STARTUP COMMAND: time /schrodinger/macromodel-v90016/bin/IRIX-mips4/bmin MMSHARE_EXEC: /schrodinger/mmshare-v14018/bin/IRIX-mips4 JobID: hyperion-0-437d8a34 BatchMin V9.0 Build 90016 Starting Time 18-Nov-2005 16:00:53 set_stacksize: stacksize limit raised to 524288l kb for F90 auto. array allocation. JOBNAME_ENV search Input filename: in3D.mae Output filename: out.mae Atom-type file: /schrodinger/mmshare-v14018/bin/IRIX-mips4/../../data/atom.typ Force field: /schrodinger/macromodel-v90016/bin/IRIX-mips4/../../data/f10.fld BMFF process: /schrodinger/macromodel-v90016/bin/IRIX-mips4/mmff_setup -mmffs MMFF parameters are being taken from directory: /schrodinger/macromodel-v90016/bin/IRIX-mips4/../../data/f10/ *** This calculation will use the MMFF94S force field *** (promotes planarity at delocalized trigonal nitrogens) (preferred for comparison with crystal structures) Supplementary parameter file: /schrodinger/macromodel-v90016/bin/IRIX-mips4/../../data/f10/MMFFSUP.PAR 99 ATOM-TYPE DEFINITIONS READ FROM MMFFDEF.PAR 95 MMFF ATOM-TYPE PROPERTY RECORDS READ FROM MMFFPROP.PAR 212 SYMBOLIC-NUMERIC ATOM-TYPE DEFINITIONS READ FROM MMFFSYMB.PAR 58 MMFF DEFAULT-RULE STRECHING CONSTANTS READ FROM MMFFBNDK.PAR 102 MMFF HYDROGEN SYMBOLIC TYPE DEFINITIONS READ FROM MMFFHDEF.PAR 45 MMFF AROMATIC SYMBOLIC TYPE DEFINITIONS READ FROM MMFFAROM.PAR 99 VDW PARAMETERS READ FROM MMFFVDW.PAR 493 BOND STRETCHING PARAMETERS READ FROM MMFFBOND.PAR 498 BOND-INCREMENT CHARGES READ FROM MMFFCHG.PAR 98 PARTIAL-BOND-INCREMENT CHARGES READ FROM MMFFPBCI.PAR 2342 ANGLE-BENDING PARAMETERS READ FROM MMFFANG.PAR 282 STRETCH-BEND PARAMETERS READ FROM MMFFSTBN.PAR 30 DEFAULT STRETCH-BEND PARAMETERS READ FROM MMFFDFSB.PAR 117 OUT-OF-PLANE PARAMETERS READ FROM MMFFSOOP.PAR 926 TORSION PARAMETERS READ FROM MMFFSTOR.PAR Read 40 atoms. Structure name, if any, appears on next line: CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 41 0 0 Numbers of high, medium and low quality bend parameters = 67 0 3 Numbers of high, medium and low quality torsion parameters = 86 0 9 Interactions examined: 206 of 206 total, including unused params. WARNING - Conformational Energies May Not Be Accurate Stretch total= 41 constrained= 0 Bend total= 70 constrained= 0 linear= 0 Torsion total= 131 constrained= 0 out-of-plane= 36 Nonbonded total= 669 H-bonded= 0 ordinary= 669 Nonbonded cutoffs: CutVdw= 8.00 ; CutEs= 20.0 Solvent file: /schrodinger/macromodel-v90016/bin/IRIX-mips4/../../data/water.slv Block specifies desired NFIELD -- accepting block Starting truncated Newton minimization. Step 1 New global minimum. E (kJ/mol) = 295.33 Conf 1 E = 295.33 ( 0.038) is unique and stored as structure 1 Number of steps set to : 300 Conf 2 E = 295.34 ( 0.007) rejected by structure 1 Conf 3 E = 301.53 ( 0.008) is unique and stored as structure 2 Conf 4 E = 301.53 ( 0.040) replaces structure 2 Step 5 New global minimum. E (kJ/mol) = 295.28 Conf 5 E = 295.28 ( 0.017) is unique and stored as structure 3 Conf 6 E = 295.34 ( 0.009) rejected by structure 1 Step 7 New global minimum. E (kJ/mol) = 295.27 Conf 7 E = 295.27 ( 0.013) replaces structure 3 Conf 8 E = 303.00 ( 0.031) is unique and stored as structure 4 Conf 9 E = 313.01 ( 0.011) is unique and stored as structure 5 Conf 10 E = 313.03 ( 0.023) rejected by structure 5 Conf 11 E = 305.53 ( 0.003) is unique and stored as structure 6 Conf 12 E = 306.83 ( 0.023) is unique and stored as structure 7 Conf 13 E = 305.60 ( 0.049) is unique and stored as structure 8 Conf 14 E = 305.60 ( 0.001) replaces structure 8 Conf 15 E = 343.80 ( 0.030) is unique and stored as structure 9 Conf 16 E = 304.46 ( 0.009) is unique and stored as structure 10 Conf 17 E = 360.36 ( 0.007) rejected by energy Conf 18 E = 299.73 ( 0.027) is unique and stored as structure 11 Conf 19 E = 303.29 ( 0.005) is unique and stored as structure 12 Conf 20 E = 303.69 ( 0.013) is unique and stored as structure 13 Conf 21 E = 303.63 ( 0.026) is unique and stored as structure 14 Conf 22 E = 303.23 ( 0.014) is unique and stored as structure 15 Conf 23 E = 316.82 ( 0.012) is unique and stored as structure 16 Conf 24 E = 313.04 ( 0.019) rejected by structure 5 Conf 25 E = 320.00 ( 0.032) is unique and stored as structure 17 Conf 26 E = 324.73 ( 0.018) is unique and stored as structure 18 Conf 27 E = 302.02 ( 0.043) is unique and stored as structure 19 Conf 28 E = 304.48 ( 0.011) is unique and stored as structure 20 Conf 29 E = 299.70 ( 0.013) is unique and stored as structure 21 Conf 30 E = 365.45 ( 0.012) rejected by energy Interim report; processing .tmp file: 21 unique conformations found so far 21 minimized with good convergence Found 2 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 10 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 16 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 17 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 20 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 295.27 found 2 times. 30 steps performed so far, out of 300 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.07 4.43 4.47 6.26 6.75 7.74 7.96 8.02 8.37 8.43 9.20 No.: 2 3 1 1 2 1 1 1 1 1 1 1 Conf 31 E = 343.81 ( 0.017) rejected by structure 21 Conf 32 E = 304.07 ( 0.034) is unique and stored as structure 22 Conf 33 E = 313.02 ( 0.033) rejected by structure 17 Conf 34 E = 304.49 ( 0.022) rejected by structure 13 Conf 35 E = 316.81 ( 0.006) replaces structure 18 Conf 36 E = 325.96 ( 0.035) is unique and stored as structure 23 Conf 37 E = 307.36 ( 0.012) is unique and stored as structure 24 Conf 38 E = 301.99 ( 0.026) replaces structure 6 Conf 39 E = 313.41 ( 0.045) is unique and stored as structure 25 Conf 40 E = 313.42 ( 0.001) rejected by structure 25 Conf 41 E = 317.27 ( 0.015) is unique and stored as structure 26 Conf 42 E = 314.41 ( 0.030) is unique and stored as structure 27 Conf 43 E = 317.25 ( 0.025) replaces structure 26 Conf 44 E = 304.46 ( 0.038) replaces structure 13 Conf 45 E = 303.27 ( 0.047) replaces structure 9 Conf 46 E = 305.60 ( 0.009) rejected by structure 15 Conf 47 E = 306.84 ( 0.004) rejected by structure 16 Conf 48 E = 307.45 ( 0.039) is unique and stored as structure 28 Conf 49 E = 295.68 ( 0.017) is unique and stored as structure 29 Conf 50 E = 335.15 ( 0.024) is unique and stored as structure 30 Conf 51 E = 359.47 ( 0.017) rejected by energy Conf 52 E = 303.55 ( 0.017) is unique and stored as structure 31 Conf 53 E = 313.42 ( 0.012) rejected by structure 25 Conf 54 E = 303.81 ( 0.007) is unique and stored as structure 32 Conf 55 E = 303.56 ( 0.017) rejected by structure 31 Conf 56 E = 304.22 ( 0.007) is unique and stored as structure 33 Conf 57 E = 299.69 ( 0.009) replaces structure 3 Conf 58 E = 300.43 ( 0.002) is unique and stored as structure 34 Conf 59 E = 299.72 ( 0.006) replaces structure 4 Conf 60 E = 303.25 ( 0.044) replaces structure 9 Interim report; processing .tmp file: 34 unique conformations found so far 34 minimized with good convergence Found 3 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 13 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 24 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 27 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 33 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 295.27 found 2 times. 60 steps performed so far, out of 300 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.07 0.41 4.42 4.46 5.17 6.26 6.72 7.74 7.96 7.98 8.29 No.: 2 3 1 2 2 1 2 2 1 1 3 2 Conf 61 E = 343.81 ( 0.017) rejected by structure 34 Conf 62 E = 304.19 ( 0.048) is unique and stored as structure 35 Conf 63 E = 320.00 ( 0.044) rejected by structure 30 Conf 64 E = 324.04 ( 0.009) is unique and stored as structure 36 Conf 65 E = 316.22 ( 0.015) is unique and stored as structure 37 Conf 66 E = 324.67 ( 0.027) is unique and stored as structure 38 Conf 67 E = 303.65 ( 0.006) rejected by structure 13 Conf 68 E = 351.88 ( 0.019) rejected by energy Conf 69 E = 302.06 ( 0.007) is unique and stored as structure 39 Conf 70 E = 295.35 ( 0.012) rejected by structure 2 Conf 71 E = 301.54 ( 0.029) rejected by structure 7 Conf 72 E = 303.00 ( 0.034) replaces structure 9 Conf 73 E = 307.45 ( 0.006) rejected by structure 24 Conf 74 E = 325.89 ( 0.006) is unique and stored as structure 40 Conf 75 E = 325.92 ( 0.005) rejected by structure 40 Conf 76 E = 295.69 ( 0.012) rejected by structure 3 Conf 77 E = 314.38 ( 0.008) replaces structure 27 Conf 78 E = 306.85 ( 0.010) is unique and stored as structure 41 Conf 79 E = 315.81 ( 0.028) is unique and stored as structure 42 Conf 80 E = 315.79 ( 0.010) replaces structure 42 Conf 81 E = 299.09 ( 0.017) is unique and stored as structure 43 Conf 82 E = 295.28 ( 0.005) rejected by structure 1 Conf 83 E = 346.03 ( 0.005) rejected by energy Conf 84 E = 324.64 ( 0.008) is unique and stored as structure 44 Conf 85 E = 326.02 ( 0.036) is unique and stored as structure 45 Conf 86 E = 326.04 ( 0.015) rejected by structure 45 Conf 87 E = 331.15 ( 0.028) is unique and stored as structure 46 Conf 88 E = 322.03 ( 0.003) is unique and stored as structure 47 Conf 89 E = 303.26 ( 0.028) rejected by structure 11 Conf 90 E = 300.43 ( 0.001) rejected by structure 6 Interim report; processing .tmp file: 47 unique conformations found so far 47 minimized with good convergence Found 4 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 15 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 28 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 32 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 46 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 295.27 found 3 times. 90 steps performed so far, out of 300 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.07 0.41 3.82 4.42 4.46 5.17 6.26 6.72 6.79 7.73 7.96 No.: 3 4 2 1 2 2 2 3 2 1 2 1 Conf 91 E = 343.81 ( 0.017) rejected by structure 47 Conf 92 E = 324.03 ( 0.015) replaces structure 38 Conf 93 E = 315.82 ( 0.027) is unique and stored as structure 48 Conf 94 E = 315.81 ( 0.010) replaces structure 48 Conf 95 E = 307.99 ( 0.023) is unique and stored as structure 49 Conf 96 E = 307.95 ( 0.025) is unique and stored as structure 50 Conf 97 E = 315.79 ( 0.001) rejected by structure 32 Conf 98 E = 295.32 ( 0.011) replaces structure 2 Conf 99 E = 295.34 ( 0.012) rejected by structure 2 Conf 100 E = 326.04 ( 0.010) rejected by structure 44 Conf 101 E = 306.30 ( 0.008) is unique and stored as structure 51 Step 102 New global minimum. E (kJ/mol) = 294.94 Conf 102 E = 294.94 ( 0.012) is unique and stored as structure 52 Conf 103 E = 294.96 ( 0.037) rejected by structure 52 Conf 104 E = 294.96 ( 0.012) rejected by structure 52 Conf 105 E = 306.30 ( 0.041) rejected by structure 51 Conf 106 E = 337.52 ( 0.017) is unique and stored as structure 53 Conf 107 E = 337.54 ( 0.048) rejected by structure 53 Conf 108 E = 304.07 ( 0.035) replaces structure 18 Conf 109 E = 322.41 ( 0.009) is unique and stored as structure 54 Conf 110 E = 327.51 ( 0.043) is unique and stored as structure 55 Conf 111 E = 303.70 ( 0.050) rejected by structure 16 Conf 112 E = 299.08 ( 0.021) is unique and stored as structure 56 Conf 113 E = 306.85 ( 0.020) rejected by structure 25 Conf 114 E = 299.08 ( 0.024) replaces structure 4 Conf 115 E = 322.43 ( 0.017) is unique and stored as structure 57 Conf 116 E = 303.05 ( 0.003) is unique and stored as structure 58 Conf 117 E = 316.69 ( 0.011) is unique and stored as structure 59 Conf 118 E = 316.68 ( 0.011) replaces structure 59 Conf 119 E = 297.70 ( 0.021) is unique and stored as structure 60 Conf 120 E = 302.01 ( 0.005) rejected by structure 9 Interim report; processing .tmp file: 60 unique conformations found so far 60 minimized with good convergence Found 7 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 17 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 33 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 40 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 58 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 294.94 found 3 times. 120 steps performed so far, out of 300 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.33 0.38 0.74 2.76 4.14 4.14 4.75 4.78 5.49 6.59 7.05 No.: 3 3 6 2 1 1 2 2 2 2 3 3 Conf 121 E = 343.81 ( 0.017) rejected by structure 60 Conf 122 E = 331.17 ( 0.011) is unique and stored as structure 61 Conf 123 E = 295.34 ( 0.011) rejected by structure 3 Conf 124 E = 304.44 ( 0.027) is unique and stored as structure 62 Conf 125 E = 299.70 ( 0.038) rejected by structure 8 Conf 126 E = 323.99 ( 0.048) is unique and stored as structure 63 Conf 127 E = 323.97 ( 0.025) replaces structure 63 Conf 128 E = 308.00 ( 0.004) rejected by structure 35 Conf 129 E = 297.70 ( 0.022) replaces structure 5 Conf 130 E = 303.65 ( 0.025) rejected by structure 19 Conf 131 E = 318.87 ( 0.021) is unique and stored as structure 64 Conf 132 E = 342.94 ( 0.049) is unique and stored as structure 65 Conf 133 E = 299.08 ( 0.044) replaces structure 6 Conf 134 E = 335.16 ( 0.047) is unique and stored as structure 66 Conf 135 E = 338.70 ( 0.025) is unique and stored as structure 67 Conf 136 E = 359.48 ( 0.037) rejected by energy Conf 137 E = 335.15 ( 0.025) replaces structure 58 Conf 138 E = 338.69 ( 0.003) replaces structure 67 Conf 139 E = 342.90 ( 0.027) replaces structure 65 Conf 140 E = 304.19 ( 0.014) rejected by structure 23 Conf 141 E = 299.56 ( 0.017) is unique and stored as structure 68 Conf 142 E = 306.21 ( 0.004) is unique and stored as structure 69 Conf 143 E = 306.21 ( 0.007) rejected by structure 69 Conf 144 E = 299.57 ( 0.003) rejected by structure 68 Conf 145 E = 299.55 ( 0.034) replaces structure 68 Conf 146 E = 304.50 ( 0.018) rejected by structure 26 Conf 147 E = 299.08 ( 0.014) rejected by structure 6 Conf 148 E = 306.86 ( 0.019) rejected by structure 31 Conf 149 E = 295.31 ( 0.015) rejected by structure 2 Conf 150 E = 300.44 ( 0.022) rejected by structure 10 Interim report; processing .tmp file: 69 unique conformations found so far 69 minimized with good convergence Found 7 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 18 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 36 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 43 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 65 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 294.94 found 3 times. 150 steps performed so far, out of 300 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.33 0.38 0.74 2.75 4.14 4.14 4.61 4.75 4.78 5.49 6.59 No.: 3 4 7 2 2 3 2 3 3 2 3 3 Conf 151 E = 343.81 ( 0.017) rejected by structure 69 Conf 152 E = 300.46 ( 0.039) is unique and stored as structure 70 Conf 153 E = 314.18 ( 0.046) is unique and stored as structure 71 Conf 154 E = 301.53 ( 0.017) rejected by structure 12 Conf 155 E = 300.44 ( 0.047) rejected by structure 11 Conf 156 E = 317.20 ( 0.046) is unique and stored as structure 72 Conf 157 E = 317.20 ( 0.023) replaces structure 72 Conf 158 E = 360.18 ( 0.043) rejected by energy Conf 159 E = 300.44 ( 0.005) rejected by structure 11 Conf 160 E = 299.69 ( 0.036) replaces structure 9 Conf 161 E = 313.41 ( 0.021) replaces structure 40 Conf 162 E = 327.52 ( 0.017) rejected by structure 61 Conf 163 E = 301.99 ( 0.016) rejected by structure 13 Conf 164 E = 302.99 ( 0.050) replaces structure 15 Conf 165 E = 312.97 ( 0.029) is unique and stored as structure 73 Conf 166 E = 313.01 ( 0.047) replaces structure 39 Conf 167 E = 301.47 ( 0.040) is unique and stored as structure 74 Step 168 New global minimum. E (kJ/mol) = 294.90 Conf 168 E = 294.90 ( 0.009) is unique and stored as structure 75 Conf 169 E = 295.72 ( 0.021) is unique and stored as structure 76 Conf 170 E = 295.71 ( 0.007) replaces structure 76 Conf 171 E = 299.56 ( 0.019) rejected by structure 8 Conf 172 E = 303.24 ( 0.013) replaces structure 18 Conf 173 E = 301.48 ( 0.043) rejected by structure 74 Conf 174 E = 294.94 ( 0.024) rejected by structure 1 Conf 175 E = 304.47 ( 0.011) rejected by structure 27 Conf 176 E = 299.07 ( 0.023) replaces structure 6 Conf 177 E = 297.63 ( 0.031) is unique and stored as structure 77 Conf 178 E = 315.79 ( 0.032) replaces structure 42 Conf 179 E = 304.50 ( 0.014) rejected by structure 28 Conf 180 E = 299.09 ( 0.029) rejected by structure 7 Interim report; processing .tmp file: 77 unique conformations found so far 77 minimized with good convergence Found 10 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 23 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 41 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 50 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 73 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 294.90 found 1 times. 180 steps performed so far, out of 300 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.04 0.37 0.42 0.78 0.81 2.73 2.80 4.17 4.18 4.65 4.79 No.: 1 4 4 7 2 2 1 2 4 3 4 4 Conf 181 E = 343.81 ( 0.017) rejected by structure 77 Conf 182 E = 295.36 ( 0.030) rejected by structure 4 Conf 183 E = 307.45 ( 0.049) rejected by structure 41 Conf 184 E = 295.34 ( 0.037) rejected by structure 4 Conf 185 E = 299.72 ( 0.012) rejected by structure 13 Conf 186 E = 294.93 ( 0.021) replaces structure 2 Conf 187 E = 303.56 ( 0.033) rejected by structure 24 Conf 188 E = 303.24 ( 0.027) rejected by structure 23 Conf 189 E = 316.74 ( 0.046) is unique and stored as structure 78 Conf 190 E = 299.72 ( 0.030) rejected by structure 13 Conf 191 E = 316.79 ( 0.040) is unique and stored as structure 79 Conf 192 E = 313.47 ( 0.009) is unique and stored as structure 80 Conf 193 E = 295.71 ( 0.004) replaces structure 6 Conf 194 E = 294.91 ( 0.041) rejected by structure 1 Conf 195 E = 303.69 ( 0.008) replaces structure 26 Conf 196 E = 301.53 ( 0.006) rejected by structure 17 Conf 197 E = 331.52 ( 0.029) is unique and stored as structure 81 Conf 198 E = 331.50 ( 0.010) replaces structure 81 Conf 199 E = 331.57 ( 0.018) is unique and stored as structure 82 Conf 200 E = 304.19 ( 0.028) is unique and stored as structure 83 Conf 201 E = 314.24 ( 0.014) is unique and stored as structure 84 Conf 202 E = 303.79 ( 0.005) replaces structure 27 Conf 203 E = 307.45 ( 0.005) rejected by structure 41 Conf 204 E = 316.88 ( 0.040) is unique and stored as structure 85 Conf 205 E = 316.81 ( 0.002) rejected by structure 53 Conf 206 E = 312.96 ( 0.049) replaces structure 44 Conf 207 E = 326.06 ( 0.008) is unique and stored as structure 86 Conf 208 E = 326.04 ( 0.025) rejected by structure 68 Conf 209 E = 318.84 ( 0.011) replaces structure 56 Conf 210 E = 304.19 ( 0.030) rejected by structure 29 Interim report; processing .tmp file: 86 unique conformations found so far 86 minimized with good convergence Found 10 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 23 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 42 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 53 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 82 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 294.90 found 2 times. 210 steps performed so far, out of 300 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.03 0.37 0.42 0.78 0.81 2.73 2.80 4.17 4.18 4.65 4.79 No.: 2 5 4 9 2 3 1 2 4 3 4 4 Conf 211 E = 343.81 ( 0.017) rejected by structure 86 Conf 212 E = 319.14 ( 0.020) is unique and stored as structure 87 Conf 213 E = 344.16 ( 0.010) is unique and stored as structure 88 Conf 214 E = 346.07 ( 0.031) rejected by energy Conf 215 E = 318.71 ( 0.030) is unique and stored as structure 89 Conf 216 E = 313.42 ( 0.003) rejected by structure 47 Conf 217 E = 299.56 ( 0.035) rejected by structure 11 Conf 218 E = 316.84 ( 0.005) rejected by structure 58 Conf 219 E = 315.79 ( 0.037) replaces structure 53 Conf 220 E = 304.49 ( 0.006) rejected by structure 34 Conf 221 E = 304.47 ( 0.020) rejected by structure 33 Conf 222 E = 314.43 ( 0.045) rejected by structure 51 Conf 223 E = 303.22 ( 0.010) replaces structure 22 Conf 224 E = 303.05 ( 0.035) replaces structure 21 Conf 225 E = 321.98 ( 0.008) is unique and stored as structure 90 Conf 226 E = 312.94 ( 0.033) replaces structure 45 Conf 227 E = 321.98 ( 0.005) rejected by structure 90 Conf 228 E = 303.07 ( 0.009) rejected by structure 21 Conf 229 E = 305.17 ( 0.007) is unique and stored as structure 91 Conf 230 E = 306.83 ( 0.002) rejected by structure 39 Conf 231 E = 305.20 ( 0.043) rejected by structure 91 Conf 232 E = 316.22 ( 0.043) replaces structure 54 Conf 233 E = 306.86 ( 0.008) rejected by structure 40 Conf 234 E = 299.70 ( 0.009) rejected by structure 12 Conf 235 E = 305.53 ( 0.015) rejected by structure 35 Conf 236 E = 312.97 ( 0.022) rejected by structure 45 Conf 237 E = 303.81 ( 0.050) rejected by structure 27 Conf 238 E = 317.50 ( 0.030) is unique and stored as structure 92 Conf 239 E = 299.74 ( 0.002) rejected by structure 13 Conf 240 E = 316.88 ( 0.008) replaces structure 59 Interim report; processing .tmp file: 92 unique conformations found so far 92 minimized with good convergence Found 10 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 23 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 43 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 54 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 87 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 294.90 found 2 times. 240 steps performed so far, out of 300 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.03 0.37 0.42 0.78 0.81 2.73 2.80 4.17 4.18 4.65 4.79 No.: 2 5 4 9 2 3 1 2 4 3 5 5 Conf 241 E = 344.17 ( 0.002) rejected by structure 92 Conf 242 E = 316.87 ( 0.012) replaces structure 60 Conf 243 E = 318.70 ( 0.041) replaces structure 64 Conf 244 E = 313.40 ( 0.003) replaces structure 48 Conf 245 E = 317.18 ( 0.005) replaces structure 61 Conf 246 E = 341.72 ( 0.014) is unique and stored as structure 93 Conf 247 E = 345.04 ( 0.029) rejected by energy Conf 248 E = 314.18 ( 0.010) replaces structure 50 Conf 249 E = 304.22 ( 0.007) rejected by structure 29 Conf 250 E = 299.74 ( 0.020) rejected by structure 13 Conf 251 E = 317.19 ( 0.030) rejected by structure 61 Conf 252 E = 324.65 ( 0.007) replaces structure 75 Conf 253 E = 303.67 ( 0.006) rejected by structure 25 Conf 254 E = 303.71 ( 0.019) rejected by structure 26 Conf 255 E = 312.96 ( 0.035) rejected by structure 46 Conf 256 E = 316.86 ( 0.047) replaces structure 60 Conf 257 E = 305.53 ( 0.036) replaces structure 36 Conf 258 E = 317.20 ( 0.023) rejected by structure 61 Conf 259 E = 323.98 ( 0.049) rejected by structure 72 Conf 260 E = 318.72 ( 0.016) rejected by structure 64 Conf 261 E = 318.86 ( 0.026) rejected by structure 65 Conf 262 E = 314.37 ( 0.032) replaces structure 52 Conf 263 E = 304.20 ( 0.004) replaces structure 31 Conf 264 E = 322.05 ( 0.030) rejected by structure 69 Conf 265 E = 295.70 ( 0.003) replaces structure 6 Conf 266 E = 302.98 ( 0.007) replaces structure 20 Conf 267 E = 304.48 ( 0.018) rejected by structure 34 Conf 268 E = 342.92 ( 0.002) is unique and stored as structure 94 Conf 269 E = 304.41 ( 0.012) replaces structure 32 Conf 270 E = 343.81 ( 0.025) rejected by structure 91 Interim report; processing .tmp file: 94 unique conformations found so far 94 minimized with good convergence Found 10 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 23 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 43 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 54 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 87 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 294.90 found 2 times. 270 steps performed so far, out of 300 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.03 0.37 0.42 0.78 0.80 2.73 2.80 4.17 4.18 4.65 4.79 No.: 2 5 4 9 2 4 1 2 4 3 5 5 Conf 271 E = 344.17 ( 0.002) rejected by structure 94 Conf 272 E = 326.02 ( 0.028) rejected by structure 79 Conf 273 E = 305.19 ( 0.003) rejected by structure 35 Conf 274 E = 310.87 ( 0.016) replaces structure 50 Conf 275 E = 318.65 ( 0.046) is unique and stored as structure 95 Conf 276 E = 305.19 ( 0.035) is unique and stored as structure 96 Conf 277 E = 324.66 ( 0.013) rejected by structure 75 Conf 278 E = 305.19 ( 0.014) rejected by structure 96 Conf 279 E = 301.47 ( 0.032) replaces structure 16 Conf 280 E = 295.66 ( 0.006) replaces structure 5 Conf 281 E = 301.53 ( 0.017) rejected by structure 17 Conf 282 E = 341.62 ( 0.027) is unique and stored as structure 97 Conf 283 E = 345.05 ( 0.017) rejected by energy Conf 284 E = 326.65 ( 0.013) is unique and stored as structure 98 Conf 285 E = 300.45 ( 0.003) rejected by structure 14 Conf 286 E = 326.64 ( 0.004) replaces structure 98 Conf 287 E = 344.96 ( 0.018) rejected by energy Conf 288 E = 335.15 ( 0.005) rejected by structure 86 Conf 289 E = 311.70 ( 0.015) is unique and stored as structure 99 Conf 290 E = 315.79 ( 0.005) replaces structure 53 Conf 291 E = 321.95 ( 0.013) replaces structure 68 Conf 292 E = 304.08 ( 0.001) rejected by structure 28 Conf 293 E = 359.47 ( 0.032) rejected by energy Conf 294 E = 314.33 ( 0.004) is unique and stored as structure 100 Conf 295 E = 294.90 ( 0.019) rejected by structure 1 Conf 296 E = 303.78 ( 0.010) is unique and stored as structure 101 Conf 297 E = 303.77 ( 0.016) replaces structure 101 Conf 298 E = 295.66 ( 0.020) replaces structure 5 Conf 299 E = 303.78 ( 0.027) rejected by structure 101 Conf 300 E = 303.00 ( 0.009) rejected by structure 20 Final report; processing .tmp file: 101 unique conformations found so far 101 minimized with good convergence Found 10 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 23 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 45 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 58 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 93 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 294.90 found 3 times. 300 steps performed so far, out of 300 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.03 0.37 0.42 0.76 0.80 2.73 2.80 4.17 4.18 4.65 4.79 No.: 3 5 4 9 4 4 1 2 4 3 5 5 Input structure with title on the next line is given SerNo: 1 CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c2ccccc2 Auto summary for input structure 1: Total number of structures processed = 300 Conformations with poor convergence marked with a * Conformation 1 ( 294.8998 kJ/mol) was found 3 times Conformation 2 ( 294.9300 kJ/mol) was found 5 times Conformation 3 ( 295.2665 kJ/mol) was found 4 times Conformation 4 ( 295.3205 kJ/mol) was found 9 times Conformation 5 ( 295.6564 kJ/mol) was found 4 times Conformation 6 ( 295.7000 kJ/mol) was found 4 times Conformation 7 ( 297.6283 kJ/mol) was found 1 times Conformation 8 ( 297.6953 kJ/mol) was found 2 times Conformation 9 ( 299.0688 kJ/mol) was found 4 times Conformation 10 ( 299.0815 kJ/mol) was found 3 times Conformation 11 ( 299.5515 kJ/mol) was found 5 times Conformation 12 ( 299.6885 kJ/mol) was found 5 times Conformation 13 ( 299.7224 kJ/mol) was found 6 times Conformation 14 ( 300.4343 kJ/mol) was found 6 times Conformation 15 ( 300.4624 kJ/mol) was found 1 times Conformation 16 ( 301.4723 kJ/mol) was found 3 times Conformation 17 ( 301.5277 kJ/mol) was found 6 times Conformation 18 ( 301.9883 kJ/mol) was found 4 times Conformation 19 ( 302.0561 kJ/mol) was found 1 times Conformation 20 ( 302.9837 kJ/mol) was found 5 times Conformation 21 ( 303.0463 kJ/mol) was found 3 times Conformation 22 ( 303.2230 kJ/mol) was found 2 times Conformation 23 ( 303.2396 kJ/mol) was found 6 times Conformation 24 ( 303.5526 kJ/mol) was found 3 times Conformation 25 ( 303.6343 kJ/mol) was found 4 times Conformation 26 ( 303.6904 kJ/mol) was found 4 times Conformation 27 ( 303.7687 kJ/mol) was found 3 times Conformation 28 ( 303.7878 kJ/mol) was found 3 times Conformation 29 ( 304.0730 kJ/mol) was found 3 times Conformation 30 ( 304.1852 kJ/mol) was found 4 times Conformation 31 ( 304.1861 kJ/mol) was found 1 times Conformation 32 ( 304.2029 kJ/mol) was found 2 times Conformation 33 ( 304.4128 kJ/mol) was found 2 times Conformation 34 ( 304.4584 kJ/mol) was found 5 times Conformation 35 ( 304.4637 kJ/mol) was found 5 times Conformation 36 ( 305.1721 kJ/mol) was found 3 times Conformation 37 ( 305.1867 kJ/mol) was found 2 times Conformation 38 ( 305.5264 kJ/mol) was found 3 times Conformation 39 ( 305.5970 kJ/mol) was found 3 times Conformation 40 ( 306.2054 kJ/mol) was found 2 times Conformation 41 ( 306.2978 kJ/mol) was found 2 times Conformation 42 ( 306.8277 kJ/mol) was found 4 times Conformation 43 ( 306.8521 kJ/mol) was found 3 times Conformation 44 ( 307.3611 kJ/mol) was found 1 times Conformation 45 ( 307.4469 kJ/mol) was found 4 times Conformation 46 ( 307.9481 kJ/mol) was found 1 times Conformation 47 ( 307.9943 kJ/mol) was found 2 times Conformation 48 ( 310.8667 kJ/mol) was found 3 times Conformation 49 ( 311.7026 kJ/mol) was found 1 times Conformation 50 ( 312.9412 kJ/mol) was found 5 times Conformation 51 ( 313.0096 kJ/mol) was found 5 times Conformation 52 ( 313.4038 kJ/mol) was found 6 times Conformation 53 ( 313.4666 kJ/mol) was found 1 times Conformation 54 ( 314.2442 kJ/mol) was found 1 times Conformation 55 ( 314.3263 kJ/mol) was found 1 times Conformation 56 ( 314.3667 kJ/mol) was found 4 times Conformation 57 ( 315.7873 kJ/mol) was found 5 times Conformation 58 ( 315.7945 kJ/mol) was found 3 times Conformation 59 ( 316.2173 kJ/mol) was found 2 times Conformation 60 ( 316.6814 kJ/mol) was found 2 times Conformation 61 ( 316.7382 kJ/mol) was found 1 times Conformation 62 ( 316.7855 kJ/mol) was found 1 times Conformation 63 ( 316.8054 kJ/mol) was found 4 times Conformation 64 ( 316.8629 kJ/mol) was found 4 times Conformation 65 ( 317.1822 kJ/mol) was found 5 times Conformation 66 ( 317.2481 kJ/mol) was found 2 times Conformation 67 ( 317.4995 kJ/mol) was found 1 times Conformation 68 ( 318.6515 kJ/mol) was found 1 times Conformation 69 ( 318.7014 kJ/mol) was found 3 times Conformation 70 ( 318.8388 kJ/mol) was found 3 times Conformation 71 ( 319.1355 kJ/mol) was found 1 times Conformation 72 ( 319.9999 kJ/mol) was found 2 times Conformation 73 ( 321.9523 kJ/mol) was found 3 times Conformation 74 ( 322.0287 kJ/mol) was found 2 times Conformation 75 ( 322.4106 kJ/mol) was found 1 times Conformation 76 ( 322.4320 kJ/mol) was found 1 times Conformation 77 ( 323.9730 kJ/mol) was found 3 times Conformation 78 ( 324.0335 kJ/mol) was found 2 times Conformation 79 ( 324.6439 kJ/mol) was found 1 times Conformation 80 ( 324.6474 kJ/mol) was found 3 times Conformation 81 ( 324.7343 kJ/mol) was found 1 times Conformation 82 ( 325.8862 kJ/mol) was found 2 times Conformation 83 ( 325.9560 kJ/mol) was found 1 times Conformation 84 ( 326.0206 kJ/mol) was found 5 times Conformation 85 ( 326.0649 kJ/mol) was found 1 times Conformation 86 ( 326.6401 kJ/mol) was found 2 times Conformation 87 ( 327.5097 kJ/mol) was found 2 times Conformation 88 ( 331.1461 kJ/mol) was found 1 times Conformation 89 ( 331.1749 kJ/mol) was found 1 times Conformation 90 ( 331.4958 kJ/mol) was found 2 times Conformation 91 ( 331.5695 kJ/mol) was found 1 times Conformation 92 ( 335.1468 kJ/mol) was found 3 times Conformation 93 ( 335.1594 kJ/mol) was found 1 times Conformation 94 ( 337.5205 kJ/mol) was found 2 times Conformation 95 ( 338.6939 kJ/mol) was found 2 times Conformation 96 ( 341.6232 kJ/mol) was found 1 times Conformation 97 ( 341.7193 kJ/mol) was found 1 times Conformation 98 ( 342.9046 kJ/mol) was found 2 times Conformation 99 ( 342.9240 kJ/mol) was found 1 times Conformation 100 ( 343.8033 kJ/mol) was found 9 times Conformation 101 ( 344.1615 kJ/mol) was found 3 times *** MC Statistics *** Percent of minimized structures within energetic window: 96. Average number of duplicates: 2.85148525 Duplication standard deviation: 1.74577296 333 structures generated 0 rejected by ring closure 34 rejected by van der Waals 187 duplicate minimised structures BatchMin: normal termination 18-Nov-2005 16:03:50 real 2m57.26s user 2m54.48s sys 0m2.06s