BatchMin V4.0 5K750 Starting Time 6-May-94 15:58:47
Input filename: /tmp_mnt/usr/people/rpm1000/cislactam_amber_vacuo_mc.dat
Output filename: /tmp_mnt/usr/people/rpm1000/cislactam_amber_vacuo_mc.out
Force field: /usr/local/mmod4.0/run/mmdat/amber.fld
Read 33 atoms. Structure name, if any, appears on next line:
Minimization converged; gradient = 0.426E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.043) is unique and stored as structure 1
CONF 1 E = 17.03 ( 2.876) rejected by energy
CONF 1 E = -36.73 ( 0.089) rejected by structure 1
CONF 1 E = 2.64 ( 0.121) is unique and stored as structure 2
CONF 1 E = 2.61 ( 0.077) rejected by starting geometry
CONF 1 E = 19.79 ( 0.228) rejected by energy
CONF 1 E = -36.73 ( 0.165) rejected by starting geometry
CONF 1 E = -36.73 ( 0.175) rejected by structure 1
CONF 1 E = -4.37 ( 0.149) is unique and stored as structure 3
CONF 1 E = 20.95 ( 0.117) rejected by energy
CONF 1 E = 19.43 ( 0.187) rejected by energy
Minimization converged; gradient = 0.359E-01 .LT. 0.500E-01
CONF 1 E = -5.29 ( 0.036) is unique and stored as structure 4
CONF 1 E = -2.04 ( 0.164) is unique and stored as structure 5
CONF 1 E = 18.58 ( 0.419) rejected by energy
Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01
CONF 1 E = -5.29 ( 0.046) rejected by starting geometry
CONF 1 E = 19.42 ( 0.092) rejected by energy
Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01
CONF 1 E = 40.02 ( 0.048) rejected by energy
CONF 1 E = 20.87 ( 0.107) rejected by energy
CONF 1 E = 39.34 ( 0.673) rejected by energy
CONF 1 E = -20.65 ( 0.239) is unique and stored as structure 6
CONF 1 E = -4.36 ( 0.127) rejected by structure 3
CONF 1 E = 38.32 ( 0.160) rejected by energy
CONF 1 E = -5.28 ( 0.139) rejected by structure 4
CONF 1 E = 26.17 ( 0.346) rejected by energy
CONF 1 E = -1.99 ( 0.157) rejected by starting geometry
Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01
CONF 1 E = 26.48 ( 0.046) rejected by energy
CONF 1 E = -21.60 ( 1.761) is unique and stored as structure 7
CONF 1 E = 18.65 ( 0.577) rejected by energy
CONF 1 E = -36.73 ( 0.093) rejected by structure 1
CONF 1 E = -36.63 ( 0.503) rejected by structure 1
CONF 1 E = 26.48 ( 0.065) rejected by energy
Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.042) replaces structure 1
CONF 1 E = -35.77 ( 2.117) rejected by structure 1
CONF 1 E = -20.66 ( 0.061) replaces structure 6
CONF 1 E = 4.45 ( 0.172) is unique and stored as structure 8
Minimization converged; gradient = 0.376E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.038) is unique and stored as structure 9
CONF 1 E = 9.82 ( 0.280) rejected by starting geometry
CONF 1 E = 39.26 ( 0.063) rejected by energy
CONF 1 E = -1.84 ( 1.562) rejected by structure 5
Minimization converged; gradient = 0.300E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.030) replaces structure 9
CONF 1 E = 4.44 ( 0.059) replaces structure 8
Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01
CONF 1 E = 36.78 ( 0.049) rejected by energy
CONF 1 E = 9.93 ( 1.327) rejected by starting geometry
CONF 1 E = -2.00 ( 0.224) rejected by starting geometry
CONF 1 E = -36.50 ( 1.151) rejected by structure 1
Minimization converged; gradient = 0.331E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.033) replaces structure 9
CONF 1 E = -20.64 ( 0.345) rejected by structure 6
CONF 1 E = 18.57 ( 0.053) rejected by energy
Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.047) rejected by structure 1
CONF 1 E = -4.34 ( 0.406) rejected by structure 3
CONF 1 E = -20.66 ( 0.117) rejected by structure 6
CONF 1 E = -4.37 ( 0.072) rejected by starting geometry
CONF 1 E = -2.03 ( 0.107) rejected by starting geometry
CONF 1 E = 2.61 ( 0.097) rejected by starting geometry
Minimization converged; gradient = 0.454E-01 .LT. 0.500E-01
CONF 1 E = 36.81 ( 0.045) rejected by energy
CONF 1 E = 4.51 ( 0.886) rejected by structure 8
CONF 1 E = 8.73 ( 0.280) is unique and stored as structure 10
CONF 1 E = 8.71 ( 0.094) rejected by starting geometry
CONF 1 E = -36.72 ( 0.387) rejected by structure 1
Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.046) rejected by starting geometry
CONF 1 E = 34.49 ( 0.194) rejected by energy
CONF 1 E = 19.51 ( 0.082) rejected by energy
CONF 1 E = -36.62 ( 0.304) rejected by structure 1
Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01
CONF 1 E = 27.21 ( 0.042) rejected by energy
CONF 1 E = -2.05 ( 0.062) replaces structure 5
CONF 1 E = -20.66 ( 0.180) rejected by structure 6
CONF 1 E = 217.82 ( 0.125) rejected by distorted sp3 atom
CONF 1 E = -36.70 ( 0.323) rejected by structure 1
CONF 1 E = 39.29 ( 0.131) rejected by energy
Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01
CONF 1 E = 4.44 ( 0.045) rejected by starting geometry
CONF 1 E = -36.71 ( 0.266) rejected by structure 1
CONF 1 E = 6.72 ( 0.124) is unique and stored as structure 11
CONF 1 E = -20.61 ( 0.401) rejected by structure 6
CONF 1 E = 6.69 ( 0.073) rejected by starting geometry
Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01
CONF 1 E = 20.86 ( 0.045) rejected by energy
CONF 1 E = 250.60 ( 0.085) rejected by distorted sp3 atom
CONF 1 E = 6.69 ( 0.065) rejected by starting geometry
Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01
CONF 1 E = 20.85 ( 0.046) rejected by energy
Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01
CONF 1 E = -2.05 ( 0.048) replaces structure 5
CONF 1 E = -36.72 ( 0.207) rejected by starting geometry
Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.047) rejected by structure 1
CONF 1 E = -36.68 ( 0.857) rejected by structure 1
CONF 1 E = -20.65 ( 0.196) rejected by structure 6
Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01
CONF 1 E = 51.88 ( 0.037) rejected by energy
CONF 1 E = 6.73 ( 0.466) rejected by structure 11
CONF 1 E = 2.62 ( 0.179) rejected by starting geometry
Minimization converged; gradient = 0.386E-01 .LT. 0.500E-01
CONF 1 E = 36.78 ( 0.039) rejected by energy
CONF 1 E = -20.66 ( 0.076) rejected by structure 6
CONF 1 E = 2.65 ( 0.372) is unique and stored as structure 12
CONF 1 E = 20.14 ( 0.138) rejected by energy
CONF 1 E = 2.61 ( 0.165) rejected by starting geometry
CONF 1 E = -23.97 ( 6.098) is unique and stored as structure 13
CONF 1 E = -36.69 ( 0.324) rejected by structure 1
CONF 1 E = -36.73 ( 0.076) rejected by structure 1
CONF 1 E = -36.59 ( 0.483) rejected by structure 1
CONF 1 E = 4.95 ( 0.626) is unique and stored as structure 14
Minimization converged; gradient = 0.494E-01 .LT. 0.500E-01
CONF 1 E = 20.86 ( 0.049) rejected by energy
Minimization converged; gradient = 0.373E-01 .LT. 0.500E-01
CONF 1 E = 21.01 ( 0.037) rejected by energy
CONF 1 E = 26.64 ( 0.323) rejected by energy
Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01
CONF 1 E = 2.60 ( 0.045) rejected by starting geometry
CONF 1 E = -2.04 ( 0.093) rejected by structure 5
CONF 1 E = -2.00 ( 0.165) rejected by structure 5
Minimization converged; gradient = 0.335E-01 .LT. 0.500E-01
CONF 1 E = -5.29 ( 0.034) replaces structure 4
Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01
CONF 1 E = -2.05 ( 0.048) replaces structure 5
CONF 1 E = -36.26 ( 0.775) rejected by structure 1
CONF 1 E = 39.27 ( 0.229) rejected by energy
CONF 1 E = 20.86 ( 0.137) rejected by energy
Minimization converged; gradient = 0.410E-01 .LT. 0.500E-01
CONF 1 E = 18.57 ( 0.041) rejected by energy
Minimization converged; gradient = 0.460E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.046) rejected by structure 1
CONF 1 E = 2.63 ( 0.232) replaces structure 12
Minimization converged; gradient = 0.479E-01 .LT. 0.500E-01
CONF 1 E = 27.21 ( 0.048) rejected by energy
CONF 1 E = -20.66 ( 0.144) rejected by structure 6
CONF 1 E = -20.63 ( 0.650) rejected by structure 6
Minimization converged; gradient = 0.455E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.045) rejected by starting geometry
CONF 1 E = 2.61 ( 0.072) replaces structure 2
CONF 1 E = -36.70 ( 0.509) rejected by structure 1
CONF 1 E = 19.51 ( 0.167) rejected by energy
CONF 1 E = 17.22 ( 2.009) rejected by energy
CONF 1 E = -5.85 ( 0.240) is unique and stored as structure 15
CONF 1 E = 20.85 ( 0.100) rejected by energy
CONF 1 E = -20.66 ( 0.124) rejected by structure 6
CONF 1 E = -4.35 ( 0.283) rejected by structure 3
Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01
CONF 1 E = -5.86 ( 0.046) rejected by starting geometry
CONF 1 E = -20.66 ( 0.068) rejected by structure 6
CONF 1 E = -20.62 ( 0.274) rejected by structure 6
Minimization converged; gradient = 0.322E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.032) replaces structure 6
Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01
CONF 1 E = 6.69 ( 0.042) replaces structure 11
CONF 1 E = 40.11 ( 0.445) rejected by energy
CONF 1 E = -5.85 ( 0.188) replaces structure 15
CONF 1 E = 4.94 ( 0.192) replaces structure 14
CONF 1 E = -36.73 ( 0.147) rejected by structure 1
CONF 1 E = -36.70 ( 0.372) rejected by structure 1
Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01
CONF 1 E = 4.43 ( 0.047) rejected by starting geometry
Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01
CONF 1 E = -2.05 ( 0.041) replaces structure 5
CONF 1 E = -2.03 ( 0.164) rejected by structure 5
Minimization converged; gradient = 0.377E-01 .LT. 0.500E-01
CONF 1 E = 39.26 ( 0.038) rejected by energy
CONF 1 E = 27.26 ( 0.466) rejected by energy
CONF 1 E = 2.63 ( 0.154) rejected by structure 2
CONF 1 E = -36.73 ( 0.104) rejected by structure 1
CONF 1 E = 8.72 ( 0.185) replaces structure 10
CONF 1 E = 19.08 ( 1.715) rejected by energy
CONF 1 E = -4.34 ( 0.191) rejected by structure 3
CONF 1 E = -20.65 ( 0.194) rejected by structure 6
CONF 1 E = 17.10 ( 0.243) rejected by energy
CONF 1 E = 7.43 ( 2.920) is unique and stored as structure 16
CONF 1 E = 4.47 ( 0.468) rejected by structure 8
Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.046) rejected by structure 9
Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01
CONF 1 E = 26.27 ( 0.044) rejected by energy
CONF 1 E = 36.66 ( 0.162) rejected by energy
CONF 1 E = 4.45 ( 0.422) rejected by structure 8
Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.041) rejected by structure 9
CONF 1 E = 4.57 ( 0.274) rejected by structure 8
Minimization converged; gradient = 0.454E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.045) replaces structure 10
Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.045) rejected by structure 9
Minimization converged; gradient = 0.402E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.040) rejected by structure 1
Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01
CONF 1 E = 26.48 ( 0.047) rejected by energy
Minimization converged; gradient = 0.330E-01 .LT. 0.500E-01
CONF 1 E = 27.21 ( 0.033) rejected by energy
Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01
CONF 1 E = 6.69 ( 0.046) replaces structure 11
Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01
CONF 1 E = 6.69 ( 0.044) rejected by starting geometry
CONF 1 E = 36.78 ( 0.084) rejected by energy
Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01
CONF 1 E = 2.60 ( 0.047) replaces structure 12
CONF 1 E = 40.08 ( 0.348) rejected by energy
CONF 1 E = -36.72 ( 0.343) rejected by starting geometry
CONF 1 E = -20.66 ( 0.253) rejected by structure 6
CONF 1 E = -32.93 ( 4.162) is unique and stored as structure 17
CONF 1 E = 2.74 ( 1.651) rejected by structure 2
CONF 1 E = -36.72 ( 0.142) rejected by structure 1
CONF 1 E = 28.28 ( 0.315) rejected by energy
Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.048) replaces structure 1
CONF 1 E = 26.16 ( 0.331) rejected by energy
CONF 1 E = -36.73 ( 0.104) rejected by structure 1
CONF 1 E = -36.67 ( 0.319) rejected by structure 1
Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01
CONF 1 E = 2.61 ( 0.042) replaces structure 2
CONF 1 E = -29.82 ( 7.484) is unique and stored as structure 18
CONF 1 E = 18.57 ( 0.117) rejected by energy
CONF 1 E = -36.73 ( 0.190) rejected by structure 1
CONF 1 E = 2.64 ( 0.330) rejected by structure 2
CONF 1 E = -36.73 ( 0.095) rejected by structure 1
CONF 1 E = -20.65 ( 0.189) rejected by structure 6
CONF 1 E = -35.22 ( 3.014) is unique and stored as structure 19
Minimization converged; gradient = 0.336E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.034) rejected by structure 1
CONF 1 E = -36.73 ( 0.102) rejected by structure 1
CONF 1 E = -36.73 ( 0.108) rejected by structure 1
CONF 1 E = -23.23 ( 3.323) is unique and stored as structure 20
CONF 1 E = -36.36 ( 0.474) rejected by structure 1
CONF 1 E = -33.15 ( 3.413) replaces structure 17
CONF 1 E = -36.72 ( 0.137) rejected by structure 1
CONF 1 E = 19.79 ( 0.358) rejected by energy
CONF 1 E = 4.66 ( 0.830) rejected by structure 8
CONF 1 E = 2.61 ( 0.078) replaces structure 2
CONF 1 E = 16.42 ( 2.002) rejected by energy
Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.047) rejected by structure 1
CONF 1 E = -36.73 ( 0.217) rejected by structure 1
Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01
CONF 1 E = 19.42 ( 0.047) rejected by energy
CONF 1 E = -36.73 ( 0.067) rejected by structure 1
CONF 1 E = -36.72 ( 0.175) rejected by structure 1
CONF 1 E = -28.36 ( 6.047) rejected by starting geometry
Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01
CONF 1 E = 26.48 ( 0.045) rejected by energy
CONF 1 E = -25.95 ( 5.735) replaces structure 13
CONF 1 E = -36.72 ( 0.237) rejected by structure 1
CONF 1 E = 51.88 ( 0.080) rejected by energy
CONF 1 E = 17.11 ( 0.316) rejected by energy
CONF 1 E = -36.73 ( 0.068) rejected by structure 1
Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.047) rejected by structure 1
CONF 1 E = -36.70 ( 0.413) rejected by structure 1
CONF 1 E = -23.67 ( 3.753) rejected by structure 13
Minimization converged; gradient = 0.496E-01 .LT. 0.500E-01
CONF 1 E = 20.85 ( 0.050) rejected by energy
CONF 1 E = -20.57 ( 3.456) is unique and stored as structure 21
CONF 1 E = -36.42 ( 1.039) rejected by structure 1
CONF 1 E = -36.42 ( 1.498) rejected by structure 1
Minimization converged; gradient = 0.402E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.040) rejected by structure 1
Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.048) rejected by structure 1
CONF 1 E = 2.62 ( 0.204) rejected by structure 2
CONF 1 E = -36.16 ( 0.532) rejected by structure 1
CONF 1 E = -36.65 ( 0.368) rejected by structure 1
CONF 1 E = -36.73 ( 0.119) rejected by structure 1
CONF 1 E = -31.98 ( 6.878) rejected by structure 17
CONF 1 E = -36.66 ( 0.857) rejected by structure 1
CONF 1 E = 27.35 ( 0.442) rejected by energy
Minimization converged; gradient = 0.254E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.025) rejected by starting geometry
CONF 1 E = -36.54 ( 0.667) rejected by structure 1
CONF 1 E = -20.65 ( 0.293) rejected by structure 6
CONF 1 E = -20.65 ( 0.319) rejected by structure 6
CONF 1 E = -4.37 ( 0.092) rejected by starting geometry
CONF 1 E = 18.57 ( 0.092) rejected by energy
CONF 1 E = -21.88 ( 1.728) replaces structure 7
CONF 1 E = -36.72 ( 0.374) rejected by structure 1
Minimization converged; gradient = 0.410E-01 .LT. 0.500E-01
CONF 1 E = 36.78 ( 0.041) rejected by energy
CONF 1 E = 20.86 ( 0.059) rejected by energy
CONF 1 E = 28.24 ( 0.537) rejected by energy
Minimization converged; gradient = 0.500E-01 .LT. 0.500E-01
CONF 1 E = 26.27 ( 0.050) rejected by energy
CONF 1 E = -36.66 ( 0.327) rejected by structure 1
CONF 1 E = 9.82 ( 0.139) rejected by starting geometry
CONF 1 E = -36.73 ( 0.152) rejected by starting geometry
CONF 1 E = 2.64 ( 0.332) rejected by structure 12
CONF 1 E = 9.82 ( 0.329) rejected by structure 9
CONF 1 E = -36.72 ( 0.158) rejected by structure 1
CONF 1 E = -36.73 ( 0.086) rejected by structure 1
CONF 1 E = 46.95 ( 1.691) rejected by energy
CONF 1 E = -36.49 ( 0.665) rejected by structure 1
CONF 1 E = -20.65 ( 0.148) rejected by starting geometry
Minimization converged; gradient = 0.265E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.027) rejected by structure 9
CONF 1 E = -20.66 ( 0.136) rejected by structure 6
Minimization converged; gradient = 0.259E-01 .LT. 0.500E-01
CONF 1 E = -4.37 ( 0.026) replaces structure 3
CONF 1 E = -4.35 ( 0.166) rejected by starting geometry
CONF 1 E = 19.43 ( 0.190) rejected by energy
Minimization converged; gradient = 0.387E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.039) replaces structure 10
CONF 1 E = 2.65 ( 0.152) rejected by starting geometry
Minimization converged; gradient = 0.476E-01 .LT. 0.500E-01
CONF 1 E = 43.17 ( 0.048) rejected by energy
CONF 1 E = -5.27 ( 0.170) rejected by structure 4
CONF 1 E = 18.72 ( 0.799) rejected by energy
CONF 1 E = 6.79 ( 0.279) rejected by structure 11
Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01
CONF 1 E = 20.14 ( 0.042) rejected by energy
Minimization converged; gradient = 0.389E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.039) rejected by starting geometry
CONF 1 E = -36.40 ( 0.163) rejected by starting geometry
CONF 1 E = 18.58 ( 0.190) rejected by energy
CONF 1 E = 16.75 ( 1.460) rejected by energy
CONF 1 E = -36.73 ( 0.057) rejected by structure 1
CONF 1 E = 2.61 ( 0.062) rejected by structure 2
CONF 1 E = 2.61 ( 0.333) rejected by structure 2
CONF 1 E = -36.73 ( 0.073) rejected by structure 1
CONF 1 E = -36.70 ( 0.287) rejected by structure 1
CONF 1 E = -23.76 ( 4.046) rejected by structure 13
CONF 1 E = -2.03 ( 0.175) rejected by structure 5
CONF 1 E = -20.63 ( 0.171) rejected by structure 6
CONF 1 E = 2.65 ( 0.309) rejected by structure 2
CONF 1 E = 18.69 ( 0.339) rejected by energy
Minimization converged; gradient = 0.432E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.043) replaces structure 10
CONF 1 E = 5.58 ( 4.372) is unique and stored as structure 22
CONF 1 E = -2.03 ( 0.149) rejected by structure 5
CONF 1 E = 2.70 ( 0.388) rejected by structure 2
CONF 1 E = 2.61 ( 0.177) rejected by structure 2
CONF 1 E = -36.71 ( 0.308) rejected by structure 1
CONF 1 E = 2.60 ( 0.104) rejected by structure 12
CONF 1 E = 3.00 ( 1.523) rejected by structure 2
Minimization converged; gradient = 0.323E-01 .LT. 0.500E-01
CONF 1 E = 2.61 ( 0.032) replaces structure 2
CONF 1 E = 19.52 ( 0.083) rejected by energy
CONF 1 E = 8.73 ( 0.146) rejected by structure 10
CONF 1 E = -36.71 ( 0.364) rejected by structure 1
CONF 1 E = -21.21 ( 2.268) replaces structure 21
CONF 1 E = -36.73 ( 0.115) rejected by structure 1
CONF 1 E = -20.65 ( 0.151) rejected by structure 6
CONF 1 E = 2.62 ( 0.258) rejected by structure 2
CONF 1 E = -36.72 ( 0.158) rejected by structure 1
CONF 1 E = -5.23 ( 0.475) rejected by structure 4
CONF 1 E = 4.44 ( 0.104) rejected by structure 8
CONF 1 E = 39.26 ( 0.117) rejected by energy
CONF 1 E = -20.64 ( 0.338) rejected by structure 6
CONF 1 E = -36.71 ( 0.302) rejected by starting geometry
CONF 1 E = -28.97 ( 7.114) rejected by structure 18
CONF 1 E = 17.13 ( 0.304) rejected by energy
Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01
CONF 1 E = 40.02 ( 0.046) rejected by energy
CONF 1 E = -36.71 ( 0.201) rejected by structure 1
CONF 1 E = 2.63 ( 0.121) rejected by structure 2
CONF 1 E = -36.66 ( 0.755) rejected by structure 1
CONF 1 E = 2.61 ( 0.072) rejected by structure 2
CONF 1 E = -20.51 ( 0.926) rejected by starting geometry
CONF 1 E = -20.66 ( 0.143) rejected by structure 6
CONF 1 E = -5.28 ( 0.191) rejected by starting geometry
Minimization converged; gradient = 0.280E-01 .LT. 0.500E-01
CONF 1 E = 4.43 ( 0.028) replaces structure 8
CONF 1 E = 34.52 ( 0.116) rejected by energy
CONF 1 E = 2.61 ( 0.136) rejected by starting geometry
CONF 1 E = 2.96 ( 1.333) rejected by starting geometry
CONF 1 E = 9.81 ( 0.070) rejected by structure 9
CONF 1 E = 23.80 ( 2.297) rejected by energy
CONF 1 E = 2.75 ( 0.857) rejected by structure 2
CONF 1 E = -2.03 ( 0.390) rejected by structure 5
CONF 1 E = 20.90 ( 0.318) rejected by energy
CONF 1 E = 20.14 ( 0.104) rejected by energy
CONF 1 E = 36.67 ( 0.308) rejected by energy
CONF 1 E = 39.26 ( 0.375) rejected by energy
CONF 1 E = -36.73 ( 0.170) rejected by structure 1
CONF 1 E = -20.60 ( 0.464) rejected by structure 6
CONF 1 E = 20.16 ( 0.460) rejected by energy
CONF 1 E = -36.73 ( 0.129) rejected by structure 1
CONF 1 E = 2.63 ( 0.222) rejected by structure 2
CONF 1 E = -36.05 ( 1.466) rejected by structure 1
CONF 1 E = 2.75 ( 0.931) rejected by structure 2
CONF 1 E = 17.12 ( 0.331) rejected by energy
CONF 1 E = -4.37 ( 0.095) rejected by structure 3
CONF 1 E = 26.16 ( 0.231) rejected by energy
CONF 1 E = 2.61 ( 0.113) rejected by structure 2
CONF 1 E = -2.03 ( 0.212) rejected by starting geometry
CONF 1 E = 20.14 ( 0.103) rejected by energy
Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01
CONF 1 E = 2.61 ( 0.049) rejected by starting geometry
Minimization converged; gradient = 0.498E-01 .LT. 0.500E-01
CONF 1 E = 4.44 ( 0.050) rejected by starting geometry
CONF 1 E = 18.58 ( 0.174) rejected by energy
CONF 1 E = 2.84 ( 1.229) rejected by structure 2
CONF 1 E = 40.37 ( 0.072) rejected by energy
CONF 1 E = 18.57 ( 0.164) rejected by energy
CONF 1 E = 2.62 ( 0.221) rejected by structure 12
Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01
CONF 1 E = 25.80 ( 0.047) rejected by energy
CONF 1 E = 2.60 ( 0.089) rejected by structure 12
Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.048) replaces structure 1
CONF 1 E = -36.68 ( 0.234) rejected by structure 1
CONF 1 E = 2.61 ( 0.056) rejected by structure 2
CONF 1 E = 3.08 ( 1.068) rejected by structure 2
Minimization converged; gradient = 0.426E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.043) replaces structure 10
CONF 1 E = -36.64 ( 0.575) rejected by structure 1
CONF 1 E = 2.62 ( 0.096) rejected by structure 2
CONF 1 E = -20.64 ( 0.189) rejected by starting geometry
CONF 1 E = -23.16 ( 2.869) replaces structure 7
Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.039) replaces structure 6
Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01
CONF 1 E = -5.29 ( 0.041) rejected by structure 4
Minimization converged; gradient = 0.410E-01 .LT. 0.500E-01
CONF 1 E = 6.69 ( 0.041) rejected by structure 11
CONF 1 E = 39.26 ( 0.077) rejected by energy
Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01
CONF 1 E = 2.61 ( 0.048) rejected by starting geometry
CONF 1 E = 2.61 ( 0.128) rejected by structure 12
Minimization converged; gradient = 0.391E-01 .LT. 0.500E-01
CONF 1 E = 26.15 ( 0.039) rejected by energy
CONF 1 E = 2.66 ( 0.169) rejected by structure 2
CONF 1 E = -36.63 ( 1.399) rejected by structure 1
Minimization converged; gradient = 0.357E-01 .LT. 0.500E-01
CONF 1 E = 26.26 ( 0.036) rejected by energy
Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.047) rejected by starting geometry
CONF 1 E = 2.60 ( 0.051) replaces structure 12
CONF 1 E = -36.73 ( 0.117) rejected by starting geometry
CONF 1 E = -36.26 ( 1.324) rejected by starting geometry
CONF 1 E = -36.73 ( 0.060) rejected by structure 1
CONF 1 E = -36.72 ( 0.182) rejected by structure 1
CONF 1 E = -20.65 ( 0.353) rejected by structure 6
CONF 1 E = -36.68 ( 0.276) rejected by structure 1
CONF 1 E = -36.73 ( 0.088) rejected by structure 1
CONF 1 E = 6.92 ( 0.569) rejected by structure 11
CONF 1 E = -20.64 ( 0.257) rejected by starting geometry
Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.047) replaces structure 6
Minimization converged; gradient = 0.496E-01 .LT. 0.500E-01
CONF 1 E = 40.02 ( 0.050) rejected by energy
CONF 1 E = 17.18 ( 0.304) rejected by energy
CONF 1 E = -1.83 ( 0.222) rejected by starting geometry
CONF 1 E = -4.30 ( 0.612) rejected by structure 3
CONF 1 E = 26.49 ( 0.140) rejected by energy
CONF 1 E = 4.45 ( 0.287) rejected by starting geometry
Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01
CONF 1 E = 18.56 ( 0.045) rejected by energy
CONF 1 E = 29.15 ( 0.078) rejected by energy
CONF 1 E = -2.03 ( 0.188) rejected by structure 5
CONF 1 E = 4.53 ( 0.866) rejected by structure 8
CONF 1 E = -36.73 ( 0.136) rejected by structure 1
Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.045) rejected by starting geometry
Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.048) rejected by starting geometry
CONF 1 E = 19.43 ( 0.140) rejected by energy
Minimization converged; gradient = 0.439E-01 .LT. 0.500E-01
CONF 1 E = 33.94 ( 0.044) rejected by energy
CONF 1 E = -2.03 ( 0.253) rejected by structure 5
CONF 1 E = 2.61 ( 0.072) rejected by structure 2
Minimization converged; gradient = 0.305E-01 .LT. 0.500E-01
CONF 1 E = 2.61 ( 0.031) rejected by structure 2
CONF 1 E = -36.70 ( 0.506) rejected by structure 1
CONF 1 E = -36.73 ( 0.109) rejected by structure 1
CONF 1 E = 40.37 ( 0.142) rejected by energy
CONF 1 E = 17.42 ( 0.565) rejected by energy
CONF 1 E = -5.29 ( 0.101) rejected by starting geometry
Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01
CONF 1 E = -4.37 ( 0.042) rejected by starting geometry
CONF 1 E = 25.72 ( 0.097) rejected by energy
CONF 1 E = 19.93 ( 0.313) rejected by energy
CONF 1 E = -20.65 ( 0.121) rejected by structure 6
Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01
CONF 1 E = 4.44 ( 0.050) rejected by starting geometry
CONF 1 E = -2.04 ( 0.100) rejected by structure 5
CONF 1 E = -22.17 ( 2.527) rejected by structure 7
CONF 1 E = 4.46 ( 0.397) rejected by structure 8
CONF 1 E = -20.65 ( 0.281) rejected by structure 6
Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01
CONF 1 E = 2.60 ( 0.045) rejected by structure 12
CONF 1 E = 5.56 ( 1.852) rejected by structure 8
CONF 1 E = 34.50 ( 0.448) rejected by energy
CONF 1 E = 25.57 ( 1.579) rejected by energy
Minimization converged; gradient = 0.343E-01 .LT. 0.500E-01
CONF 1 E = 19.51 ( 0.034) rejected by energy
CONF 1 E = 2.67 ( 0.437) rejected by structure 2
CONF 1 E = -36.73 ( 0.089) rejected by structure 1
CONF 1 E = -36.68 ( 0.428) rejected by structure 1
CONF 1 E = -36.73 ( 0.054) rejected by structure 1
CONF 1 E = -36.73 ( 0.142) rejected by structure 1
Minimization converged; gradient = 0.436E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.044) rejected by structure 9
CONF 1 E = -20.66 ( 0.127) rejected by structure 6
Minimization converged; gradient = 0.373E-01 .LT. 0.500E-01
CONF 1 E = 36.81 ( 0.037) rejected by energy
CONF 1 E = -5.28 ( 0.169) rejected by structure 4
CONF 1 E = -3.18 ( 4.030) is unique and stored as structure 23
CONF 1 E = -2.02 ( 0.328) rejected by structure 5
CONF 1 E = -20.60 ( 0.527) rejected by structure 6
CONF 1 E = -4.37 ( 0.078) rejected by structure 3
CONF 1 E = -4.37 ( 0.057) rejected by structure 3
CONF 1 E = -2.01 ( 0.318) rejected by structure 5
CONF 1 E = -4.32 ( 0.340) rejected by structure 3
CONF 1 E = 21.58 ( 2.767) rejected by energy
CONF 1 E = -20.66 ( 0.134) rejected by structure 6
CONF 1 E = -5.28 ( 0.200) rejected by structure 4
CONF 1 E = -20.65 ( 0.205) rejected by structure 6
Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01
CONF 1 E = 20.85 ( 0.047) rejected by energy
CONF 1 E = -4.34 ( 0.340) rejected by structure 3
CONF 1 E = 40.38 ( 0.069) rejected by energy
CONF 1 E = 19.55 ( 0.312) rejected by energy
CONF 1 E = 19.77 ( 0.270) rejected by energy
Minimization converged; gradient = 0.296E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.030) replaces structure 6
CONF 1 E = -20.66 ( 0.066) rejected by structure 6
CONF 1 E = -20.06 ( 1.065) rejected by structure 6
Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01
CONF 1 E = -5.86 ( 0.047) replaces structure 15
CONF 1 E = -4.35 ( 0.221) rejected by structure 3
CONF 1 E = 2.68 ( 0.240) rejected by starting geometry
CONF 1 E = -20.65 ( 0.148) rejected by structure 6
CONF 1 E = 19.51 ( 0.082) rejected by energy
CONF 1 E = -36.73 ( 0.106) rejected by structure 1
CONF 1 E = 36.83 ( 0.597) rejected by energy
CONF 1 E = -21.72 ( 1.846) replaces structure 21
CONF 1 E = 2.60 ( 0.146) rejected by structure 12
Minimization converged; gradient = 0.373E-01 .LT. 0.500E-01
CONF 1 E = 4.43 ( 0.037) replaces structure 8
Minimization converged; gradient = 0.410E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.041) rejected by starting geometry
CONF 1 E = 18.57 ( 0.231) rejected by energy
CONF 1 E = -29.85 ( 9.553) rejected by starting geometry
CONF 1 E = 2.61 ( 0.056) rejected by structure 2
CONF 1 E = -36.71 ( 0.127) rejected by structure 1
CONF 1 E = -36.48 ( 2.243) rejected by structure 1
CONF 1 E = -33.79 ( 3.772) replaces structure 17
CONF 1 E = -36.73 ( 0.109) rejected by structure 1
Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.047) rejected by starting geometry
CONF 1 E = 17.09 ( 0.103) rejected by energy
CONF 1 E = 20.86 ( 0.184) rejected by energy
CONF 1 E = -4.36 ( 0.242) rejected by starting geometry
CONF 1 E = -4.37 ( 0.132) rejected by structure 3
CONF 1 E = -2.05 ( 0.104) rejected by starting geometry
Minimization converged; gradient = 0.336E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.034) rejected by structure 9
CONF 1 E = 19.62 ( 1.108) rejected by energy
Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01
CONF 1 E = 4.43 ( 0.047) rejected by starting geometry
Minimization converged; gradient = 0.381E-01 .LT. 0.500E-01
CONF 1 E = 4.93 ( 0.038) rejected by starting geometry
CONF 1 E = -36.47 ( 0.638) rejected by structure 1
CONF 1 E = -4.37 ( 0.065) rejected by structure 3
Minimization converged; gradient = 0.401E-01 .LT. 0.500E-01
CONF 1 E = 4.44 ( 0.040) rejected by structure 8
CONF 1 E = 20.15 ( 0.127) rejected by energy
CONF 1 E = 4.54 ( 0.541) rejected by structure 8
CONF 1 E = -36.71 ( 0.181) rejected by starting geometry
Minimization converged; gradient = 0.455E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.046) rejected by structure 1
CONF 1 E = -32.49 ( 3.745) rejected by starting geometry
CONF 1 E = -36.62 ( 0.419) rejected by structure 1
CONF 1 E = -36.70 ( 0.403) rejected by structure 1
CONF 1 E = 28.24 ( 0.297) rejected by energy
CONF 1 E = -36.73 ( 0.124) rejected by structure 1
CONF 1 E = -36.73 ( 0.062) rejected by structure 1
CONF 1 E = 51.91 ( 0.201) rejected by energy
CONF 1 E = -20.66 ( 0.058) rejected by structure 6
Minimization converged; gradient = 0.353E-01 .LT. 0.500E-01
CONF 1 E = 26.15 ( 0.035) rejected by energy
CONF 1 E = 18.58 ( 0.546) rejected by energy
Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01
CONF 1 E = 26.15 ( 0.039) rejected by energy
CONF 1 E = 4.43 ( 0.058) rejected by structure 8
CONF 1 E = 43.18 ( 0.167) rejected by energy
CONF 1 E = 10.20 ( 0.425) is unique and stored as structure 24
Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01
CONF 1 E = 39.26 ( 0.041) rejected by energy
CONF 1 E = -5.28 ( 0.164) rejected by structure 4
CONF 1 E = -2.04 ( 0.109) rejected by structure 5
CONF 1 E = 4.44 ( 0.077) rejected by structure 8
CONF 1 E = 8.72 ( 0.176) rejected by structure 10
CONF 1 E = 40.03 ( 0.190) rejected by energy
CONF 1 E = 20.31 ( 0.554) rejected by energy
CONF 1 E = 19.51 ( 0.271) rejected by energy
CONF 1 E = 20.39 ( 0.154) rejected by energy
CONF 1 E = -20.63 ( 0.251) rejected by structure 6
Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01
CONF 1 E = 2.62 ( 0.047) rejected by structure 12
CONF 1 E = 39.26 ( 0.096) rejected by energy
CONF 1 E = 39.28 ( 0.203) rejected by energy
CONF 1 E = 2.63 ( 0.246) rejected by structure 12
Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01
CONF 1 E = 39.26 ( 0.046) rejected by energy
Minimization converged; gradient = 0.362E-01 .LT. 0.500E-01
CONF 1 E = 2.60 ( 0.036) rejected by structure 12
CONF 1 E = -20.24 ( 1.053) rejected by structure 6
CONF 1 E = 2.64 ( 0.235) rejected by structure 12
CONF 1 E = 8.78 ( 0.657) rejected by structure 10
CONF 1 E = -36.73 ( 0.126) rejected by structure 1
Minimization converged; gradient = 0.340E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.034) rejected by structure 9
CONF 1 E = -1.99 ( 0.233) rejected by structure 5
CONF 1 E = -1.86 ( 0.181) rejected by structure 5
WARNING: Energy increase at iteration 460
CONF 1 E = 22.05 ( 1.984) rejected by energy
CONF 1 E = 4.44 ( 0.117) rejected by structure 8
CONF 1 E = 20.14 ( 0.170) rejected by energy
Minimization converged; gradient = 0.351E-01 .LT. 0.500E-01
CONF 1 E = 25.80 ( 0.035) rejected by energy
Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01
CONF 1 E = 39.26 ( 0.049) rejected by energy
CONF 1 E = 8.77 ( 0.497) rejected by structure 10
CONF 1 E = -33.66 ( 4.347) rejected by starting geometry
CONF 1 E = -26.23 ( 7.815) replaces structure 13
Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01
CONF 1 E = 27.21 ( 0.045) rejected by energy
CONF 1 E = 2.70 ( 0.496) rejected by structure 2
Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.042) rejected by structure 1
CONF 1 E = 2.64 ( 0.130) rejected by structure 2
CONF 1 E = 2.62 ( 0.224) rejected by structure 12
CONF 1 E = -5.86 ( 0.072) rejected by structure 15
CONF 1 E = -2.03 ( 0.305) rejected by structure 5
CONF 1 E = -4.36 ( 0.179) rejected by structure 3
CONF 1 E = -20.63 ( 0.472) rejected by structure 6
Minimization converged; gradient = 0.440E-01 .LT. 0.500E-01
CONF 1 E = 40.36 ( 0.044) rejected by energy
CONF 1 E = 47.91 ( 0.792) rejected by energy
CONF 1 E = 27.23 ( 0.224) rejected by energy
Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01
CONF 1 E = 4.43 ( 0.045) rejected by structure 8
Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.049) rejected by structure 9
CONF 1 E = -20.49 ( 1.219) rejected by structure 6
CONF 1 E = 4.45 ( 0.298) rejected by structure 8
CONF 1 E = 18.57 ( 0.149) rejected by energy
CONF 1 E = 20.93 ( 0.810) rejected by energy
Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.043) rejected by starting geometry
CONF 1 E = 11.86 ( 3.261) is unique and stored as structure 25
CONF 1 E = 8.67 ( 1.946) rejected by structure 16
CONF 1 E = 52.09 ( 0.084) rejected by energy
Minimization converged; gradient = 0.320E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.032) rejected by structure 9
CONF 1 E = 4.47 ( 0.310) rejected by structure 8
Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.037) rejected by structure 9
CONF 1 E = -4.35 ( 0.289) rejected by structure 3
CONF 1 E = 4.44 ( 0.085) rejected by structure 8
CONF 1 E = -1.97 ( 0.872) rejected by structure 5
Minimization converged; gradient = 0.330E-01 .LT. 0.500E-01
CONF 1 E = 4.43 ( 0.033) replaces structure 8
CONF 1 E = 27.21 ( 0.076) rejected by energy
CONF 1 E = 4.43 ( 0.079) rejected by structure 8
CONF 1 E = 4.43 ( 0.077) rejected by structure 8
CONF 1 E = 4.51 ( 0.433) rejected by structure 8
Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01
CONF 1 E = 26.26 ( 0.042) rejected by energy
Minimization converged; gradient = 0.431E-01 .LT. 0.500E-01
CONF 1 E = 4.43 ( 0.043) rejected by structure 8
Minimization converged; gradient = 0.499E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.050) rejected by structure 9
CONF 1 E = 47.61 ( 0.493) rejected by energy
CONF 1 E = 4.47 ( 0.626) rejected by structure 8
CONF 1 E = 4.64 ( 0.491) rejected by structure 8
CONF 1 E = -20.64 ( 0.278) rejected by structure 6
CONF 1 E = 4.44 ( 0.149) rejected by structure 8
CONF 1 E = 2.60 ( 0.071) rejected by structure 12
CONF 1 E = 4.44 ( 0.085) rejected by structure 8
Minimization converged; gradient = 0.498E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.050) rejected by starting geometry
CONF 1 E = 2.67 ( 0.460) rejected by structure 2
CONF 1 E = -30.68 ( 4.741) rejected by starting geometry
CONF 1 E = -36.72 ( 0.140) rejected by structure 1
Minimization converged; gradient = 0.361E-01 .LT. 0.500E-01
CONF 1 E = 2.61 ( 0.036) replaces structure 2
CONF 1 E = -20.52 ( 0.736) rejected by structure 6
CONF 1 E = -36.29 ( 0.595) rejected by structure 1
Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.049) rejected by structure 9
CONF 1 E = 4.98 ( 0.273) rejected by structure 14
Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01
CONF 1 E = 19.42 ( 0.043) rejected by energy
CONF 1 E = -5.29 ( 0.057) rejected by starting geometry
CONF 1 E = -20.66 ( 0.119) rejected by structure 6
CONF 1 E = -20.36 ( 0.989) rejected by structure 6
CONF 1 E = 4.44 ( 0.221) rejected by structure 8
CONF 1 E = -20.65 ( 0.256) rejected by structure 6
CONF 1 E = 5.03 ( 0.493) rejected by structure 14
CONF 1 E = 20.92 ( 0.908) rejected by energy
CONF 1 E = 4.93 ( 0.100) rejected by starting geometry
CONF 1 E = 2.61 ( 0.139) rejected by structure 2
CONF 1 E = 6.70 ( 0.128) rejected by starting geometry
CONF 1 E = 2.64 ( 0.208) rejected by structure 2
Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.050) rejected by structure 9
Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01
CONF 1 E = 26.26 ( 0.047) rejected by energy
Minimization converged; gradient = 0.359E-01 .LT. 0.500E-01
CONF 1 E = 39.26 ( 0.036) rejected by energy
CONF 1 E = -2.04 ( 0.149) rejected by structure 5
CONF 1 E = 19.80 ( 0.345) rejected by energy
CONF 1 E = -36.63 ( 0.530) rejected by structure 1
CONF 1 E = -36.68 ( 0.329) rejected by structure 1
CONF 1 E = -26.78 ( 7.667) rejected by starting geometry
CONF 1 E = 19.43 ( 0.119) rejected by energy
CONF 1 E = 19.51 ( 0.059) rejected by energy
CONF 1 E = 3.41 ( 1.851) rejected by structure 2
Minimization converged; gradient = 0.413E-01 .LT. 0.500E-01
CONF 1 E = 18.56 ( 0.041) rejected by energy
CONF 1 E = -20.66 ( 0.055) rejected by starting geometry
CONF 1 E = -20.66 ( 0.174) rejected by structure 6
Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01
CONF 1 E = 40.04 ( 0.048) rejected by energy
CONF 1 E = -36.51 ( 0.574) rejected by structure 1
Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01
CONF 1 E = -5.29 ( 0.045) rejected by structure 4
Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01
CONF 1 E = 25.80 ( 0.048) rejected by energy
CONF 1 E = 2.96 ( 0.867) rejected by starting geometry
CONF 1 E = -14.35 ( 5.469) is unique and stored as structure 26
CONF 1 E = -2.05 ( 0.080) rejected by structure 5
CONF 1 E = 2.61 ( 0.197) rejected by structure 12
CONF 1 E = 17.09 ( 0.256) rejected by energy
CONF 1 E = 29.15 ( 0.105) rejected by energy
CONF 1 E = 17.33 ( 0.476) rejected by energy
CONF 1 E = 19.52 ( 0.107) rejected by energy
CONF 1 E = -33.04 ( 8.204) rejected by structure 17
CONF 1 E = -4.32 ( 0.442) rejected by structure 3
CONF 1 E = -20.66 ( 0.122) rejected by structure 6
CONF 1 E = 6.71 ( 0.139) rejected by structure 11
CONF 1 E = -20.66 ( 0.118) rejected by structure 6
Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.049) rejected by structure 6
CONF 1 E = -4.32 ( 0.439) rejected by structure 3
Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.046) rejected by structure 6
CONF 1 E = -20.64 ( 0.196) rejected by structure 6
CONF 1 E = -20.65 ( 0.249) rejected by structure 6
CONF 1 E = -2.04 ( 0.119) rejected by structure 5
CONF 1 E = -20.66 ( 0.107) rejected by structure 6
Minimization converged; gradient = 0.378E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.038) rejected by structure 6
Minimization converged; gradient = 0.426E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.043) rejected by structure 10
Minimization converged; gradient = 0.437E-01 .LT. 0.500E-01
CONF 1 E = 17.09 ( 0.044) rejected by energy
CONF 1 E = 2.62 ( 0.317) rejected by structure 12
CONF 1 E = -20.66 ( 0.143) rejected by structure 6
CONF 1 E = 38.32 ( 0.078) rejected by energy
CONF 1 E = 4.45 ( 0.233) rejected by starting geometry
CONF 1 E = 27.22 ( 0.183) rejected by energy
CONF 1 E = 16.30 ( 2.071) rejected by energy
CONF 1 E = 29.15 ( 0.117) rejected by energy
CONF 1 E = 6.70 ( 0.094) rejected by structure 11
Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01
CONF 1 E = 39.26 ( 0.049) rejected by energy
Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.043) rejected by starting geometry
CONF 1 E = 39.33 ( 0.393) rejected by energy
CONF 1 E = -20.36 ( 1.358) rejected by structure 6
Minimization converged; gradient = 0.325E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.033) rejected by starting geometry
CONF 1 E = -36.68 ( 0.519) rejected by starting geometry
CONF 1 E = -36.72 ( 0.423) rejected by structure 1
CONF 1 E = -36.73 ( 0.122) rejected by structure 1
CONF 1 E = -36.73 ( 0.142) rejected by structure 1
CONF 1 E = -36.73 ( 0.094) rejected by structure 1
CONF 1 E = -36.72 ( 0.124) rejected by structure 1
CONF 1 E = -36.49 ( 1.159) rejected by structure 1
CONF 1 E = -4.36 ( 0.163) rejected by structure 3
Minimization converged; gradient = 0.387E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.039) rejected by structure 6
CONF 1 E = 20.85 ( 0.225) rejected by energy
CONF 1 E = 4.81 ( 0.586) rejected by structure 8
CONF 1 E = 17.09 ( 0.084) rejected by energy
CONF 1 E = 40.39 ( 0.139) rejected by energy
CONF 1 E = 18.58 ( 0.352) rejected by energy
CONF 1 E = 2.61 ( 0.193) rejected by starting geometry
CONF 1 E = -36.67 ( 0.495) rejected by structure 1
Minimization converged; gradient = 0.432E-01 .LT. 0.500E-01
CONF 1 E = 26.26 ( 0.043) rejected by energy
CONF 1 E = 36.82 ( 0.083) rejected by energy
CONF 1 E = -36.72 ( 0.160) rejected by structure 1
CONF 1 E = 20.16 ( 0.881) rejected by energy
CONF 1 E = -4.26 ( 0.410) rejected by structure 3
CONF 1 E = 2.84 ( 1.638) rejected by structure 12
Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01
CONF 1 E = 26.26 ( 0.041) rejected by energy
CONF 1 E = 4.43 ( 0.058) rejected by structure 8
CONF 1 E = 4.44 ( 0.134) rejected by structure 8
CONF 1 E = -36.72 ( 0.273) rejected by starting geometry
Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01
CONF 1 E = 29.15 ( 0.048) rejected by energy
Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01
CONF 1 E = 19.42 ( 0.049) rejected by energy
CONF 1 E = 19.42 ( 1.795) rejected by energy
CONF 1 E = -1.20 ( 2.672) is unique and stored as structure 27
CONF 1 E = -4.36 ( 0.084) rejected by structure 3
CONF 1 E = -4.37 ( 0.099) rejected by structure 3
CONF 1 E = 17.11 ( 0.316) rejected by energy
CONF 1 E = 19.57 ( 0.285) rejected by energy
CONF 1 E = -20.63 ( 0.392) rejected by structure 6
CONF 1 E = 17.11 ( 0.159) rejected by energy
CONF 1 E = -4.37 ( 0.057) rejected by structure 3
CONF 1 E = 20.92 ( 0.061) rejected by energy
CONF 1 E = 10.01 ( 0.700) rejected by structure 9
CONF 1 E = 20.95 ( 0.169) rejected by energy
CONF 1 E = 4.51 ( 0.624) rejected by structure 8
CONF 1 E = 29.18 ( 0.251) rejected by energy
CONF 1 E = -20.66 ( 0.095) rejected by structure 6
CONF 1 E = -4.37 ( 0.067) rejected by structure 3
CONF 1 E = -20.63 ( 0.239) rejected by structure 6
CONF 1 E = 2.60 ( 0.080) rejected by structure 12
CONF 1 E = -5.86 ( 0.058) rejected by structure 15
CONF 1 E = 40.37 ( 0.105) rejected by energy
CONF 1 E = -4.36 ( 0.133) rejected by structure 3
Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01
CONF 1 E = 27.21 ( 0.048) rejected by energy
CONF 1 E = -5.23 ( 0.359) rejected by structure 4
CONF 1 E = -33.44 ( 7.141) rejected by structure 17
CONF 1 E = 40.41 ( 0.288) rejected by energy
Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01
CONF 1 E = 18.74 ( 0.048) rejected by energy
CONF 1 E = -20.66 ( 0.149) rejected by structure 6
CONF 1 E = 6.70 ( 0.116) rejected by structure 11
CONF 1 E = 20.93 ( 0.622) rejected by energy
CONF 1 E = -36.66 ( 0.702) rejected by structure 1
CONF 1 E = -20.66 ( 0.153) rejected by starting geometry
CONF 1 E = -4.36 ( 0.106) rejected by structure 3
CONF 1 E = -5.86 ( 0.102) rejected by starting geometry
CONF 1 E = 26.15 ( 0.116) rejected by energy
Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01
CONF 1 E = 20.85 ( 0.044) rejected by energy
CONF 1 E = -4.28 ( 1.018) rejected by starting geometry
CONF 1 E = -1.53 ( 1.306) rejected by starting geometry
Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.041) rejected by structure 6
CONF 1 E = 9.80 ( 1.759) is unique and stored as structure 28
CONF 1 E = 2.62 ( 0.139) rejected by structure 12
CONF 1 E = -4.36 ( 0.172) rejected by structure 3
CONF 1 E = -36.68 ( 0.436) rejected by structure 1
CONF 1 E = -36.73 ( 0.107) rejected by structure 1
Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.049) replaces structure 10
Minimization converged; gradient = 0.333E-01 .LT. 0.500E-01
CONF 1 E = 36.78 ( 0.033) rejected by energy
Minimization converged; gradient = 0.405E-01 .LT. 0.500E-01
CONF 1 E = 2.60 ( 0.041) rejected by structure 12
CONF 1 E = -36.21 ( 0.892) rejected by structure 1
Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.049) rejected by structure 10
CONF 1 E = 27.22 ( 0.127) rejected by energy
CONF 1 E = -4.36 ( 0.104) rejected by structure 3
CONF 1 E = 20.16 ( 0.271) rejected by energy
CONF 1 E = 8.72 ( 0.125) rejected by structure 10
Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01
CONF 1 E = 8.72 ( 0.050) rejected by structure 10
CONF 1 E = 26.60 ( 0.398) rejected by energy
CONF 1 E = 8.72 ( 0.105) rejected by structure 10
CONF 1 E = 8.71 ( 0.084) rejected by structure 10
CONF 1 E = 20.24 ( 0.263) rejected by energy
Minimization converged; gradient = 0.467E-01 .LT. 0.500E-01
CONF 1 E = 19.42 ( 0.047) rejected by energy
CONF 1 E = -20.65 ( 0.194) rejected by structure 6
CONF 1 E = 4.56 ( 0.768) rejected by structure 8
CONF 1 E = 10.51 ( 1.419) rejected by structure 24
CONF 1 E = 34.52 ( 0.286) rejected by energy
Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01
CONF 1 E = 2.60 ( 0.047) rejected by structure 12
Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01
CONF 1 E = 27.21 ( 0.046) rejected by energy
CONF 1 E = 19.42 ( 0.087) rejected by energy
Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01
CONF 1 E = 4.43 ( 0.048) rejected by starting geometry
CONF 1 E = -20.54 ( 0.905) rejected by structure 6
CONF 1 E = 4.44 ( 0.082) rejected by structure 8
CONF 1 E = 6.80 ( 0.468) rejected by starting geometry
CONF 1 E = 40.04 ( 0.200) rejected by energy
Minimization converged; gradient = 0.405E-01 .LT. 0.500E-01
CONF 1 E = 39.26 ( 0.041) rejected by energy
CONF 1 E = 8.72 ( 0.135) rejected by structure 10
CONF 1 E = 2.61 ( 0.314) rejected by structure 12
CONF 1 E = -33.16 ( 3.823) rejected by structure 17
Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01
CONF 1 E = 4.43 ( 0.046) rejected by structure 8
CONF 1 E = 39.27 ( 0.161) rejected by energy
CONF 1 E = -36.57 ( 1.338) rejected by structure 1
CONF 1 E = -23.00 ( 3.438) rejected by structure 7
CONF 1 E = 51.89 ( 0.113) rejected by energy
CONF 1 E = 2.61 ( 0.099) rejected by structure 2
CONF 1 E = 2.61 ( 0.115) rejected by structure 12
CONF 1 E = -36.71 ( 0.368) rejected by structure 1
CONF 1 E = -1.96 ( 0.442) rejected by structure 5
CONF 1 E = 19.42 ( 0.056) rejected by energy
CONF 1 E = -20.66 ( 0.128) rejected by structure 6
CONF 1 E = -5.84 ( 0.252) rejected by starting geometry
CONF 1 E = -4.36 ( 0.217) rejected by structure 3
CONF 1 E = -20.66 ( 0.089) rejected by structure 6
Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.048) rejected by structure 6
CONF 1 E = 19.43 ( 0.200) rejected by energy
CONF 1 E = 40.40 ( 0.236) rejected by energy
CONF 1 E = 9.31 ( 2.005) is unique and stored as structure 29
CONF 1 E = 2.65 ( 0.238) rejected by structure 12
CONF 1 E = -20.29 ( 0.690) rejected by structure 6
CONF 1 E = 2.61 ( 0.232) rejected by structure 12
Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.050) replaces structure 10
CONF 1 E = 2.60 ( 0.128) rejected by structure 12
CONF 1 E = -20.63 ( 0.239) rejected by structure 6
CONF 1 E = 2.60 ( 0.114) rejected by structure 12
CONF 1 E = 17.34 ( 2.351) rejected by energy
CONF 1 E = 8.71 ( 0.108) rejected by structure 10
CONF 1 E = 2.62 ( 0.138) rejected by structure 12
CONF 1 E = 8.73 ( 0.325) rejected by starting geometry
Minimization converged; gradient = 0.217E-01 .LT. 0.500E-01
CONF 1 E = 4.43 ( 0.022) rejected by structure 8
CONF 1 E = 2.61 ( 0.122) rejected by structure 12
CONF 1 E = -36.72 ( 0.187) rejected by structure 1
CONF 1 E = 9.89 ( 0.718) rejected by structure 28
Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.044) rejected by structure 10
Minimization converged; gradient = 0.461E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.046) rejected by structure 10
CONF 1 E = 10.05 ( 0.667) replaces structure 24
CONF 1 E = 18.57 ( 0.100) rejected by energy
CONF 1 E = 39.27 ( 0.183) rejected by energy
CONF 1 E = 27.21 ( 0.066) rejected by energy
Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01
CONF 1 E = 39.26 ( 0.050) rejected by energy
Minimization converged; gradient = 0.432E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.043) rejected by structure 10
CONF 1 E = -4.36 ( 0.114) rejected by structure 3
CONF 1 E = 20.14 ( 0.186) rejected by energy
CONF 1 E = 2.61 ( 0.153) rejected by structure 12
Minimization converged; gradient = 0.496E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.050) rejected by structure 10
CONF 1 E = 4.43 ( 0.071) rejected by starting geometry
CONF 1 E = 25.73 ( 0.100) rejected by energy
CONF 1 E = 2.60 ( 0.111) rejected by structure 12
Minimization converged; gradient = 0.268E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.027) rejected by structure 9
CONF 1 E = 17.09 ( 0.109) rejected by energy
Minimization converged; gradient = 0.431E-01 .LT. 0.500E-01
CONF 1 E = 8.71 ( 0.043) rejected by starting geometry
CONF 1 E = -29.83 ( 8.167) replaces structure 13
Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01
CONF 1 E = -4.37 ( 0.047) rejected by structure 3
Minimization converged; gradient = 0.425E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.042) rejected by starting geometry
CONF 1 E = -3.55 ( 2.947) rejected by structure 3
CONF 1 E = 36.47 ( 0.135) rejected by energy
CONF 1 E = -36.73 ( 0.154) rejected by starting geometry
CONF 1 E = -22.90 ( 2.859) rejected by structure 7
CONF 1 E = -36.73 ( 0.101) rejected by structure 1
CONF 1 E = 4.93 ( 0.105) replaces structure 14
Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.039) replaces structure 1
CONF 1 E = -2.04 ( 0.133) rejected by structure 5
CONF 1 E = 2.60 ( 0.057) rejected by structure 12
CONF 1 E = 21.14 ( 2.931) rejected by energy
CONF 1 E = -5.28 ( 0.205) rejected by structure 4
CONF 1 E = -2.03 ( 0.438) rejected by structure 5
CONF 1 E = -20.23 ( 0.816) rejected by structure 6
Minimization converged; gradient = 0.367E-01 .LT. 0.500E-01
CONF 1 E = -5.29 ( 0.037) rejected by starting geometry
CONF 1 E = -20.66 ( 0.081) rejected by structure 6
CONF 1 E = -4.37 ( 0.108) rejected by structure 3
CONF 1 E = 10.23 ( 0.827) rejected by structure 24
CONF 1 E = -20.64 ( 0.233) rejected by structure 6
CONF 1 E = 2.60 ( 0.100) rejected by starting geometry
CONF 1 E = 19.78 ( 0.180) rejected by energy
CONF 1 E = 4.80 ( 1.124) rejected by starting geometry
CONF 1 E = -2.01 ( 0.169) rejected by structure 5
CONF 1 E = -20.65 ( 0.163) rejected by structure 6
Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01
CONF 1 E = 36.78 ( 0.047) rejected by energy
CONF 1 E = 4.43 ( 0.103) rejected by structure 8
CONF 1 E = 21.67 ( 3.387) rejected by energy
Minimization converged; gradient = 0.330E-01 .LT. 0.500E-01
CONF 1 E = 39.25 ( 0.033) rejected by energy
CONF 1 E = 39.26 ( 0.058) rejected by energy
CONF 1 E = 18.60 ( 0.302) rejected by energy
CONF 1 E = 55.79 ( 1.435) rejected by energy
CONF 1 E = -20.63 ( 0.321) rejected by structure 6
CONF 1 E = -36.69 ( 0.381) rejected by starting geometry
CONF 1 E = -28.45 ( 4.799) rejected by structure 13
Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.048) rejected by structure 1
CONF 1 E = 8.71 ( 0.051) rejected by structure 10
CONF 1 E = 19.73 ( 0.455) rejected by energy
Minimization converged; gradient = 0.402E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.040) rejected by structure 6
CONF 1 E = 20.87 ( 0.217) rejected by energy
CONF 1 E = -36.62 ( 1.156) rejected by structure 1
CONF 1 E = -20.65 ( 0.113) rejected by starting geometry
CONF 1 E = 17.11 ( 0.219) rejected by energy
CONF 1 E = -20.66 ( 0.086) rejected by structure 6
CONF 1 E = -5.29 ( 0.155) rejected by starting geometry
CONF 1 E = -4.37 ( 0.086) rejected by starting geometry
Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01
CONF 1 E = -5.29 ( 0.042) rejected by structure 4
CONF 1 E = 6.70 ( 0.111) rejected by structure 11
CONF 1 E = 20.17 ( 0.496) rejected by energy
CONF 1 E = 2.71 ( 0.540) rejected by structure 2
CONF 1 E = -20.48 ( 0.643) rejected by structure 6
Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01
CONF 1 E = 36.78 ( 0.045) rejected by energy
Minimization converged; gradient = 0.385E-01 .LT. 0.500E-01
CONF 1 E = 33.94 ( 0.039) rejected by energy
CONF 1 E = -33.18 ( 6.268) rejected by structure 17
Minimization converged; gradient = 0.460E-01 .LT. 0.500E-01
CONF 1 E = 6.69 ( 0.046) rejected by starting geometry
Minimization converged; gradient = 0.375E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.038) rejected by structure 9
CONF 1 E = 8.74 ( 0.324) rejected by starting geometry
CONF 1 E = 2.77 ( 0.564) rejected by structure 12
CONF 1 E = 8.72 ( 0.193) rejected by structure 10
CONF 1 E = -20.66 ( 0.126) rejected by structure 6
CONF 1 E = 10.05 ( 0.600) rejected by starting geometry
CONF 1 E = 9.82 ( 0.270) rejected by structure 9
CONF 1 E = -36.73 ( 0.069) rejected by starting geometry
Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.042) rejected by structure 1
CONF 1 E = 16.68 ( 1.384) rejected by energy
CONF 1 E = 39.28 ( 0.212) rejected by energy
CONF 1 E = 17.10 ( 0.128) rejected by energy
Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.039) rejected by structure 1
CONF 1 E = -36.70 ( 0.693) rejected by structure 1
CONF 1 E = -36.71 ( 0.232) rejected by structure 1
CONF 1 E = -20.66 ( 0.084) rejected by starting geometry
CONF 1 E = -20.66 ( 0.174) rejected by structure 6
CONF 1 E = 4.98 ( 0.291) rejected by structure 14
Minimization converged; gradient = 0.384E-01 .LT. 0.500E-01
CONF 1 E = -5.29 ( 0.038) rejected by starting geometry
CONF 1 E = -20.66 ( 0.086) rejected by structure 6
Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01
CONF 1 E = -5.86 ( 0.048) rejected by structure 15
CONF 1 E = 18.59 ( 0.403) rejected by energy
CONF 1 E = 52.10 ( 0.260) rejected by energy
CONF 1 E = 2.60 ( 0.133) rejected by starting geometry
CONF 1 E = 2.63 ( 0.508) rejected by starting geometry
CONF 1 E = 25.79 ( 0.188) rejected by energy
CONF 1 E = 18.58 ( 0.103) rejected by energy
Minimization converged; gradient = 0.437E-01 .LT. 0.500E-01
CONF 1 E = 2.61 ( 0.044) replaces structure 2
CONF 1 E = 18.72 ( 0.523) rejected by energy
Minimization converged; gradient = 0.332E-01 .LT. 0.500E-01
CONF 1 E = 26.15 ( 0.033) rejected by energy
Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01
CONF 1 E = 2.60 ( 0.043) rejected by structure 12
Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01
CONF 1 E = 26.15 ( 0.044) rejected by energy
CONF 1 E = 2.62 ( 0.220) rejected by structure 12
Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.046) rejected by starting geometry
CONF 1 E = 2.60 ( 0.100) rejected by structure 12
CONF 1 E = 6.13 ( 2.965) is unique and stored as structure 30
CONF 1 E = 40.03 ( 0.093) rejected by energy
Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01
CONF 1 E = 26.26 ( 0.042) rejected by energy
CONF 1 E = 4.48 ( 0.553) rejected by structure 8
CONF 1 E = 48.15 ( 0.825) rejected by energy
CONF 1 E = -4.37 ( 0.061) rejected by structure 3
CONF 1 E = -2.05 ( 0.093) rejected by structure 5
Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01
CONF 1 E = 36.62 ( 0.045) rejected by energy
CONF 1 E = 36.82 ( 0.131) rejected by energy
CONF 1 E = -20.64 ( 0.356) rejected by structure 6
CONF 1 E = 38.32 ( 0.136) rejected by energy
Minimization converged; gradient = 0.353E-01 .LT. 0.500E-01
CONF 1 E = 20.14 ( 0.035) rejected by energy
CONF 1 E = -20.58 ( 0.621) rejected by structure 6
CONF 1 E = 4.46 ( 0.303) rejected by structure 8
CONF 1 E = 18.58 ( 0.122) rejected by energy
Minimization converged; gradient = 0.405E-01 .LT. 0.500E-01
CONF 1 E = 20.85 ( 0.041) rejected by energy
CONF 1 E = 4.53 ( 0.782) rejected by structure 8
CONF 1 E = 4.85 ( 1.400) rejected by starting geometry
Minimization converged; gradient = 0.496E-01 .LT. 0.500E-01
CONF 1 E = 17.09 ( 0.050) rejected by energy
CONF 1 E = -20.28 ( 1.481) rejected by structure 6
Minimization converged; gradient = 0.380E-01 .LT. 0.500E-01
CONF 1 E = 4.43 ( 0.038) rejected by structure 8
Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.047) rejected by structure 9
CONF 1 E = 36.64 ( 0.125) rejected by energy
CONF 1 E = 4.44 ( 0.085) rejected by structure 8
Minimization converged; gradient = 0.402E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.040) rejected by structure 9
CONF 1 E = -5.29 ( 0.062) rejected by structure 4
CONF 1 E = -2.05 ( 0.113) rejected by structure 5
CONF 1 E = 4.44 ( 0.180) rejected by structure 8
CONF 1 E = 27.22 ( 0.176) rejected by energy
CONF 1 E = -4.36 ( 0.103) rejected by structure 3
Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01
CONF 1 E = 26.27 ( 0.047) rejected by energy
CONF 1 E = -36.73 ( 0.168) rejected by starting geometry
Minimization converged; gradient = 0.343E-01 .LT. 0.500E-01
CONF 1 E = -36.73 ( 0.034) rejected by structure 1
CONF 1 E = -29.13 ( 5.667) rejected by structure 13
Minimization converged; gradient = 0.431E-01 .LT. 0.500E-01
CONF 1 E = 20.14 ( 0.043) rejected by energy
CONF 1 E = 2.68 ( 0.222) rejected by structure 2
CONF 1 E = -20.63 ( 0.287) rejected by structure 6
Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01
CONF 1 E = 19.53 ( 0.046) rejected by energy
CONF 1 E = 8.72 ( 0.101) rejected by structure 10
Minimization converged; gradient = 0.498E-01 .LT. 0.500E-01
CONF 1 E = 26.15 ( 0.050) rejected by energy
Minimization converged; gradient = 0.425E-01 .LT. 0.500E-01
CONF 1 E = 17.09 ( 0.042) rejected by energy
CONF 1 E = -19.95 ( 0.485) rejected by structure 6
CONF 1 E = -5.86 ( 0.086) rejected by structure 15
CONF 1 E = -4.00 ( 1.933) rejected by starting geometry
CONF 1 E = 6.72 ( 0.306) rejected by structure 11
Minimization converged; gradient = 0.398E-01 .LT. 0.500E-01
CONF 1 E = 18.56 ( 0.040) rejected by energy
CONF 1 E = 20.14 ( 0.059) rejected by energy
CONF 1 E = 9.98 ( 0.478) replaces structure 24
CONF 1 E = 6.22 ( 5.426) rejected by structure 22
Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01
CONF 1 E = 2.60 ( 0.048) rejected by structure 12
Minimization converged; gradient = 0.431E-01 .LT. 0.500E-01
CONF 1 E = 18.74 ( 0.043) rejected by energy
CONF 1 E = 2.76 ( 0.873) rejected by structure 2
CONF 1 E = 52.10 ( 0.189) rejected by energy
CONF 1 E = 27.26 ( 0.309) rejected by energy
CONF 1 E = 9.81 ( 0.080) rejected by structure 9
CONF 1 E = 20.17 ( 0.254) rejected by energy
CONF 1 E = 39.27 ( 0.094) rejected by energy
CONF 1 E = 2.97 ( 0.180) rejected by structure 12
CONF 1 E = 9.83 ( 0.413) rejected by starting geometry
CONF 1 E = 8.77 ( 0.336) rejected by structure 10
Minimization converged; gradient = 0.382E-01 .LT. 0.500E-01
CONF 1 E = 26.26 ( 0.038) rejected by energy
CONF 1 E = -5.86 ( 0.116) rejected by structure 15
CONF 1 E = -36.69 ( 0.314) rejected by structure 1
CONF 1 E = -36.73 ( 0.163) rejected by structure 1
CONF 1 E = 2.61 ( 0.074) rejected by structure 2
CONF 1 E = -36.72 ( 0.184) rejected by structure 1
CONF 1 E = -21.25 ( 2.442) rejected by structure 21
Minimization converged; gradient = 0.374E-01 .LT. 0.500E-01
CONF 1 E = 39.25 ( 0.037) rejected by energy
CONF 1 E = 47.70 ( 0.623) rejected by energy
Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.048) rejected by starting geometry
CONF 1 E = -20.66 ( 0.093) rejected by structure 6
CONF 1 E = 17.13 ( 0.252) rejected by energy
CONF 1 E = 17.09 ( 0.118) rejected by energy
CONF 1 E = 40.04 ( 0.124) rejected by energy
CONF 1 E = -4.37 ( 0.060) rejected by structure 3
CONF 1 E = -20.66 ( 0.123) rejected by structure 6
CONF 1 E = -4.35 ( 0.230) rejected by structure 3
CONF 1 E = 2.61 ( 0.159) rejected by starting geometry
CONF 1 E = 19.43 ( 0.252) rejected by energy
CONF 1 E = -5.29 ( 0.089) rejected by structure 4
CONF 1 E = 8.71 ( 0.070) rejected by structure 10
CONF 1 E = -33.13 ( 4.802) rejected by structure 17
CONF 1 E = 25.81 ( 0.243) rejected by energy
CONF 1 E = -36.73 ( 0.118) rejected by structure 1
CONF 1 E = 4.46 ( 0.229) rejected by structure 8
CONF 1 E = 48.79 ( 0.272) rejected by energy
CONF 1 E = -5.27 ( 0.288) rejected by structure 4
CONF 1 E = -20.65 ( 0.140) rejected by structure 6
CONF 1 E = 36.78 ( 0.078) rejected by energy
CONF 1 E = 2.99 ( 0.254) rejected by structure 12
Minimization converged; gradient = 0.485E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.049) rejected by structure 9
CONF 1 E = 47.79 ( 1.068) rejected by energy
CONF 1 E = -1.52 ( 0.774) rejected by structure 5
CONF 1 E = -36.71 ( 0.388) rejected by structure 1
CONF 1 E = -26.09 ( 7.554) rejected by starting geometry
CONF 1 E = -36.73 ( 0.056) rejected by structure 1
CONF 1 E = -33.26 ( 6.224) rejected by structure 17
CONF 1 E = -36.73 ( 0.077) rejected by structure 1
CONF 1 E = -36.69 ( 0.384) rejected by structure 1
Minimization converged; gradient = 0.294E-01 .LT. 0.500E-01
CONF 1 E = 40.02 ( 0.029) rejected by energy
CONF 1 E = 17.18 ( 0.652) rejected by energy
CONF 1 E = -5.27 ( 0.253) rejected by structure 4
Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01
CONF 1 E = -4.37 ( 0.047) rejected by structure 3
Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01
CONF 1 E = -20.66 ( 0.046) rejected by structure 6
CONF 1 E = 17.16 ( 0.506) rejected by energy
CONF 1 E = -36.67 ( 0.300) rejected by structure 1
CONF 1 E = 17.09 ( 0.079) rejected by energy
CONF 1 E = -4.36 ( 0.096) rejected by structure 3
CONF 1 E = -36.73 ( 0.183) rejected by structure 1
Minimization converged; gradient = 0.418E-01 .LT. 0.500E-01
CONF 1 E = 36.78 ( 0.042) rejected by energy
Minimization converged; gradient = 0.216E-01 .LT. 0.500E-01
CONF 1 E = 19.51 ( 0.022) rejected by energy
CONF 1 E = 3.79 ( 3.272) rejected by starting geometry
CONF 1 E = 27.22 ( 0.134) rejected by energy
Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.047) rejected by structure 9
Minimization converged; gradient = 0.283E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.028) rejected by structure 9
Minimization converged; gradient = 0.352E-01 .LT. 0.500E-01
CONF 1 E = 2.60 ( 0.035) rejected by structure 12
CONF 1 E = 20.91 ( 0.165) rejected by energy
CONF 1 E = -36.70 ( 0.543) rejected by structure 1
Minimization converged; gradient = 0.386E-01 .LT. 0.500E-01
CONF 1 E = 9.81 ( 0.039) rejected by starting geometry
CONF 1 E = 39.26 ( 0.086) rejected by energy
CONF 1 E = 6.79 ( 0.402) rejected by structure 11
CONF 1 E = 2.65 ( 0.474) rejected by structure 2
CONF 1 E = -36.73 ( 0.056) rejected by structure 1
CONF 1 E = 2.61 ( 0.078) rejected by structure 2
CONF 1 E = 19.42 ( 0.075) rejected by energy
CONF 1 E = -23.39 ( 2.840) replaces structure 7
CONF 1 E = -36.73 ( 0.136) rejected by structure 1
CONF 1 E = 2.62 ( 0.106) rejected by structure 2
CONF 1 E = 2.66 ( 0.382) rejected by structure 2
30 conformations stored
BatchMin normal termination
Total number of structures processed = 1000
Conformation 1 ( -36.73 kJ/mol) was found 139 times
Conformation 2 ( -35.22 kJ/mol) was found 1 times
Conformation 3 ( -33.79 kJ/mol) was found 10 times
Conformation 4 ( -29.83 kJ/mol) was found 8 times
Conformation 5 ( -29.82 kJ/mol) was found 2 times
Conformation 6 ( -23.39 kJ/mol) was found 7 times
Conformation 7 ( -23.23 kJ/mol) was found 1 times
Conformation 8 ( -21.72 kJ/mol) was found 4 times
Conformation 9 ( -20.66 kJ/mol) was found 92 times
Conformation 10 ( -14.35 kJ/mol) was found 1 times
Conformation 11 ( -5.862 kJ/mol) was found 8 times
Conformation 12 ( -5.291 kJ/mol) was found 17 times
Conformation 13 ( -4.369 kJ/mol) was found 40 times
Conformation 14 ( -3.178 kJ/mol) was found 1 times
Conformation 15 ( -2.050 kJ/mol) was found 32 times
Conformation 16 ( -1.199 kJ/mol) was found 1 times
Conformation 17 ( 2.600 kJ/mol) was found 43 times
Conformation 18 ( 2.607 kJ/mol) was found 48 times
Conformation 19 ( 4.434 kJ/mol) was found 48 times
Conformation 20 ( 4.934 kJ/mol) was found 6 times
Conformation 21 ( 5.579 kJ/mol) was found 2 times
Conformation 22 ( 6.131 kJ/mol) was found 1 times
Conformation 23 ( 6.691 kJ/mol) was found 13 times
Conformation 24 ( 7.426 kJ/mol) was found 2 times
Conformation 25 ( 8.713 kJ/mol) was found 29 times
Conformation 26 ( 9.312 kJ/mol) was found 1 times
Conformation 27 ( 9.798 kJ/mol) was found 2 times
Conformation 28 ( 9.813 kJ/mol) was found 28 times
Conformation 29 ( 9.980 kJ/mol) was found 5 times
Conformation 30 ( 11.86 kJ/mol) was found 1 times