 0.348E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.035) rejected by structure 3 Minimization converged; gradient = 0.308E-01 .LT. 0.500E-01 CONF 1 E = -2.65 ( 0.031) rejected by structure 5 CONF 1 E = -12.14 ( 0.061) replaces structure 16 CONF 1 E = 4.88 ( 0.374) rejected by structure 33 Minimization converged; gradient = 0.398E-01 .LT. 0.500E-01 CONF 1 E = 7.03 ( 0.040) rejected by structure 22 CONF 1 E = -12.97 ( 0.186) rejected by structure 13 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = 10.02 ( 0.049) replaces structure 28 Minimization converged; gradient = 0.439E-01 .LT. 0.500E-01 CONF 1 E = -2.64 ( 0.044) rejected by structure 5 CONF 1 E = 17.36 ( 0.546) rejected by structure 30 CONF 1 E = 6.56 ( 0.198) rejected by structure 4 Minimization converged; gradient = 0.316E-01 .LT. 0.500E-01 CONF 1 E = 25.31 ( 0.032) replaces structure 8 CONF 1 E = 4.54 ( 0.076) rejected by structure 37 Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01 CONF 1 E = 7.02 ( 0.046) rejected by starting geometry CONF 1 E = 19.67 ( 0.373) rejected by structure 39 CONF 1 E = 9.42 ( 4.715) is unique and stored as structure 44 Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01 CONF 1 E = 6.94 ( 0.047) rejected by structure 24 Minimization converged; gradient = 0.494E-01 .LT. 0.500E-01 CONF 1 E = 6.46 ( 0.049) replaces structure 4 Minimization converged; gradient = 0.308E-01 .LT. 0.500E-01 CONF 1 E = -2.64 ( 0.031) rejected by structure 5 CONF 1 E = 5.53 ( 4.419) is unique and stored as structure 45 CONF 1 E = 9.97 ( 1.082) rejected by structure 42 CONF 1 E = -8.32 ( 1.648) replaces structure 38 CONF 1 E = -7.75 ( 1.334) rejected by structure 38 CONF 1 E = 3.11 ( 0.928) rejected by structure 15 Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01 CONF 1 E = 17.31 ( 0.048) replaces structure 30 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = 9.93 ( 0.049) replaces structure 42 Minimization converged; gradient = 0.348E-01 .LT. 0.500E-01 CONF 1 E = 12.30 ( 0.035) rejected by starting geometry CONF 1 E = -15.09 ( 0.767) rejected by structure 3 CONF 1 E = -8.44 ( 1.002) rejected by structure 10 Minimization converged; gradient = 0.297E-01 .LT. 0.500E-01 CONF 1 E = 6.66 ( 0.030) is unique and stored as structure 46 Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = 20.91 ( 0.049) rejected by structure 17 CONF 1 E = 6.48 ( 0.071) rejected by structure 4 Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01 CONF 1 E = 12.30 ( 0.049) rejected by structure 6 CONF 1 E = -4.95 ( 0.159) rejected by structure 1 Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01 CONF 1 E = 14.28 ( 0.047) rejected by structure 29 Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01 CONF 1 E = 17.32 ( 0.043) rejected by structure 30 CONF 1 E = 9.97 ( 0.155) rejected by structure 42 Minimization converged; gradient = 0.399E-01 .LT. 0.500E-01 CONF 1 E = -23.06 ( 0.040) rejected by structure 27 Minimization converged; gradient = 0.479E-01 .LT. 0.500E-01 CONF 1 E = -23.05 ( 0.048) rejected by structure 27 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = -15.13 ( 0.048) rejected by structure 3 CONF 1 E = 4.85 ( 0.428) rejected by structure 33 Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01 CONF 1 E = -23.15 ( 0.044) rejected by starting geometry CONF 1 E = -23.13 ( 0.325) rejected by structure 21 CONF 1 E = 2.92 ( 6.164) is unique and stored as structure 47 CONF 1 E = -9.84 ( 5.978) is unique and stored as structure 48 Minimization converged; gradient = 0.277E-01 .LT. 0.500E-01 CONF 1 E = -4.82 ( 0.028) rejected by structure 23 Minimization converged; gradient = 0.299E-01 .LT. 0.500E-01 CONF 1 E = 2.96 ( 0.030) rejected by structure 15 Minimization converged; gradient = 0.455E-01 .LT. 0.500E-01 CONF 1 E = -15.15 ( 0.046) rejected by structure 3 CONF 1 E = -15.15 ( 0.050) rejected by structure 3 CONF 1 E = 3.33 ( 1.967) rejected by structure 15 Minimization converged; gradient = 0.407E-01 .LT. 0.500E-01 CONF 1 E = -4.96 ( 0.041) rejected by structure 1 CONF 1 E = -8.94 ( 1.591) rejected by structure 20 Minimization converged; gradient = 0.382E-01 .LT. 0.500E-01 CONF 1 E = 3.16 ( 0.038) rejected by structure 12 Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01 CONF 1 E = -12.11 ( 0.041) rejected by starting geometry Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01 CONF 1 E = 5.29 ( 0.046) replaces structure 26 Minimization converged; gradient = 0.426E-01 .LT. 0.500E-01 CONF 1 E = -15.15 ( 0.043) rejected by structure 3 Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01 CONF 1 E = -9.09 ( 0.048) rejected by starting geometry Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = -11.54 ( 0.047) replaces structure 11 Minimization converged; gradient = 0.359E-01 .LT. 0.500E-01 CONF 1 E = 14.26 ( 0.036) rejected by structure 29 Minimization converged; gradient = 0.330E-01 .LT. 0.500E-01 CONF 1 E = 12.28 ( 0.033) rejected by structure 6 Minimization converged; gradient = 0.436E-01 .LT. 0.500E-01 CONF 1 E = 1.92 ( 0.044) rejected by structure 2 CONF 1 E = 17.40 ( 0.744) rejected by structure 30 Minimization converged; gradient = 0.326E-01 .LT. 0.500E-01 CONF 1 E = -11.54 ( 0.033) rejected by structure 11 Minimization converged; gradient = 0.455E-01 .LT. 0.500E-01 CONF 1 E = 3.14 ( 0.046) replaces structure 12 Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01 CONF 1 E = 16.40 ( 0.050) rejected by structure 7 Minimization converged; gradient = 0.429E-01 .LT. 0.500E-01 CONF 1 E = 7.03 ( 0.043) rejected by structure 22 Minimization converged; gradient = 0.368E-01 .LT. 0.500E-01 CONF 1 E = -2.64 ( 0.037) rejected by structure 5 Minimization converged; gradient = 0.286E-01 .LT. 0.500E-01 CONF 1 E = 1.67 ( 0.029) rejected by starting geometry CONF 1 E = -3.23 ( 0.197) rejected by structure 43 CONF 1 E = 17.34 ( 0.187) rejected by structure 30 CONF 1 E = 2.96 ( 0.176) rejected by starting geometry Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01 CONF 1 E = -3.25 ( 0.045) replaces structure 43 Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01 CONF 1 E = -4.81 ( 0.049) rejected by structure 23 Minimization converged; gradient = 0.385E-01 .LT. 0.500E-01 CONF 1 E = 32.02 ( 0.039) rejected by energy Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01 CONF 1 E = 4.81 ( 0.049) replaces structure 33 CONF 1 E = 3.16 ( 0.181) rejected by structure 12 Minimization converged; gradient = 0.381E-01 .LT. 0.500E-01 CONF 1 E = -2.64 ( 0.038) rejected by structure 5 Minimization converged; gradient = 0.370E-01 .LT. 0.500E-01 CONF 1 E = -2.64 ( 0.037) rejected by structure 5 CONF 1 E = 6.46 ( 0.130) rejected by structure 4 Minimization converged; gradient = 0.334E-01 .LT. 0.500E-01 CONF 1 E = -5.33 ( 0.033) replaces structure 19 Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01 CONF 1 E = 7.03 ( 0.048) rejected by starting geometry Minimization converged; gradient = 0.367E-01 .LT. 0.500E-01 CONF 1 E = 6.46 ( 0.037) rejected by structure 4 Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01 CONF 1 E = -4.82 ( 0.043) rejected by structure 23 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = 25.28 ( 0.049) is unique and stored as structure 49 CONF 1 E = 6.90 ( 0.439) rejected by structure 46 Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01 CONF 1 E = 4.52 ( 0.044) replaces structure 37 CONF 1 E = 7.06 ( 0.847) is unique and stored as structure 50 Minimization converged; gradient = 0.357E-01 .LT. 0.500E-01 CONF 1 E = 9.97 ( 0.036) rejected by structure 42 CONF 1 E = 2.95 ( 0.082) rejected by structure 15 CONF 1 E = -4.82 ( 0.797) rejected by structure 23 CONF 1 E = 4.59 ( 4.296) replaces structure 45 CONF 1 E = 22.35 ( 0.806) is unique and stored as structure 51 CONF 1 E = 4.48 ( 0.182) replaces structure 37 Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01 CONF 1 E = 10.03 ( 0.045) rejected by structure 28 Minimization converged; gradient = 0.414E-01 .LT. 0.500E-01 CONF 1 E = 16.18 ( 0.041) rejected by structure 25 CONF 1 E = -3.25 ( 0.109) rejected by structure 43 CONF 1 E = -12.11 ( 0.254) rejected by structure 16 CONF 1 E = -9.05 ( 0.145) rejected by structure 20 CONF 1 E = 4.79 ( 0.145) replaces structure 33 Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01 CONF 1 E = 6.46 ( 0.049) rejected by structure 4 CONF 1 E = 7.15 ( 0.243) rejected by structure 50 Minimization converged; gradient = 0.310E-01 .LT. 0.500E-01 CONF 1 E = 16.18 ( 0.031) rejected by starting geometry CONF 1 E = -9.08 ( 0.097) rejected by structure 20 Minimization converged; gradient = 0.325E-01 .LT. 0.500E-01 CONF 1 E = 9.93 ( 0.032) replaces structure 42 Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01 CONF 1 E = 4.53 ( 0.047) rejected by structure 37 CONF 1 E = -8.52 ( 0.070) rejected by structure 10 Minimization converged; gradient = 0.360E-01 .LT. 0.500E-01 CONF 1 E = 17.56 ( 0.036) rejected by structure 36 Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01 CONF 1 E = 1.92 ( 0.043) rejected by structure 2 CONF 1 E = 214.03 ( 0.250) rejected by distorted sp3 atom Minimization converged; gradient = 0.388E-01 .LT. 0.500E-01 CONF 1 E = 4.54 ( 0.039) rejected by structure 37 Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01 CONF 1 E = 6.46 ( 0.044) rejected by structure 4 CONF 1 E = -22.76 ( 1.306) rejected by structure 21 CONF 1 E = -23.16 ( 0.378) rejected by starting geometry Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01 CONF 1 E = -12.99 ( 0.045) rejected by structure 13 Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01 CONF 1 E = 1.90 ( 0.045) rejected by structure 2 Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01 CONF 1 E = -13.00 ( 0.042) rejected by starting geometry CONF 1 E = 6.98 ( 0.201) rejected by structure 24 Minimization converged; gradient = 0.360E-01 .LT. 0.500E-01 CONF 1 E = -4.97 ( 0.036) rejected by structure 1 CONF 1 E = -4.84 ( 0.116) replaces structure 23 Minimization converged; gradient = 0.374E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.037) rejected by structure 3 Minimization converged; gradient = 0.398E-01 .LT. 0.500E-01 CONF 1 E = 1.67 ( 0.040) replaces structure 9 CONF 1 E = 2.96 ( 0.115) rejected by structure 15 Minimization converged; gradient = 0.416E-01 .LT. 0.500E-01 CONF 1 E = -5.32 ( 0.042) rejected by starting geometry CONF 1 E = 233.76 ( 9.106) rejected by distorted sp3 atom Minimization converged; gradient = 0.333E-01 .LT. 0.500E-01 CONF 1 E = -15.17 ( 0.033) rejected by structure 3 Minimization converged; gradient = 0.384E-01 .LT. 0.500E-01 CONF 1 E = -3.25 ( 0.038) replaces structure 43 Minimization converged; gradient = 0.318E-01 .LT. 0.500E-01 CONF 1 E = -12.13 ( 0.032) rejected by structure 16 CONF 1 E = 14.42 ( 0.718) rejected by structure 29 CONF 1 E = -9.08 ( 0.066) rejected by structure 20 Minimization converged; gradient = 0.455E-01 .LT. 0.500E-01 CONF 1 E = 17.55 ( 0.046) replaces structure 36 Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01 CONF 1 E = 7.62 ( 0.046) is unique and stored as structure 52 Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01 CONF 1 E = 7.64 ( 0.049) rejected by starting geometry CONF 1 E = -6.74 ( 2.958) is unique and stored as structure 53 CONF 1 E = -4.95 ( 0.059) rejected by structure 1 CONF 1 E = 2.19 ( 8.435) is unique and stored as structure 54 CONF 1 E = -4.52 ( 2.289) rejected by structure 19 CONF 1 E = -8.96 ( 0.657) rejected by structure 20 Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01 CONF 1 E = -12.10 ( 0.048) rejected by structure 16 CONF 1 E = 19.75 ( 0.298) is unique and stored as structure 55 Minimization converged; gradient = 0.326E-01 .LT. 0.500E-01 CONF 1 E = -4.85 ( 0.033) replaces structure 23 CONF 1 E = 195.52 ( 0.724) rejected by distorted sp3 atom Minimization converged; gradient = 0.400E-01 .LT. 0.500E-01 CONF 1 E = 4.55 ( 0.040) rejected by structure 37 Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01 CONF 1 E = -23.14 ( 0.044) rejected by structure 21 CONF 1 E = -9.07 ( 0.067) rejected by structure 20 Minimization converged; gradient = 0.416E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.042) rejected by structure 3 CONF 1 E = 215.52 ( 1.017) rejected by distorted sp3 atom CONF 1 E = 17.34 ( 0.152) rejected by structure 30 Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01 CONF 1 E = 2.97 ( 0.043) rejected by structure 15 Minimization converged; gradient = 0.342E-01 .LT. 0.500E-01 CONF 1 E = -5.31 ( 0.034) rejected by structure 19 Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01 CONF 1 E = -8.52 ( 0.042) rejected by structure 10 CONF 1 E = 14.27 ( 0.216) rejected by structure 29 Minimization converged; gradient = 0.224E-01 .LT. 0.500E-01 CONF 1 E = -12.14 ( 0.022) rejected by structure 16 Minimization converged; gradient = 0.383E-01 .LT. 0.500E-01 CONF 1 E = 1.91 ( 0.038) rejected by starting geometry CONF 1 E = 9.96 ( 0.053) rejected by structure 42 Minimization converged; gradient = 0.277E-01 .LT. 0.500E-01 CONF 1 E = -4.85 ( 0.028) rejected by structure 23 Minimization converged; gradient = 0.212E-01 .LT. 0.500E-01 CONF 1 E = 1.68 ( 0.021) rejected by structure 9 CONF 1 E = -3.25 ( 0.056) rejected by structure 43 Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01 CONF 1 E = -13.01 ( 0.044) replaces structure 13 CONF 1 E = 18.95 ( 1.750) is unique and stored as structure 56 CONF 1 E = 14.30 ( 0.246) rejected by structure 29 Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01 CONF 1 E = -23.16 ( 0.042) rejected by structure 21 CONF 1 E = 26.05 ( 0.258) is unique and stored as structure 57 Minimization converged; gradient = 0.436E-01 .LT. 0.500E-01 CONF 1 E = -4.83 ( 0.044) rejected by structure 23 Minimization converged; gradient = 0.352E-01 .LT. 0.500E-01 CONF 1 E = -11.53 ( 0.035) rejected by structure 11 Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01 CONF 1 E = -4.84 ( 0.047) rejected by structure 23 Minimization converged; gradient = 0.499E-01 .LT. 0.500E-01 CONF 1 E = 16.39 ( 0.050) replaces structure 7 CONF 1 E = -22.26 ( 1.233) rejected by structure 21 Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01 CONF 1 E = 17.32 ( 0.041) rejected by structure 30 Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01 CONF 1 E = 6.46 ( 0.049) rejected by structure 4 Minimization converged; gradient = 0.495E-01 .LT. 0.500E-01 CONF 1 E = 6.44 ( 0.049) replaces structure 4 Minimization converged; gradient = 0.273E-01 .LT. 0.500E-01 CONF 1 E = 12.28 ( 0.027) rejected by structure 6 CONF 1 E = 6.49 ( 0.291) rejected by structure 4 CONF 1 E = 17.35 ( 0.109) rejected by structure 30 CONF 1 E = 4.70 ( 0.576) rejected by structure 37 Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01 CONF 1 E = -5.32 ( 0.047) rejected by structure 19 Minimization converged; gradient = 0.494E-01 .LT. 0.500E-01 CONF 1 E = -2.61 ( 0.049) rejected by structure 5 CONF 1 E = 17.57 ( 2.094) is unique and stored as structure 58 Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01 CONF 1 E = 25.31 ( 0.044) rejected by structure 8 Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01 CONF 1 E = 2.97 ( 0.048) rejected by structure 15 Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01 CONF 1 E = 1.92 ( 0.043) rejected by structure 2 CONF 1 E = 9.99 ( 0.130) rejected by structure 42 Minimization converged; gradient = 0.433E-01 .LT. 0.500E-01 CONF 1 E = 25.31 ( 0.043) rejected by structure 8 Minimization converged; gradient = 0.386E-01 .LT. 0.500E-01 CONF 1 E = 1.92 ( 0.039) rejected by structure 2 Minimization converged; gradient = 0.277E-01 .LT. 0.500E-01 CONF 1 E = 12.28 ( 0.028) rejected by structure 6 CONF 1 E = 17.92 ( 0.766) rejected by structure 40 CONF 1 E = -23.16 ( 0.144) rejected by structure 21 Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01 CONF 1 E = 1.91 ( 0.047) rejected by structure 2 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 14.25 ( 0.046) replaces structure 29 CONF 1 E = -1.49 ( 0.186) rejected by structure 32 Minimization converged; gradient = 0.273E-01 .LT. 0.500E-01 CONF 1 E = -4.84 ( 0.027) rejected by structure 23 Minimization converged; gradient = 0.420E-01 .LT. 0.500E-01 CONF 1 E = 7.64 ( 0.042) rejected by structure 52 Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01 CONF 1 E = 181.67 ( 0.047) rejected by distorted sp3 atom CONF 1 E = 19.68 ( 0.391) replaces structure 55 CONF 1 E = 6.81 ( 1.863) rejected by structure 4 CONF 1 E = 17.31 ( 0.088) rejected by starting geometry CONF 1 E = 2.96 ( 0.202) rejected by structure 15 CONF 1 E = 6.51 ( 0.289) rejected by structure 4 Minimization converged; gradient = 0.430E-01 .LT. 0.500E-01 CONF 1 E = -3.26 ( 0.043) replaces structure 43 Minimization converged; gradient = 0.284E-01 .LT. 0.500E-01 CONF 1 E = -2.63 ( 0.028) rejected by structure 5 CONF 1 E = 19.67 ( 0.103) rejected by structure 39 CONF 1 E = -8.46 ( 0.392) rejected by structure 10 Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01 CONF 1 E = 16.41 ( 0.045) rejected by structure 7 CONF 1 E = -12.10 ( 0.152) rejected by structure 16 CONF 1 E = -4.84 ( 0.080) rejected by structure 23 Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = 3.16 ( 0.047) rejected by structure 12 Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01 CONF 1 E = -23.14 ( 0.044) rejected by starting geometry CONF 1 E = 10.04 ( 0.111) rejected by structure 28 Minimization converged; gradient = 0.479E-01 .LT. 0.500E-01 CONF 1 E = 2.93 ( 0.048) replaces structure 15 CONF 1 E = -12.98 ( 0.126) rejected by starting geometry Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01 CONF 1 E = -5.31 ( 0.042) rejected by structure 19 Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01 CONF 1 E = -15.17 ( 0.041) rejected by structure 3 CONF 1 E = 17.82 ( 0.978) replaces structure 40 Minimization converged; gradient = 0.415E-01 .LT. 0.500E-01 CONF 1 E = 1.92 ( 0.042) rejected by structure 2 Minimization converged; gradient = 0.369E-01 .LT. 0.500E-01 CONF 1 E = -2.64 ( 0.037) rejected by structure 5 CONF 1 E = -14.76 ( 2.173) rejected by structure 3 Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01 CONF 1 E = -15.14 ( 0.039) rejected by structure 3 CONF 1 E = 9.94 ( 0.177) rejected by structure 42 Minimization converged; gradient = 0.495E-01 .LT. 0.500E-01 CONF 1 E = -11.53 ( 0.049) rejected by structure 11 CONF 1 E = 17.35 ( 0.217) rejected by structure 30 CONF 1 E = -14.68 ( 2.146) rejected by structure 3 CONF 1 E = 250.81 ( 7.241) rejected by distorted sp3 atom Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = 7.01 ( 0.047) rejected by structure 22 Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = 17.32 ( 0.047) rejected by structure 30 CONF 1 E = -1.51 ( 0.179) rejected by starting geometry CONF 1 E = -15.15 ( 0.053) rejected by structure 3 Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01 CONF 1 E = 16.39 ( 0.050) replaces structure 7 CONF 1 E = 17.34 ( 0.075) rejected by structure 30 Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.042) rejected by structure 3 Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01 CONF 1 E = 16.19 ( 0.047) rejected by structure 25 Minimization converged; gradient = 0.385E-01 .LT. 0.500E-01 CONF 1 E = 3.15 ( 0.039) rejected by starting geometry Minimization converged; gradient = 0.339E-01 .LT. 0.500E-01 CONF 1 E = -12.13 ( 0.034) rejected by structure 16 CONF 1 E = 9.98 ( 0.463) rejected by structure 42 Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01 CONF 1 E = 16.41 ( 0.042) rejected by structure 7 CONF 1 E = 318.82 ( 17.124) rejected by distorted sp3 atom Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01 CONF 1 E = -11.53 ( 0.042) rejected by structure 11 Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01 CONF 1 E = 6.99 ( 0.049) replaces structure 22 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = -4.82 ( 0.048) rejected by structure 23 Minimization converged; gradient = 0.485E-01 .LT. 0.500E-01 CONF 1 E = -4.94 ( 0.049) rejected by structure 1 CONF 1 E = 9.94 ( 0.118) rejected by structure 42 CONF 1 E = 6.48 ( 2.781) is unique and stored as structure 59 CONF 1 E = 9.95 ( 0.217) rejected by structure 42 CONF 1 E = 9.96 ( 0.361) rejected by structure 42 CONF 1 E = -0.75 ( 6.299) replaces structure 54 Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01 CONF 1 E = -4.84 ( 0.047) rejected by structure 23 CONF 1 E = -8.06 ( 1.860) rejected by structure 38 CONF 1 E = 9.96 ( 0.586) rejected by structure 42 Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.048) rejected by structure 3 Minimization converged; gradient = 0.352E-01 .LT. 0.500E-01 CONF 1 E = -4.96 ( 0.035) rejected by structure 1 CONF 1 E = 260.28 ( 7.096) rejected by distorted sp3 atom Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = -4.82 ( 0.049) rejected by structure 23 Minimization converged; gradient = 0.426E-01 .LT. 0.500E-01 CONF 1 E = 1.92 ( 0.043) rejected by structure 2 Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01 CONF 1 E = -11.56 ( 0.045) replaces structure 11 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = 1.69 ( 0.048) rejected by structure 9 CONF 1 E = -12.99 ( 0.100) rejected by structure 13 CONF 1 E = 25.31 ( 0.520) replaces structure 8 Minimization converged; gradient = 0.345E-01 .LT. 0.500E-01 CONF 1 E = -13.00 ( 0.034) rejected by structure 13 Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01 CONF 1 E = 25.31 ( 0.045) replaces structure 8 Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01 CONF 1 E = 9.96 ( 0.046) rejected by structure 42 CONF 1 E = 19.74 ( 0.349) rejected by structure 55 CONF 1 E = 9.94 ( 0.057) rejected by structure 42 CONF 1 E = 17.34 ( 0.157) rejected by structure 30 CONF 1 E = -5.32 ( 0.068) rejected by structure 19 Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01 CONF 1 E = -4.83 ( 0.044) rejected by structure 23 CONF 1 E = 14.27 ( 0.078) rejected by structure 29 CONF 1 E = -5.56 ( 7.774) rejected by structure 53 Minimization converged; gradient = 0.407E-01 .LT. 0.500E-01 CONF 1 E = 25.29 ( 0.041) replaces structure 8 CONF 1 E = 4.46 ( 0.252) replaces structure 37 Minimization converged; gradient = 0.429E-01 .LT. 0.500E-01 CONF 1 E = 19.66 ( 0.043) rejected by structure 39 Minimization converged; gradient = 0.385E-01 .LT. 0.500E-01 CONF 1 E = 17.34 ( 0.038) rejected by structure 30 CONF 1 E = 17.35 ( 0.179) rejected by structure 30 CONF 1 E = -9.07 ( 0.122) rejected by structure 20 Minimization converged; gradient = 0.299E-01 .LT. 0.500E-01 CONF 1 E = -23.05 ( 0.030) rejected by starting geometry Minimization converged; gradient = 0.397E-01 .LT. 0.500E-01 CONF 1 E = -5.32 ( 0.040) rejected by structure 19 CONF 1 E = -23.14 ( 0.223) rejected by structure 21 Minimization converged; gradient = 0.353E-01 .LT. 0.500E-01 CONF 1 E = -12.13 ( 0.035) rejected by starting geometry Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01 CONF 1 E = 1.94 ( 0.042) rejected by structure 2 CONF 1 E = -11.54 ( 0.055) rejected by structure 11 CONF 1 E = -5.29 ( 4.204) rejected by structure 53 CONF 1 E = 10.05 ( 0.163) rejected by structure 28 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 2.95 ( 0.048) rejected by structure 15 CONF 1 E = 2.97 ( 0.343) rejected by structure 15 Minimization converged; gradient = 0.492E-01 .LT. 0.500E-01 CONF 1 E = -5.32 ( 0.049) rejected by starting geometry Minimization converged; gradient = 0.311E-01 .LT. 0.500E-01 CONF 1 E = 1.92 ( 0.031) rejected by structure 2 Minimization converged; gradient = 0.305E-01 .LT. 0.500E-01 CONF 1 E = -15.17 ( 0.031) rejected by structure 3 CONF 1 E = -15.17 ( 0.079) rejected by structure 3 CONF 1 E = -3.24 ( 0.484) rejected by starting geometry CONF 1 E = 16.18 ( 0.113) rejected by structure 25 CONF 1 E = 2.97 ( 0.143) rejected by structure 15 CONF 1 E = 4.93 ( 0.387) rejected by structure 33 CONF 1 E = 10.40 ( 0.216) replaces structure 18 Minimization converged; gradient = 0.398E-01 .LT. 0.500E-01 CONF 1 E = 1.69 ( 0.040) rejected by starting geometry Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = -11.55 ( 0.048) rejected by structure 11 CONF 1 E = -8.44 ( 0.548) rejected by structure 10 Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01 CONF 1 E = 2.96 ( 0.044) rejected by starting geometry CONF 1 E = -23.09 ( 0.693) rejected by structure 21 Minimization converged; gradient = 0.391E-01 .LT. 0.500E-01 CONF 1 E = 17.56 ( 0.039) rejected by structure 36 Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01 CONF 1 E = 20.90 ( 0.050) rejected by structure 17 CONF 1 E = 14.25 ( 0.182) replaces structure 29 CONF 1 E = 9.97 ( 0.138) rejected by structure 42 Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01 CONF 1 E = 6.44 ( 0.043) replaces structure 4 Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01 CONF 1 E = -13.03 ( 0.043) replaces structure 13 Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01 CONF 1 E = 2.96 ( 0.047) rejected by structure 15 CONF 1 E = 4.83 ( 0.055) rejected by structure 33 Minimization converged; gradient = 0.340E-01 .LT. 0.500E-01 CONF 1 E = -12.12 ( 0.034) rejected by structure 16 Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01 CONF 1 E = 12.29 ( 0.048) rejected by structure 6 CONF 1 E = 2.97 ( 0.065) rejected by structure 15 CONF 1 E = -9.02 ( 0.292) rejected by structure 20 CONF 1 E = 4.82 ( 0.051) rejected by structure 33 CONF 1 E = 6.71 ( 0.445) is unique and stored as structure 60 Minimization converged; gradient = 0.389E-01 .LT. 0.500E-01 CONF 1 E = 6.45 ( 0.039) rejected by structure 4 Minimization converged; gradient = 0.226E-01 .LT. 0.500E-01 CONF 1 E = 3.15 ( 0.023) rejected by structure 12 Minimization converged; gradient = 0.338E-01 .LT. 0.500E-01 CONF 1 E = -2.63 ( 0.034) rejected by structure 5 CONF 1 E = 12.23 ( 3.603) is unique and stored as structure 61 Minimization converged; gradient = 0.217E-01 .LT. 0.500E-01 CONF 1 E = 7.61 ( 0.022) replaces structure 52 CONF 1 E = -12.99 ( 0.079) rejected by structure 13 CONF 1 E = 5.29 ( 0.056) rejected by structure 26 CONF 1 E = 7.00 ( 0.183) rejected by structure 24 Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = 16.40 ( 0.046) rejected by structure 7 CONF 1 E = 4.59 ( 1.170) rejected by structure 37 Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01 CONF 1 E = 12.28 ( 0.042) rejected by structure 6 Minimization converged; gradient = 0.318E-01 .LT. 0.500E-01 CONF 1 E = 6.47 ( 0.032) rejected by structure 4 Minimization converged; gradient = 0.304E-01 .LT. 0.500E-01 CONF 1 E = 7.03 ( 0.030) rejected by structure 22 CONF 1 E = 10.11 ( 0.578) replaces structure 14 CONF 1 E = 4.56 ( 0.149) rejected by structure 37 Minimization converged; gradient = 0.361E-01 .LT. 0.500E-01 CONF 1 E = -23.06 ( 0.036) rejected by structure 27 CONF 1 E = 2.97 ( 0.141) rejected by structure 15 Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.048) rejected by structure 3 Minimization converged; gradient = 0.429E-01 .LT. 0.500E-01 CONF 1 E = 25.31 ( 0.043) rejected by structure 8 Minimization converged; gradient = 0.398E-01 .LT. 0.500E-01 CONF 1 E = 6.47 ( 0.040) rejected by structure 4 CONF 1 E = 17.33 ( 0.120) rejected by structure 30 CONF 1 E = 6.95 ( 0.154) rejected by structure 24 CONF 1 E = 3.09 ( 0.856) rejected by structure 15 Minimization converged; gradient = 0.258E-01 .LT. 0.500E-01 CONF 1 E = -23.15 ( 0.026) rejected by structure 21 Minimization converged; gradient = 0.381E-01 .LT. 0.500E-01 CONF 1 E = 25.28 ( 0.038) rejected by structure 49 CONF 1 E = 9.95 ( 0.141) replaces structure 14 Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01 CONF 1 E = -4.83 ( 0.045) rejected by structure 23 CONF 1 E = 10.04 ( 0.108) rejected by structure 28 CONF 1 E = -12.96 ( 0.408) rejected by structure 13 CONF 1 E = -6.91 ( 3.709) replaces structure 53 Minimization converged; gradient = 0.310E-01 .LT. 0.500E-01 CONF 1 E = 20.90 ( 0.031) rejected by structure 17 CONF 1 E = 19.89 ( 0.509) rejected by structure 55 Minimization converged; gradient = 0.360E-01 .LT. 0.500E-01 CONF 1 E = 12.29 ( 0.036) rejected by structure 6 CONF 1 E = 13.42 ( 2.555) is unique and stored as structure 62 Minimization converged; gradient = 0.223E-01 .LT. 0.500E-01 CONF 1 E = 4.55 ( 0.022) rejected by structure 37 CONF 1 E = 6.53 ( 0.424) rejected by structure 4 CONF 1 E = -2.60 ( 0.318) rejected by structure 5 Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01 CONF 1 E = 16.40 ( 0.046) rejected by structure 7 CONF 1 E = -5.13 ( 2.834) replaces structure 41 Minimization converged; gradient = 0.327E-01 .LT. 0.500E-01 CONF 1 E = -2.62 ( 0.033) rejected by structure 5 CONF 1 E = 230.75 ( 1.626) rejected by distorted sp3 atom CONF 1 E = 6.84 ( 0.720) rejected by structure 60 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = -4.83 ( 0.048) rejected by structure 23 CONF 1 E = 25.95 ( 0.487) is unique and stored as structure 63 Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01 CONF 1 E = -4.82 ( 0.045) rejected by structure 23 CONF 1 E = 20.38 ( 1.925) is unique and stored as structure 64 Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01 CONF 1 E = 16.17 ( 0.043) rejected by structure 25 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 17.55 ( 0.048) rejected by structure 36 CONF 1 E = 16.63 ( 1.359) rejected by structure 7 CONF 1 E = 17.33 ( 0.112) rejected by structure 30 CONF 1 E = 4.61 ( 0.753) rejected by structure 37 CONF 1 E = -4.79 ( 0.117) rejected by structure 23 CONF 1 E = 17.33 ( 0.068) rejected by structure 30 Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01 CONF 1 E = 14.26 ( 0.046) rejected by structure 29 CONF 1 E = 25.29 ( 0.099) rejected by structure 49 CONF 1 E = 2.96 ( 0.229) rejected by structure 15 CONF 1 E = 31.43 ( 0.922) rejected by energy Minimization converged; gradient = 0.277E-01 .LT. 0.500E-01 CONF 1 E = -4.81 ( 0.028) rejected by structure 23 CONF 1 E = 6.65 ( 0.331) replaces structure 60 CONF 1 E = 14.30 ( 0.150) rejected by structure 29 CONF 1 E = -9.03 ( 0.353) rejected by structure 20 Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01 CONF 1 E = -12.12 ( 0.041) rejected by structure 16 CONF 1 E = -11.53 ( 0.054) rejected by structure 11 Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = -13.00 ( 0.046) rejected by starting geometry CONF 1 E = -11.53 ( 0.054) rejected by structure 11 Minimization converged; gradient = 0.363E-01 .LT. 0.500E-01 CONF 1 E = 16.18 ( 0.036) rejected by structure 25 Minimization converged; gradient = 0.338E-01 .LT. 0.500E-01 CONF 1 E = 1.68 ( 0.034) rejected by structure 9 Minimization converged; gradient = 0.391E-01 .LT. 0.500E-01 CONF 1 E = 203.42 ( 0.039) rejected by distorted sp3 atom CONF 1 E = -8.52 ( 0.192) rejected by starting geometry CONF 1 E = -8.56 ( 1.543) rejected by starting geometry Minimization converged; gradient = 0.376E-01 .LT. 0.500E-01 CONF 1 E = -13.00 ( 0.038) rejected by structure 13 CONF 1 E = -22.33 ( 1.483) rejected by structure 21 Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01 CONF 1 E = -9.07 ( 0.046) rejected by structure 20 CONF 1 E = -4.37 ( 0.153) is unique and stored as structure 65 Minimization converged; gradient = 0.331E-01 .LT. 0.500E-01 CONF 1 E = -8.53 ( 0.033) replaces structure 10 CONF 1 E = -4.44 ( 0.138) rejected by starting geometry Minimization converged; gradient = 0.418E-01 .LT. 0.500E-01 CONF 1 E = -8.51 ( 0.042) rejected by structure 10 Minimization converged; gradient = 0.244E-01 .LT. 0.500E-01 CONF 1 E = -4.96 ( 0.024) rejected by structure 1 Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01 CONF 1 E = -4.97 ( 0.049) rejected by structure 1 Minimization converged; gradient = 0.416E-01 .LT. 0.500E-01 CONF 1 E = -8.52 ( 0.042) rejected by structure 10 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 7.61 ( 0.046) replaces structure 52 Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01 CONF 1 E = -4.95 ( 0.042) rejected by structure 1 Minimization converged; gradient = 0.355E-01 .LT. 0.500E-01 CONF 1 E = -15.17 ( 0.036) rejected by structure 3 Minimization converged; gradient = 0.479E-01 .LT. 0.500E-01 CONF 1 E = -4.95 ( 0.048) rejected by structure 1 Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01 CONF 1 E = 4.81 ( 0.045) rejected by structure 33 Minimization converged; gradient = 0.207E-01 .LT. 0.500E-01 CONF 1 E = 14.27 ( 0.021) rejected by structure 29 CONF 1 E = 6.96 ( 0.160) rejected by structure 24 CONF 1 E = 5.30 ( 0.052) rejected by structure 26 CONF 1 E = 6.70 ( 0.564) rejected by structure 60 Minimization converged; gradient = 0.464E-01 .LT. 0.500E-01 CONF 1 E = -15.18 ( 0.046) replaces structure 3 Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01 CONF 1 E = -8.48 ( 0.045) rejected by structure 10 CONF 1 E = -8.44 ( 1.872) replaces structure 38 CONF 1 E = -9.03 ( 0.285) rejected by structure 20 Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01 CONF 1 E = -3.26 ( 0.045) replaces structure 43 Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01 CONF 1 E = 7.01 ( 0.044) rejected by structure 22 Minimization converged; gradient = 0.426E-01 .LT. 0.500E-01 CONF 1 E = -12.99 ( 0.043) rejected by structure 13 CONF 1 E = -4.77 ( 0.474) rejected by structure 23 Minimization converged; gradient = 0.376E-01 .LT. 0.500E-01 CONF 1 E = 6.46 ( 0.038) rejected by structure 4 CONF 1 E = 18.85 ( 1.893) replaces structure 56 Minimization converged; gradient = 0.485E-01 .LT. 0.500E-01 CONF 1 E = 6.67 ( 0.048) rejected by structure 46 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = 1.91 ( 0.049) rejected by structure 2 CONF 1 E = 10.03 ( 0.074) rejected by structure 28 CONF 1 E = -4.31 ( 0.156) rejected by structure 65 CONF 1 E = -14.74 ( 2.591) rejected by structure 3 Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01 CONF 1 E = 7.05 ( 0.042) rejected by starting geometry CONF 1 E = -9.01 ( 5.360) rejected by structure 48 CONF 1 E = 31.21 ( 0.311) rejected by energy Minimization converged; gradient = 0.239E-01 .LT. 0.500E-01 CONF 1 E = 6.45 ( 0.024) rejected by structure 4 CONF 1 E = 26.03 ( 0.330) replaces structure 57 CONF 1 E = 19.67 ( 0.098) rejected by structure 39 CONF 1 E = 10.02 ( 0.073) rejected by starting geometry CONF 1 E = 14.29 ( 0.328) rejected by structure 29 Minimization converged; gradient = 0.324E-01 .LT. 0.500E-01 CONF 1 E = 6.47 ( 0.032) rejected by structure 4 Minimization converged; gradient = 0.414E-01 .LT. 0.500E-01 CONF 1 E = 16.40 ( 0.041) rejected by structure 7 CONF 1 E = 4.79 ( 1.095) is unique and stored as structure 66 Minimization converged; gradient = 0.256E-01 .LT. 0.500E-01 CONF 1 E = 10.03 ( 0.026) rejected by structure 28 Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01 CONF 1 E = -23.04 ( 0.047) rejected by structure 27 CONF 1 E = 4.56 ( 0.053) rejected by starting geometry CONF 1 E = 4.49 ( 0.506) rejected by structure 37 CONF 1 E = 2.97 ( 0.282) rejected by structure 15 CONF 1 E = 6.62 ( 0.205) rejected by structure 4 Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = 4.55 ( 0.049) rejected by structure 37 Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01 CONF 1 E = 4.53 ( 0.048) rejected by structure 37 CONF 1 E = 6.71 ( 0.562) rejected by structure 60 CONF 1 E = 14.25 ( 0.132) rejected by starting geometry Minimization converged; gradient = 0.387E-01 .LT. 0.500E-01 CONF 1 E = -12.12 ( 0.039) rejected by structure 16 CONF 1 E = 9.95 ( 0.241) replaces structure 14 CONF 1 E = 10.39 ( 0.106) replaces structure 18 CONF 1 E = -13.01 ( 0.092) rejected by structure 13 CONF 1 E = 14.26 ( 0.193) rejected by structure 29 Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01 CONF 1 E = -23.15 ( 0.048) rejected by structure 21 Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01 CONF 1 E = 25.29 ( 0.050) rejected by structure 49 Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01 CONF 1 E = 7.01 ( 0.047) rejected by structure 22 CONF 1 E = 9.94 ( 0.108) replaces structure 14 Minimization converged; gradient = 0.430E-01 .LT. 0.500E-01 CONF 1 E = -4.82 ( 0.043) rejected by structure 23 CONF 1 E = 7.84 ( 2.122) rejected by structure 52 CONF 1 E = -1.45 ( 0.231) rejected by structure 32 Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01 CONF 1 E = 6.66 ( 0.038) replaces structure 46 CONF 1 E = 17.59 ( 0.199) replaces structure 35 Minimization converged; gradient = 0.297E-01 .LT. 0.500E-01 CONF 1 E = 9.95 ( 0.030) rejected by structure 14 Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01 CONF 1 E = -4.82 ( 0.037) rejected by structure 23 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = -23.02 ( 0.049) rejected by structure 27 CONF 1 E = 19.32 ( 11.494) is unique and stored as structure 67 Minimization converged; gradient = 0.407E-01 .LT. 0.500E-01 CONF 1 E = 4.54 ( 0.041) rejected by structure 37 CONF 1 E = -21.60 ( 1.897) is unique and stored as structure 68 Minimization converged; gradient = 0.430E-01 .LT. 0.500E-01 CONF 1 E = -12.14 ( 0.043) rejected by structure 16 CONF 1 E = 204.15 ( 0.954) rejected by distorted sp3 atom CONF 1 E = -12.98 ( 0.249) rejected by structure 13 CONF 1 E = -12.99 ( 0.125) rejected by structure 13 Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01 CONF 1 E = -23.17 ( 0.045) rejected by structure 21 Minimization converged; gradient = 0.399E-01 .LT. 0.500E-01 CONF 1 E = 7.01 ( 0.040) rejected by structure 22 Minimization converged; gradient = 0.315E-01 .LT. 0.500E-01 CONF 1 E = -5.31 ( 0.031) rejected by structure 19 CONF 1 E = 4.83 ( 1.702) rejected by structure 66 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = 3.13 ( 0.048) replaces structure 12 CONF 1 E = -22.18 ( 1.198) rejected by structure 21 CONF 1 E = 17.37 ( 0.477) rejected by structure 30 CONF 1 E = -23.07 ( 0.496) rejected by structure 21 CONF 1 E = -8.96 ( 0.806) rejected by structure 20 CONF 1 E = 32.23 ( 1.233) rejected by energy CONF 1 E = -23.04 ( 0.782) rejected by structure 21 CONF 1 E = -23.03 ( 1.040) rejected by structure 21 Minimization converged; gradient = 0.342E-01 .LT. 0.500E-01 CONF 1 E = -13.01 ( 0.034) rejected by structure 13 Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01 CONF 1 E = -23.05 ( 0.045) rejected by structure 27 CONF 1 E = -22.87 ( 0.803) rejected by structure 21 Minimization converged; gradient = 0.390E-01 .LT. 0.500E-01 CONF 1 E = 6.93 ( 0.039) replaces structure 24 CONF 1 E = -21.88 ( 1.421) replaces structure 68 Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01 CONF 1 E = 7.02 ( 0.045) rejected by structure 22 CONF 1 E = -9.01 ( 0.435) rejected by structure 20 CONF 1 E = -8.12 ( 1.330) rejected by structure 38 Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01 CONF 1 E = -8.52 ( 0.045) rejected by starting geometry Minimization converged; gradient = 0.355E-01 .LT. 0.500E-01 CONF 1 E = -11.54 ( 0.036) rejected by structure 11 Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01 CONF 1 E = -5.31 ( 0.042) rejected by structure 19 CONF 1 E = -8.78 ( 0.903) rejected by structure 20 CONF 1 E = -9.07 ( 0.190) rejected by structure 20 Minimization converged; gradient = 0.391E-01 .LT. 0.500E-01 CONF 1 E = 1.90 ( 0.039) rejected by structure 2 Minimization converged; gradient = 0.278E-01 .LT. 0.500E-01 CONF 1 E = -4.79 ( 0.028) rejected by starting geometry Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01 CONF 1 E = -5.32 ( 0.045) rejected by structure 19 CONF 1 E = -3.24 ( 0.138) rejected by starting geometry Minimization converged; gradient = 0.437E-01 .LT. 0.500E-01 CONF 1 E = -3.24 ( 0.044) rejected by structure 43 CONF 1 E = 2.96 ( 0.051) rejected by structure 15 CONF 1 E = 25.28 ( 0.082) rejected by structure 49 Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01 CONF 1 E = 5.30 ( 0.041) rejected by structure 26 CONF 1 E = 205.18 ( 0.634) rejected by distorted sp3 atom CONF 1 E = -11.94 ( 2.092) rejected by structure 16 Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.044) rejected by structure 3 CONF 1 E = -8.18 ( 1.435) rejected by structure 38 CONF 1 E = -3.25 ( 0.137) rejected by structure 43 CONF 1 E = 6.57 ( 0.376) rejected by structure 4 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.048) rejected by structure 3 CONF 1 E = -13.01 ( 0.096) rejected by structure 13 Minimization converged; gradient = 0.337E-01 .LT. 0.500E-01 CONF 1 E = -2.65 ( 0.034) rejected by structure 5 CONF 1 E = -1.59 ( 0.560) replaces structure 32 Minimization converged; gradient = 0.409E-01 .LT. 0.500E-01 CONF 1 E = -2.63 ( 0.041) rejected by structure 5 CONF 1 E = 4.53 ( 0.103) rejected by structure 37 Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01 CONF 1 E = -8.52 ( 0.042) rejected by structure 10 Minimization converged; gradient = 0.270E-01 .LT. 0.500E-01 CONF 1 E = 16.39 ( 0.027) rejected by structure 7 Minimization converged; gradient = 0.410E-01 .LT. 0.500E-01 CONF 1 E = 6.67 ( 0.041) rejected by starting geometry CONF 1 E = 3.15 ( 0.102) rejected by structure 12 Minimization converged; gradient = 0.464E-01 .LT. 0.500E-01 CONF 1 E = 7.03 ( 0.046) rejected by starting geometry Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01 CONF 1 E = -12.11 ( 0.048) rejected by structure 16 Minimization converged; gradient = 0.362E-01 .LT. 0.500E-01 CONF 1 E = -11.55 ( 0.036) rejected by structure 11 Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01 CONF 1 E = 6.46 ( 0.046) rejected by structure 4 CONF 1 E = 2.95 ( 0.061) rejected by structure 15 CONF 1 E = 25.30 ( 0.115) rejected by structure 8 CONF 1 E = 11.64 ( 2.805) replaces structure 61 Minimization converged; gradient = 0.413E-01 .LT. 0.500E-01 CONF 1 E = -12.11 ( 0.041) rejected by structure 16 Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 CONF 1 E = 4.53 ( 0.047) rejected by structure 37 Minimization converged; gradient = 0.294E-01 .LT. 0.500E-01 CONF 1 E = 20.88 ( 0.029) rejected by structure 17 CONF 1 E = 4.53 ( 0.151) rejected by structure 37 CONF 1 E = -1.49 ( 0.160) rejected by structure 32 CONF 1 E = -12.16 ( 0.054) replaces structure 16 Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01 CONF 1 E = 7.02 ( 0.042) rejected by structure 22 CONF 1 E = 26.02 ( 0.339) replaces structure 57 Minimization converged; gradient = 0.376E-01 .LT. 0.500E-01 CONF 1 E = -23.05 ( 0.038) rejected by structure 27 CONF 1 E = 14.59 ( 0.704) is unique and stored as structure 69 Minimization converged; gradient = 0.383E-01 .LT. 0.500E-01 CONF 1 E = 4.82 ( 0.038) rejected by structure 33 CONF 1 E = 14.31 ( 0.264) rejected by structure 29 CONF 1 E = -5.32 ( 0.071) rejected by structure 19 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = -4.83 ( 0.046) rejected by structure 23 Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01 CONF 1 E = 14.28 ( 0.047) rejected by structure 29 CONF 1 E = 19.68 ( 0.307) rejected by structure 39 Minimization converged; gradient = 0.492E-01 .LT. 0.500E-01 CONF 1 E = 2.96 ( 0.049) rejected by structure 15 Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01 CONF 1 E = 25.30 ( 0.047) rejected by structure 8 Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 CONF 1 E = 9.96 ( 0.047) rejected by structure 14 CONF 1 E = -22.32 ( 1.110) rejected by structure 21 CONF 1 E = 4.55 ( 0.091) rejected by structure 37 CONF 1 E = 14.43 ( 0.766) is unique and stored as structure 70 CONF 1 E = 17.33 ( 0.325) rejected by structure 30 CONF 1 E = 14.39 ( 0.517) rejected by starting geometry CONF 1 E = 9.99 ( 0.734) rejected by structure 14 CONF 1 E = 14.27 ( 0.056) rejected by starting geometry Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = 14.27 ( 0.049) rejected by structure 29 CONF 1 E = 10.37 ( 0.123) replaces structure 18 Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01 CONF 1 E = 17.32 ( 0.049) rejected by structure 30 Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01 CONF 1 E = 20.89 ( 0.048) rejected by structure 17 Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01 CONF 1 E = 14.28 ( 0.043) rejected by structure 29 Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01 CONF 1 E = 1.92 ( 0.048) rejected by structure 2 CONF 1 E = 17.32 ( 0.132) rejected by structure 30 CONF 1 E = -7.18 ( 7.043) rejected by structure 48 CONF 1 E = 19.74 ( 0.340) rejected by structure 55 Minimization converged; gradient = 0.289E-01 .LT. 0.500E-01 CONF 1 E = 17.32 ( 0.029) rejected by structure 30 CONF 1 E = 17.56 ( 0.071) replaces structure 35 Minimization converged; gradient = 0.431E-01 .LT. 0.500E-01 CONF 1 E = -4.83 ( 0.043) rejected by structure 23 Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01 CONF 1 E = 4.54 ( 0.037) rejected by structure 37 CONF 1 E = 32.00 ( 0.133) rejected by energy Minimization converged; gradient = 0.332E-01 .LT. 0.500E-01 CONF 1 E = -12.12 ( 0.033) rejected by structure 16 Minimization converged; gradient = 0.177E-01 .LT. 0.500E-01 CONF 1 E = -4.83 ( 0.018) rejected by structure 23 Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01 CONF 1 E = -4.83 ( 0.041) rejected by structure 23 Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01 CONF 1 E = -5.32 ( 0.045) rejected by structure 19 CONF 1 E = 6.53 ( 0.274) rejected by structure 4 Minimization converged; gradient = 0.301E-01 .LT. 0.500E-01 CONF 1 E = -5.31 ( 0.030) rejected by structure 19 Minimization converged; gradient = 0.196E-01 .LT. 0.500E-01 CONF 1 E = -15.17 ( 0.020) rejected by starting geometry CONF 1 E = -22.83 ( 1.268) rejected by structure 21 CONF 1 E = 241.90 ( 8.125) rejected by distorted sp3 atom CONF 1 E = -12.12 ( 0.185) rejected by structure 16 CONF 1 E = -7.90 ( 1.718) rejected by structure 38 CONF 1 E = -9.02 ( 0.274) rejected by starting geometry CONF 1 E = 2.98 ( 0.472) rejected by structure 15 CONF 1 E = -1.49 ( 0.122) rejected by structure 32 Minimization converged; gradient = 0.451E-01 .LT. 0.500E-01 CONF 1 E = -15.15 ( 0.045) rejected by structure 3 Minimization converged; gradient = 0.404E-01 .LT. 0.500E-01 CONF 1 E = -5.31 ( 0.040) rejected by starting geometry CONF 1 E = 3.20 ( 1.082) rejected by structure 15 Minimization converged; gradient = 0.359E-01 .LT. 0.500E-01 CONF 1 E = 12.28 ( 0.036) rejected by structure 6 CONF 1 E = 1.91 ( 0.227) rejected by structure 2 Minimization converged; gradient = 0.440E-01 .LT. 0.500E-01 CONF 1 E = -8.52 ( 0.044) rejected by structure 10 Minimization converged; gradient = 0.359E-01 .LT. 0.500E-01 CONF 1 E = -3.28 ( 0.036) rejected by starting geometry Minimization converged; gradient = 0.498E-01 .LT. 0.500E-01 CONF 1 E = 12.28 ( 0.050) rejected by structure 6 Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01 CONF 1 E = 7.04 ( 0.043) rejected by structure 22 CONF 1 E = -9.04 ( 0.256) rejected by structure 20 Minimization converged; gradient = 0.271E-01 .LT. 0.500E-01 CONF 1 E = -15.15 ( 0.027) rejected by structure 3 CONF 1 E = -9.05 ( 0.507) rejected by structure 20 Minimization converged; gradient = 0.384E-01 .LT. 0.500E-01 CONF 1 E = 1.68 ( 0.038) rejected by structure 9 Minimization converged; gradient = 0.432E-01 .LT. 0.500E-01 CONF 1 E = -15.15 ( 0.043) rejected by structure 3 CONF 1 E = -9.04 ( 0.212) rejected by structure 20 CONF 1 E = 4.55 ( 0.084) rejected by structure 37 Minimization converged; gradient = 0.374E-01 .LT. 0.500E-01 CONF 1 E = 17.55 ( 0.037) replaces structure 35 Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01 CONF 1 E = 7.63 ( 0.045) rejected by structure 52 Minimization converged; gradient = 0.436E-01 .LT. 0.500E-01 CONF 1 E = 10.03 ( 0.044) rejected by structure 28 Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01 CONF 1 E = 5.30 ( 0.044) rejected by structure 26 Minimization converged; gradient = 0.382E-01 .LT. 0.500E-01 CONF 1 E = 12.28 ( 0.038) rejected by structure 6 Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01 CONF 1 E = 6.47 ( 0.050) rejected by structure 4 CONF 1 E = -9.05 ( 0.219) rejected by structure 20 CONF 1 E = -14.92 ( 1.422) rejected by structure 3 CONF 1 E = -8.97 ( 1.561) rejected by structure 20 Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01 CONF 1 E = 3.17 ( 0.045) rejected by structure 12 CONF 1 E = 7.01 ( 0.231) rejected by starting geometry Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01 CONF 1 E = 16.40 ( 0.045) rejected by structure 7 CONF 1 E = -12.12 ( 0.358) rejected by structure 16 CONF 1 E = -11.51 ( 0.089) rejected by structure 11 Minimization converged; gradient = 0.301E-01 .LT. 0.500E-01 CONF 1 E = 6.67 ( 0.030) rejected by structure 46 CONF 1 E = -12.97 ( 0.308) rejected by structure 13 Minimization converged; gradient = 0.494E-01 .LT. 0.500E-01 CONF 1 E = -4.85 ( 0.049) rejected by structure 23 Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 CONF 1 E = 12.27 ( 0.047) rejected by structure 6 CONF 1 E = 10.02 ( 0.431) rejected by structure 14 CONF 1 E = 6.56 ( 0.309) rejected by structure 4 Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01 CONF 1 E = 1.90 ( 0.047) replaces structure 2 CONF 1 E = 6.91 ( 0.710) rejected by structure 46 CONF 1 E = 10.05 ( 0.300) rejected by structure 14 Minimization converged; gradient = 0.381E-01 .LT. 0.500E-01 CONF 1 E = 14.26 ( 0.038) rejected by structure 29 CONF 1 E = 20.34 ( 2.968) is unique and stored as structure 71 Minimization converged; gradient = 0.436E-01 .LT. 0.500E-01 CONF 1 E = 16.40 ( 0.044) rejected by structure 7 CONF 1 E = 14.34 ( 0.280) rejected by structure 29 CONF 1 E = 17.34 ( 0.102) rejected by structure 30 CONF 1 E = 14.27 ( 0.098) rejected by structure 29 Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01 CONF 1 E = 17.35 ( 0.049) rejected by structure 30 Minimization converged; gradient = 0.328E-01 .LT. 0.500E-01 CONF 1 E = 25.31 ( 0.033) rejected by structure 8 Minimization converged; gradient = 0.299E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.030) rejected by structure 3 CONF 1 E = 16.21 ( 0.130) rejected by structure 25 CONF 1 E = 14.36 ( 0.794) rejected by structure 29 CONF 1 E = 17.34 ( 0.161) rejected by structure 30 CONF 1 E = -3.12 ( 1.269) rejected by structure 43 CONF 1 E = -7.37 ( 1.978) replaces structure 53 CONF 1 E = 14.52 ( 0.434) replaces structure 69 CONF 1 E = 17.73 ( 0.796) rejected by starting geometry CONF 1 E = 5.25 ( 1.109) is unique and stored as structure 72 CONF 1 E = 4.56 ( 0.259) rejected by structure 37 CONF 1 E = 18.74 ( 2.717) is unique and stored as structure 73 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 17.55 ( 0.048) rejected by structure 35 CONF 1 E = 4.83 ( 0.162) rejected by structure 33 Minimization converged; gradient = 0.349E-01 .LT. 0.500E-01 CONF 1 E = -4.95 ( 0.035) rejected by structure 1 Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01 CONF 1 E = 6.93 ( 0.044) replaces structure 24 Minimization converged; gradient = 0.409E-01 .LT. 0.500E-01 CONF 1 E = 25.32 ( 0.041) rejected by structure 8 Minimization converged; gradient = 0.369E-01 .LT. 0.500E-01 CONF 1 E = 6.67 ( 0.037) rejected by structure 46 CONF 1 E = 4.54 ( 0.088) rejected by structure 37 CONF 1 E = 10.34 ( 0.215) replaces structure 18 CONF 1 E = 6.57 ( 0.334) rejected by structure 4 CONF 1 E = -2.37 ( 0.644) rejected by structure 5 CONF 1 E = -4.91 ( 0.248) rejected by structure 1 CONF 1 E = 5.52 ( 2.672) rejected by structure 45 CONF 1 E = -4.83 ( 0.066) rejected by structure 23 Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01 CONF 1 E = 6.68 ( 0.046) rejected by structure 46 CONF 1 E = 6.48 ( 0.213) rejected by structure 4 CONF 1 E = 26.04 ( 0.262) rejected by structure 57 CONF 1 E = 4.54 ( 0.072) rejected by structure 37 CONF 1 E = -2.64 ( 0.056) rejected by structure 5 Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01 CONF 1 E = 17.55 ( 0.048) replaces structure 35 CONF 1 E = 18.38 ( 1.501) replaces structure 56 Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01 CONF 1 E = 7.01 ( 0.047) rejected by structure 22 CONF 1 E = 10.30 ( 0.339) replaces structure 18 Minimization converged; gradient = 0.344E-01 .LT. 0.500E-01 CONF 1 E = 12.29 ( 0.034) rejected by structure 6 CONF 1 E = -5.30 ( 0.314) rejected by structure 19 Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01 CONF 1 E = -2.63 ( 0.044) rejected by structure 5 Minimization converged; gradient = 0.436E-01 .LT. 0.500E-01 CONF 1 E = 17.31 ( 0.044) replaces structure 30 CONF 1 E = 10.37 ( 0.140) is unique and stored as structure 74 CONF 1 E = -9.08 ( 0.124) rejected by structure 20 CONF 1 E = -15.13 ( 0.252) rejected by structure 3 CONF 1 E = 26.04 ( 0.340) rejected by structure 57 Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01 CONF 1 E = 9.96 ( 0.049) rejected by structure 14 CONF 1 E = 19.66 ( 0.135) rejected by structure 39 CONF 1 E = -23.14 ( 0.076) rejected by structure 21 CONF 1 E = 9.98 ( 0.219) rejected by structure 14 CONF 1 E = -4.81 ( 0.554) rejected by structure 23 CONF 1 E = -8.44 ( 1.972) rejected by structure 38 Minimization converged; gradient = 0.305E-01 .LT. 0.500E-01 CONF 1 E = 9.94 ( 0.031) rejected by structure 14 Minimization converged; gradient = 0.363E-01 .LT. 0.500E-01 CONF 1 E = -4.82 ( 0.036) rejected by structure 23 Minimization converged; gradient = 0.460E-01 .LT. 0.500E-01 CONF 1 E = 17.55 ( 0.046) rejected by structure 35 CONF 1 E = 14.32 ( 0.264) rejected by structure 29 CONF 1 E = -9.02 ( 0.355) rejected by structure 20 CONF 1 E = 10.03 ( 0.143) rejected by structure 28 Minimization converged; gradient = 0.397E-01 .LT. 0.500E-01 CONF 1 E = 12.29 ( 0.040) rejected by structure 6 CONF 1 E = -8.41 ( 0.785) rejected by structure 10 Minimization converged; gradient = 0.350E-01 .LT. 0.500E-01 CONF 1 E = 25.32 ( 0.035) rejected by structure 8 Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01 CONF 1 E = 3.15 ( 0.046) rejected by structure 12 Minimization converged; gradient = 0.460E-01 .LT. 0.500E-01 CONF 1 E = -23.07 ( 0.046) rejected by starting geometry Minimization converged; gradient = 0.365E-01 .LT. 0.500E-01 CONF 1 E = -23.14 ( 0.036) rejected by structure 21 Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.037) rejected by starting geometry Minimization converged; gradient = 0.492E-01 .LT. 0.500E-01 CONF 1 E = -5.31 ( 0.049) rejected by structure 19 Minimization converged; gradient = 0.384E-01 .LT. 0.500E-01 CONF 1 E = 1.91 ( 0.038) rejected by structure 2 Minimization converged; gradient = 0.268E-01 .LT. 0.500E-01 CONF 1 E = 1.70 ( 0.027) rejected by structure 9 CONF 1 E = -8.95 ( 1.018) rejected by structure 20 CONF 1 E = 6.62 ( 0.315) rejected by structure 4 Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01 CONF 1 E = 16.17 ( 0.047) rejected by structure 25 Minimization converged; gradient = 0.451E-01 .LT. 0.500E-01 CONF 1 E = 2.96 ( 0.045) rejected by structure 15 CONF 1 E = 16.39 ( 0.107) rejected by structure 7 Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01 CONF 1 E = -3.26 ( 0.044) rejected by structure 43 Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01 CONF 1 E = -9.08 ( 0.047) rejected by structure 20 Minimization converged; gradient = 0.430E-01 .LT. 0.500E-01 CONF 1 E = -15.15 ( 0.043) rejected by structure 3 CONF 1 E = 9.96 ( 0.123) rejected by structure 14 Minimization converged; gradient = 0.338E-01 .LT. 0.500E-01 CONF 1 E = -8.53 ( 0.034) rejected by structure 10 CONF 1 E = 2.97 ( 0.060) rejected by structure 15 Minimization converged; gradient = 0.363E-01 .LT. 0.500E-01 CONF 1 E = 7.01 ( 0.036) rejected by structure 22 CONF 1 E = 7.86 ( 1.965) replaces structure 44 CONF 1 E = -9.03 ( 0.271) rejected by structure 20 CONF 1 E = -4.29 ( 0.101) rejected by structure 65 Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01 CONF 1 E = -11.54 ( 0.046) rejected by structure 11 CONF 1 E = 19.66 ( 0.162) rejected by structure 39 Minimization converged; gradient = 0.337E-01 .LT. 0.500E-01 CONF 1 E = -4.85 ( 0.034) rejected by structure 23 CONF 1 E = -9.07 ( 0.124) rejected by structure 20 Minimization converged; gradient = 0.498E-01 .LT. 0.500E-01 CONF 1 E = -3.27 ( 0.050) replaces structure 43 CONF 1 E = 4.81 ( 0.138) rejected by structure 33 Minimization converged; gradient = 0.401E-01 .LT. 0.500E-01 CONF 1 E = -8.50 ( 0.040) rejected by structure 10 CONF 1 E = -22.22 ( 1.175) replaces structure 68 Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01 CONF 1 E = 5.30 ( 0.049) rejected by structure 26 Minimization converged; gradient = 0.437E-01 .LT. 0.500E-01 CONF 1 E = 25.29 ( 0.044) rejected by structure 49 CONF 1 E = 16.18 ( 0.065) rejected by structure 25 CONF 1 E = 17.33 ( 0.208) rejected by structure 30 Minimization converged; gradient = 0.340E-01 .LT. 0.500E-01 CONF 1 E = 5.31 ( 0.034) rejected by structure 26 Minimization converged; gradient = 0.320E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.032) rejected by structure 3 Minimization converged; gradient = 0.404E-01 .LT. 0.500E-01 CONF 1 E = 6.44 ( 0.040) replaces structure 4 Minimization converged; gradient = 0.376E-01 .LT. 0.500E-01 CONF 1 E = 6.46 ( 0.038) rejected by structure 4 Minimization converged; gradient = 0.208E-01 .LT. 0.500E-01 CONF 1 E = 3.15 ( 0.021) rejected by structure 12 Minimization converged; gradient = 0.362E-01 .LT. 0.500E-01 CONF 1 E = -2.63 ( 0.036) rejected by structure 5 CONF 1 E = -9.03 ( 0.514) rejected by structure 20 Minimization converged; gradient = 0.440E-01 .LT. 0.500E-01 CONF 1 E = -8.48 ( 0.044) rejected by structure 10 CONF 1 E = 6.50 ( 0.137) rejected by structure 4 CONF 1 E = 6.67 ( 3.611) rejected by structure 45 CONF 1 E = 10.37 ( 0.122) rejected by structure 74 Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01 CONF 1 E = 10.03 ( 0.044) rejected by starting geometry Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01 CONF 1 E = 9.94 ( 0.048) rejected by structure 14 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = -4.82 ( 0.046) rejected by structure 23 CONF 1 E = 195.18 ( 0.160) rejected by distorted sp3 atom Minimization converged; gradient = 0.323E-01 .LT. 0.500E-01 CONF 1 E = 3.15 ( 0.032) rejected by structure 12 CONF 1 E = 4.84 ( 0.354) rejected by structure 33 CONF 1 E = 14.27 ( 0.091) rejected by starting geometry Minimization converged; gradient = 0.382E-01 .LT. 0.500E-01 CONF 1 E = 16.40 ( 0.038) rejected by structure 7 CONF 1 E = 9.97 ( 0.072) rejected by structure 14 Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01 CONF 1 E = -5.30 ( 0.038) rejected by structure 19 Minimization converged; gradient = 0.327E-01 .LT. 0.500E-01 CONF 1 E = 12.27 ( 0.033) rejected by structure 6 CONF 1 E = -12.11 ( 0.188) rejected by structure 16 Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01 CONF 1 E = 6.94 ( 0.045) rejected by structure 24 Minimization converged; gradient = 0.440E-01 .LT. 0.500E-01 CONF 1 E = 14.25 ( 0.044) replaces structure 29 CONF 1 E = 25.30 ( 0.075) rejected by structure 8 Minimization converged; gradient = 0.320E-01 .LT. 0.500E-01 CONF 1 E = 2.97 ( 0.032) rejected by structure 15 CONF 1 E = 14.28 ( 0.117) rejected by structure 29 CONF 1 E = -1.46 ( 0.153) rejected by structure 32 Minimization converged; gradient = 0.494E-01 .LT. 0.500E-01 CONF 1 E = -23.06 ( 0.049) rejected by structure 27 CONF 1 E = 10.38 ( 0.185) rejected by structure 74 Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01 CONF 1 E = -4.82 ( 0.041) rejected by structure 23 CONF 1 E = 17.55 ( 0.758) replaces structure 40 Minimization converged; gradient = 0.304E-01 .LT. 0.500E-01 CONF 1 E = -5.33 ( 0.030) replaces structure 19 Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01 CONF 1 E = -2.63 ( 0.045) rejected by structure 5 Minimization converged; gradient = 0.396E-01 .LT. 0.500E-01 CONF 1 E = 17.55 ( 0.040) replaces structure 35 CONF 1 E = 32.01 ( 0.242) rejected by energy Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01 CONF 1 E = 3.16 ( 0.042) rejected by structure 12 Minimization converged; gradient = 0.420E-01 .LT. 0.500E-01 CONF 1 E = 9.97 ( 0.042) rejected by structure 14 Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = -4.83 ( 0.049) rejected by structure 23 CONF 1 E = 20.03 ( 2.378) replaces structure 71 CONF 1 E = -3.22 ( 0.181) rejected by structure 43 CONF 1 E = 204.05 ( 0.067) rejected by distorted sp3 atom CONF 1 E = -9.05 ( 0.134) rejected by structure 20 CONF 1 E = -12.97 ( 0.141) rejected by starting geometry Minimization converged; gradient = 0.342E-01 .LT. 0.500E-01 CONF 1 E = -12.12 ( 0.034) rejected by starting geometry CONF 1 E = -8.89 ( 0.496) rejected by structure 20 CONF 1 E = -8.92 ( 1.157) rejected by structure 20 CONF 1 E = -9.09 ( 0.062) rejected by starting geometry Minimization converged; gradient = 0.451E-01 .LT. 0.500E-01 CONF 1 E = -11.53 ( 0.045) rejected by structure 11 Minimization converged; gradient = 0.349E-01 .LT. 0.500E-01 CONF 1 E = -15.15 ( 0.035) rejected by structure 3 CONF 1 E = -5.31 ( 0.052) rejected by structure 19 CONF 1 E = -3.24 ( 0.050) rejected by structure 43 CONF 1 E = -23.15 ( 0.063) rejected by structure 21 CONF 1 E = 6.71 ( 0.460) replaces structure 44 CONF 1 E = 6.81 ( 0.160) rejected by structure 44 Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01 CONF 1 E = -11.52 ( 0.045) rejected by structure 11 CONF 1 E = -12.12 ( 0.259) rejected by structure 16 Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01 CONF 1 E = -8.50 ( 0.044) rejected by structure 10 Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01 CONF 1 E = 7.02 ( 0.044) rejected by structure 22 Minimization converged; gradient = 0.426E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.043) rejected by structure 3 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 1.69 ( 0.046) rejected by structure 9 CONF 1 E = 4.55 ( 0.227) rejected by structure 37 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = 1.89 ( 0.048) rejected by starting geometry CONF 1 E = -8.90 ( 1.031) rejected by structure 20 CONF 1 E = -7.99 ( 1.154) rejected by structure 38 Minimization converged; gradient = 0.374E-01 .LT. 0.500E-01 CONF 1 E = -12.99 ( 0.037) rejected by structure 13 CONF 1 E = 4.53 ( 0.159) rejected by starting geometry Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01 CONF 1 E = -4.83 ( 0.042) rejected by structure 23 Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01 CONF 1 E = 3.13 ( 0.048) rejected by structure 12 Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01 CONF 1 E = 16.39 ( 0.041) rejected by structure 7 Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01 CONF 1 E = -13.00 ( 0.045) rejected by structure 13 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 6.47 ( 0.048) rejected by structure 4 CONF 1 E = 5.31 ( 0.574) is unique and stored as structure 75 Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01 CONF 1 E = -3.26 ( 0.042) rejected by structure 43 Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01 CONF 1 E = 12.29 ( 0.043) rejected by structure 6 Minimization converged; gradient = 0.324E-01 .LT. 0.500E-01 CONF 1 E = 4.81 ( 0.032) rejected by structure 33 CONF 1 E = 19.14 ( 1.825) replaces structure 71 Minimization converged; gradient = 0.382E-01 .LT. 0.500E-01 CONF 1 E = 9.94 ( 0.038) rejected by structure 14 Minimization converged; gradient = 0.295E-01 .LT. 0.500E-01 CONF 1 E = -2.64 ( 0.030) rejected by structure 5 Minimization converged; gradient = 0.431E-01 .LT. 0.500E-01 CONF 1 E = 12.29 ( 0.043) rejected by structure 6 Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01 CONF 1 E = 4.80 ( 0.047) rejected by structure 33 Minimization converged; gradient = 0.317E-01 .LT. 0.500E-01 CONF 1 E = -2.64 ( 0.032) rejected by structure 5 CONF 1 E = -3.23 ( 0.128) rejected by structure 43 Minimization converged; gradient = 0.409E-01 .LT. 0.500E-01 CONF 1 E = 6.67 ( 0.041) rejected by structure 46 Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01 CONF 1 E = 6.45 ( 0.040) rejected by structure 4 Minimization converged; gradient = 0.392E-01 .LT. 0.500E-01 CONF 1 E = 6.67 ( 0.039) rejected by structure 46 CONF 1 E = -3.24 ( 0.071) rejected by structure 43 Minimization converged; gradient = 0.397E-01 .LT. 0.500E-01 CONF 1 E = -4.83 ( 0.040) rejected by structure 23 CONF 1 E = 17.57 ( 0.071) rejected by structure 35 Minimization converged; gradient = 0.320E-01 .LT. 0.500E-01 CONF 1 E = 7.02 ( 0.032) rejected by structure 22 CONF 1 E = -2.65 ( 0.056) replaces structure 5 Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01 CONF 1 E = -4.95 ( 0.039) rejected by structure 1 Minimization converged; gradient = 0.332E-01 .LT. 0.500E-01 CONF 1 E = 7.02 ( 0.033) rejected by starting geometry CONF 1 E = 2.95 ( 0.116) rejected by structure 15 Minimization converged; gradient = 0.420E-01 .LT. 0.500E-01 CONF 1 E = 7.62 ( 0.042) rejected by starting geometry CONF 1 E = 13.75 ( 1.275) rejected by structure 62 CONF 1 E = 9.95 ( 0.064) rejected by starting geometry CONF 1 E = 4.59 ( 0.291) rejected by structure 37 Minimization converged; gradient = 0.425E-01 .LT. 0.500E-01 CONF 1 E = -4.84 ( 0.043) rejected by structure 23 Minimization converged; gradient = 0.492E-01 .LT. 0.500E-01 CONF 1 E = -11.54 ( 0.049) rejected by structure 11 CONF 1 E = 6.56 ( 0.368) rejected by structure 4 Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01 CONF 1 E = 17.56 ( 0.047) rejected by structure 35 CONF 1 E = 6.45 ( 0.060) rejected by structure 4 Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01 CONF 1 E = 1.90 ( 0.048) replaces structure 2 CONF 1 E = 14.62 ( 0.512) rejected by structure 69 Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01 CONF 1 E = 9.93 ( 0.042) replaces structure 14 CONF 1 E = 10.42 ( 5.060) is unique and stored as structure 76 Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01 CONF 1 E = 16.19 ( 0.045) rejected by structure 25 Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01 CONF 1 E = -23.04 ( 0.047) rejected by structure 27 CONF 1 E = 3.13 ( 0.117) rejected by structure 12 CONF 1 E = 10.26 ( 0.711) replaces structure 18 CONF 1 E = 26.84 ( 6.033) rejected by energy Minimization converged; gradient = 0.407E-01 .LT. 0.500E-01 CONF 1 E = -2.65 ( 0.041) replaces structure 5 CONF 1 E = -22.42 ( 1.168) rejected by structure 21 CONF 1 E = 17.55 ( 0.116) rejected by structure 35 CONF 1 E = -12.96 ( 0.201) rejected by structure 13 CONF 1 E = -23.14 ( 0.097) rejected by structure 21 Minimization converged; gradient = 0.500E-01 .LT. 0.500E-01 CONF 1 E = 4.54 ( 0.050) rejected by structure 37 Minimization converged; gradient = 0.287E-01 .LT. 0.500E-01 CONF 1 E = 12.32 ( 0.029) rejected by structure 6 CONF 1 E = -23.14 ( 0.161) rejected by structure 21 Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01 CONF 1 E = 5.31 ( 0.048) rejected by structure 26 CONF 1 E = 9.93 ( 0.069) rejected by structure 14 Minimization converged; gradient = 0.499E-01 .LT. 0.500E-01 CONF 1 E = 4.55 ( 0.050) rejected by structure 37 CONF 1 E = 10.38 ( 0.147) rejected by structure 74 CONF 1 E = -13.01 ( 0.080) rejected by structure 13 CONF 1 E = 14.29 ( 0.428) rejected by structure 29 CONF 1 E = 2.97 ( 0.075) rejected by structure 15 Minimization converged; gradient = 0.359E-01 .LT. 0.500E-01 CONF 1 E = -2.64 ( 0.036) rejected by structure 5 Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01 CONF 1 E = -4.84 ( 0.048) rejected by structure 23 CONF 1 E = 6.93 ( 0.189) rejected by structure 24 Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01 CONF 1 E = -15.16 ( 0.044) rejected by structure 3 CONF 1 E = 19.66 ( 0.254) rejected by structure 39 Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01 CONF 1 E = 25.29 ( 0.037) rejected by structure 49 CONF 1 E = 9.93 ( 0.179) rejected by structure 14 CONF 1 E = 4.59 ( 0.430) rejected by structure 37 Minimization converged; gradient = 0.399E-01 .LT. 0.500E-01 CONF 1 E = 25.26 ( 0.040) rejected by starting geometry Minimization converged; gradient = 0.357E-01 .LT. 0.500E-01 CONF 1 E = 25.30 ( 0.036) rejected by starting geometry CONF 1 E = 4.89 ( 0.686) rejected by structure 33 Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01 CONF 1 E = 7.64 ( 0.044) rejected by structure 52 CONF 1 E = -13.01 ( 0.106) rejected by structure 13 CONF 1 E = -12.98 ( 0.060) rejected by structure 13 Minimization converged; gradient = 0.321E-01 .LT. 0.500E-01 CONF 1 E = -5.32 ( 0.032) rejected by structure 19 Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = 1.66 ( 0.046) replaces structure 9 CONF 1 E = -22.50 ( 1.473) rejected by structure 21 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = -5.31 ( 0.046) rejected by structure 19 Minimization converged; gradient = 0.464E-01 .LT. 0.500E-01 CONF 1 E = -4.95 ( 0.046) rejected by structure 1 CONF 1 E = 32.01 ( 0.311) rejected by energy Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = 3.13 ( 0.048) rejected by structure 12 CONF 1 E = -4.41 ( 0.128) replaces structure 65 76 conformations stored BatchMin normal termination Total number of structures processed = 1000 Conformation 1 ( -23.17 kJ/mol) was found 29 times Conformation 2 ( -23.09 kJ/mol) was found 13 times Conformation 3 ( -22.22 kJ/mol) was found 3 times Conformation 4 ( -15.18 kJ/mol) was found 42 times Conformation 5 ( -13.03 kJ/mol) was found 26 times Conformation 6 ( -12.16 kJ/mol) was found 23 times Conformation 7 ( -11.56 kJ/mol) was found 20 times Conformation 8 ( -9.842 kJ/mol) was found 3 times Conformation 9 ( -9.092 kJ/mol) was found 33 times Conformation 10 ( -8.535 kJ/mol) was found 21 times Conformation 11 ( -8.444 kJ/mol) was found 10 times Conformation 12 ( -7.365 kJ/mol) was found 5 times Conformation 13 ( -5.334 kJ/mol) was found 24 times Conformation 14 ( -5.126 kJ/mol) was found 2 times Conformation 15 ( -4.972 kJ/mol) was found 19 times Conformation 16 ( -4.848 kJ/mol) was found 41 times Conformation 17 ( -4.408 kJ/mol) was found 4 times Conformation 18 ( -3.270 kJ/mol) was found 18 times Conformation 19 ( -2.652 kJ/mol) was found 29 times Conformation 20 ( -1.591 kJ/mol) was found 7 times Conformation 21 ( -1.580 kJ/mol) was found 1 times Conformation 22 ( -0.7487 kJ/mol) was found 2 times Conformation 23 ( 1.664 kJ/mol) was found 12 times Conformation 24 ( 1.896 kJ/mol) was found 23 times Conformation 25 ( 2.916 kJ/mol) was found 1 times Conformation 26 ( 2.932 kJ/mol) was found 34 times Conformation 27 ( 3.130 kJ/mol) was found 18 times Conformation 28 ( 4.463 kJ/mol) was found 33 times Conformation 29 ( 4.585 kJ/mol) was found 4 times Conformation 30 ( 4.791 kJ/mol) was found 2 times Conformation 31 ( 4.792 kJ/mol) was found 18 times Conformation 32 ( 5.250 kJ/mol) was found 1 times Conformation 33 ( 5.289 kJ/mol) was found 9 times Conformation 34 ( 5.315 kJ/mol) was found 1 times Conformation 35 ( 5.610 kJ/mol) was found 1 times Conformation 36 ( 6.438 kJ/mol) was found 40 times Conformation 37 ( 6.484 kJ/mol) was found 1 times Conformation 38 ( 6.647 kJ/mol) was found 5 times Conformation 39 ( 6.658 kJ/mol) was found 10 times Conformation 40 ( 6.713 kJ/mol) was found 4 times Conformation 41 ( 6.930 kJ/mol) was found 13 times Conformation 42 ( 6.989 kJ/mol) was found 17 times Conformation 43 ( 7.063 kJ/mol) was found 2 times Conformation 44 ( 7.608 kJ/mol) was found 7 times Conformation 45 ( 9.927 kJ/mol) was found 17 times Conformation 46 ( 9.928 kJ/mol) was found 21 times Conformation 47 ( 10.02 kJ/mol) was found 11 times Conformation 48 ( 10.26 kJ/mol) was found 7 times Conformation 49 ( 10.37 kJ/mol) was found 4 times Conformation 50 ( 10.42 kJ/mol) was found 1 times Conformation 51 ( 11.64 kJ/mol) was found 2 times Conformation 52 ( 12.26 kJ/mol) was found 21 times Conformation 53 ( 13.42 kJ/mol) was found 2 times Conformation 54 ( 14.25 kJ/mol) was found 29 times Conformation 55 ( 14.43 kJ/mol) was found 1 times Conformation 56 ( 14.52 kJ/mol) was found 3 times Conformation 57 ( 16.16 kJ/mol) was found 13 times Conformation 58 ( 16.39 kJ/mol) was found 18 times Conformation 59 ( 17.31 kJ/mol) was found 31 times Conformation 60 ( 17.55 kJ/mol) was found 11 times Conformation 61 ( 17.55 kJ/mol) was found 4 times Conformation 62 ( 17.55 kJ/mol) was found 5 times Conformation 63 ( 17.57 kJ/mol) was found 1 times Conformation 64 ( 18.38 kJ/mol) was found 3 times Conformation 65 ( 18.74 kJ/mol) was found 1 times Conformation 66 ( 19.14 kJ/mol) was found 3 times Conformation 67 ( 19.32 kJ/mol) was found 1 times Conformation 68 ( 19.64 kJ/mol) was found 11 times Conformation 69 ( 19.68 kJ/mol) was found 5 times Conformation 70 ( 20.38 kJ/mol) was found 1 times Conformation 71 ( 20.88 kJ/mol) was found 8 times Conformation 72 ( 22.35 kJ/mol) was found 1 times Conformation 73 ( 25.28 kJ/mol) was found 7 times Conformation 74 ( 25.29 kJ/mol) was found 14 times Conformation 75 ( 25.95 kJ/mol) was found 1 times Conformation 76 ( 26.02 kJ/mol) was found 5 times