----------------------------------------------- Restrained ESP Fit 2.3 Amber 4.1 ----------------------------------------------- rit-resp run #1 ----------------------------------------------- inopt = 0 ioutopt = 0 nmol = 2 iqopt = 2 ihfree = 1 irstrnt = 1 iunits = 0 qwt = 0.00050000 %RESP-I-MULT_MOL, multiple-molecule run of 2 molecules Reading input for molecule 1 weight: 1.000 ritCis Total charge (ich): 0 Number of centers: 98 1 16 0 2 16 0 3 8 0 4 8 0 5 8 0 6 8 0 7 8 0 8 7 0 9 7 0 10 7 0 11 7 0 12 7 0 13 7 0 14 6 0 15 6 0 16 6 0 17 6 0 18 6 0 19 6 0 20 6 0 21 6 0 22 6 0 23 6 0 24 6 0 25 6 0 26 6 0 27 6 0 28 6 0 29 6 0 30 6 0 31 6 0 32 6 0 33 6 0 34 6 0 35 6 0 36 6 0 37 6 0 38 6 0 39 6 0 40 6 0 41 6 0 42 6 0 43 6 0 44 6 0 45 6 0 46 6 0 47 6 0 48 6 0 49 6 0 50 6 0 51 1 0 52 1 0 53 1 0 54 1 0 55 1 0 56 1 0 57 1 0 58 1 0 59 1 0 60 1 0 61 1 0 62 1 0 63 1 0 64 1 0 65 1 0 66 1 0 67 1 0 68 1 0 69 1 0 70 1 0 71 1 0 72 1 0 73 1 0 74 1 0 75 1 0 76 1 0 77 1 0 78 1 0 79 1 0 80 1 0 81 1 0 82 1 0 83 1 0 84 1 0 85 1 0 86 1 0 87 1 0 88 1 0 89 1 0 90 1 0 91 1 0 92 1 0 93 1 0 94 1 0 95 1 0 96 1 0 97 1 0 98 1 0 Reading input for molecule 2 weight: 1.000 ritTrns Total charge (ich): 0 Number of centers: 98 99 16 0 100 16 0 101 8 0 102 8 0 103 8 0 104 8 0 105 8 0 106 7 0 107 7 0 108 7 0 109 7 0 110 7 0 111 7 0 112 6 0 113 6 0 114 6 0 115 6 0 116 6 0 117 6 0 118 6 0 119 6 0 120 6 0 121 6 0 122 6 0 123 6 0 124 6 0 125 6 0 126 6 0 127 6 0 128 6 0 129 6 0 130 6 0 131 6 0 132 6 0 133 6 0 134 6 0 135 6 0 136 6 0 137 6 0 138 6 0 139 6 0 140 6 0 141 6 0 142 6 0 143 6 0 144 6 0 145 6 0 146 6 0 147 6 0 148 6 0 149 1 0 150 1 0 151 1 0 152 1 0 153 1 0 154 1 0 155 1 0 156 1 0 157 1 0 158 1 0 159 1 0 160 1 0 161 1 0 162 1 0 163 1 0 164 1 0 165 1 0 166 1 0 167 1 0 168 1 0 169 1 0 170 1 0 171 1 0 172 1 0 173 1 0 174 1 0 175 1 0 176 1 0 177 1 0 178 1 0 179 1 0 180 1 0 181 1 0 182 1 0 183 1 0 184 1 0 185 1 0 186 1 0 187 1 0 188 1 0 189 1 0 190 1 0 191 1 0 192 1 0 193 1 0 194 1 0 195 1 0 196 1 0 since IQOPT=1, 196 new q0 values will be read in from file ESP.Q0 (unit 3) -------------------------------- reading mult_mol constraint info -------------------------------- 1 1 2 1 1 2 2 2 1 3 2 3 1 4 2 4 1 5 2 5 1 6 2 6 1 7 2 7 1 8 2 8 1 9 2 9 1 10 2 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 2 20 1 21 2 21 1 22 2 22 1 23 2 23 1 24 2 24 1 25 2 25 1 26 2 26 1 27 2 27 1 28 2 28 1 29 2 29 1 30 2 30 1 31 2 31 1 32 2 32 1 33 2 33 1 34 2 34 1 35 2 35 1 36 2 36 1 37 2 37 1 38 2 38 1 39 2 39 1 40 2 40 1 41 2 41 1 42 2 42 1 43 2 43 1 44 2 44 1 45 2 45 1 46 2 46 1 47 2 47 1 48 2 48 1 49 2 49 1 50 2 50 1 51 2 51 1 52 2 52 1 53 2 53 1 54 2 54 1 55 2 55 1 56 2 56 1 57 2 57 1 58 2 58 1 59 2 59 1 60 2 60 1 61 2 61 1 62 2 62 1 63 2 63 1 64 2 64 1 65 2 65 1 66 2 66 1 67 2 67 1 68 2 68 1 69 2 69 1 70 2 70 1 71 2 71 1 72 2 72 1 73 2 73 1 74 2 74 1 75 2 75 1 76 2 76 1 77 2 77 1 78 2 78 1 79 2 79 1 80 2 80 1 81 2 81 1 82 2 82 1 83 2 83 1 84 2 84 1 85 2 85 1 86 2 86 1 87 2 87 1 88 2 88 1 89 2 89 1 90 2 90 1 91 2 91 1 92 2 92 1 93 2 93 1 94 2 94 1 95 2 95 1 96 2 96 1 97 2 97 1 98 2 98 -------------------- Atom Ivary -------------------- 16 0 16 0 8 0 8 0 8 0 8 0 8 0 7 0 7 0 7 0 7 0 7 0 7 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 6 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 16 1 16 2 8 3 8 4 8 5 8 6 8 7 7 8 7 9 7 10 7 11 7 12 7 13 6 14 6 15 6 16 6 17 6 18 6 19 6 20 6 21 6 22 6 23 6 24 6 25 6 26 6 27 6 28 6 29 6 30 6 31 6 32 6 33 6 34 6 35 6 36 6 37 6 38 6 39 6 40 6 41 6 42 6 43 6 44 6 45 6 46 6 47 6 48 6 49 6 50 1 51 1 52 1 53 1 54 1 55 1 56 1 57 1 58 1 59 1 60 1 61 1 62 1 63 1 64 1 65 1 66 1 67 1 68 1 69 1 70 1 71 1 72 1 73 1 74 1 75 1 76 1 77 1 78 1 79 1 80 1 81 1 82 1 83 1 84 1 85 1 86 1 87 1 88 1 89 1 90 1 91 1 92 1 93 1 94 1 95 1 96 1 97 1 98 ---------------------------------------------------------------------------- Total number of atoms = 196 Weight factor on initial charge restraints= 0.000500 There are 2 charge constraints Reading esp"s for molecule 1 total number of atoms = 98 total number of esp points = 16701 center X Y Z 1 0.1357002E+02 0.9465879E+01 -0.5995912E+00 2 -0.1744068E+02 0.3018053E+01 0.3990081E+00 3 -0.8016889E+01 -0.3573532E+01 0.2484672E+01 4 -0.2590708E+01 -0.3249376E+01 -0.3969218E+01 5 0.5717697E+01 -0.1381743E+01 -0.3505332E+01 6 0.9618350E+01 0.2654468E+01 0.5693253E+01 7 0.1066263E+02 0.2894665E+01 0.1535336E+01 8 -0.1292237E+02 0.1824767E+01 0.1198045E+01 9 -0.1107036E+02 -0.3548630E+01 -0.5084402E+00 10 -0.7168424E+01 -0.4995404E+01 -0.1407264E+01 11 -0.1149456E+01 -0.2842703E+01 0.8569340E-01 12 0.8497928E+01 -0.4503576E+00 0.2898913E+01 13 0.1488253E+02 0.6586680E+01 -0.4134537E+01 14 0.8662901E+00 -0.1109394E+01 -0.4767495E+00 15 0.2704217E+00 0.1412840E+01 0.8778287E+00 16 -0.1999631E+01 0.2811912E+01 -0.7970675E-01 17 -0.1716640E+01 0.4834562E+01 -0.1741966E+01 18 -0.3788400E+01 0.6183064E+01 -0.2677298E+01 19 -0.6117183E+01 0.5487912E+01 -0.2012522E+01 20 -0.6460136E+01 0.3359181E+01 -0.3358988E+00 21 -0.4333074E+01 0.2075080E+01 0.7117313E+00 22 -0.1422748E+02 -0.2960690E+00 0.1037242E+01 23 -0.1674093E+02 -0.4144736E-01 0.5384812E+00 24 -0.1444718E+02 0.3830401E+01 0.8884282E+00 25 -0.1331214E+02 0.6330076E+01 0.1149717E+01 26 -0.1272153E+02 0.7029297E+01 0.3951476E+01 27 -0.1302825E+02 -0.2757679E+01 0.1433270E+01 28 -0.1200952E+02 -0.4127460E+01 -0.2977658E+01 29 -0.8641216E+01 -0.4092077E+01 0.3150853E+00 30 -0.5816520E+01 -0.1033507E+02 -0.9353936E+00 31 -0.3936817E+01 -0.8233011E+01 -0.1686327E+01 32 -0.1215391E+01 -0.9172828E+01 -0.1018638E+01 33 -0.4611884E+01 -0.5775849E+01 -0.6789823E+00 34 -0.2722700E+01 -0.3809321E+01 -0.1765754E+01 35 0.3316267E+01 -0.2231950E+01 0.2947160E+00 36 0.5751523E+01 -0.7631337E+00 -0.7950191E+00 37 0.8323359E+01 -0.1634229E+01 0.3429191E+00 38 0.8572177E+01 -0.4345121E+01 0.4550630E+00 39 0.1136026E+02 -0.5301537E+01 0.8558115E+00 40 0.1226314E+02 -0.5901032E+01 0.3059771E+01 41 0.1463995E+02 -0.6800037E+01 0.3424136E+01 42 0.1621901E+02 -0.7173077E+01 0.1191512E+01 43 0.1529024E+02 -0.6417640E+01 -0.1061264E+01 44 0.9462739E+01 0.1743308E+01 0.3458839E+01 45 0.1172132E+02 0.5375560E+01 0.2117846E+01 46 0.1286821E+02 0.6257134E+01 -0.1905467E+00 47 0.1375508E+02 0.5101285E+01 -0.2309137E+01 48 0.1484721E+02 0.8789964E+01 -0.3501526E+01 49 -0.1470694E+02 0.8196352E+01 -0.2812158E+00 50 0.1293771E+02 -0.5636134E+01 -0.1176729E+01 51 -0.7671295E+01 -0.5139964E+01 -0.3127100E+01 52 -0.1296968E+01 -0.3429235E+01 0.1808766E+01 53 0.7765370E+01 -0.1399261E+01 0.4266399E+01 54 0.8814873E+00 -0.8290776E+00 -0.2251642E+01 55 -0.4561799E-02 0.1100363E+01 0.2583722E+01 56 0.1690023E+01 0.2510233E+01 0.6507687E+00 57 -0.9666704E-01 0.5250910E+01 -0.2370491E+01 58 -0.3628896E+01 0.7602143E+01 -0.3757692E+01 59 -0.7558348E+01 0.6309466E+01 -0.2663773E+01 60 -0.8125497E+01 0.2886073E+01 0.8024532E-01 61 -0.4541767E+01 0.6752407E+00 0.1734848E+01 62 -0.1791750E+02 -0.1427040E+01 0.4904519E+00 63 -0.1160716E+02 0.6266673E+01 0.3496314E+00 64 -0.1429844E+02 0.6833051E+01 0.4763833E+01 65 -0.1152355E+02 0.5916305E+01 0.4510050E+01 66 -0.1219765E+02 0.8720887E+01 0.3974275E+01 67 -0.1432910E+02 -0.4105025E+01 0.1483000E+01 68 -0.1225125E+02 -0.2800487E+01 0.3092170E+01 69 -0.1105367E+02 -0.3254358E+01 -0.4243289E+01 70 -0.1189388E+02 -0.5904570E+01 -0.3309689E+01 71 -0.1374444E+02 -0.3633868E+01 -0.3139920E+01 72 -0.7449884E+01 -0.1008514E+02 -0.1556365E+01 73 -0.5229102E+01 -0.1199987E+02 -0.1485720E+01 74 -0.5916016E+01 -0.1046290E+02 0.9116133E+00 75 -0.4053275E+01 -0.8132498E+01 -0.3509924E+01 76 -0.1015544E+01 -0.9330460E+01 0.6874785E+00 77 -0.8761280E+00 -0.1073301E+02 -0.1878951E+01 78 -0.1627432E-01 -0.7937476E+01 -0.1690194E+01 79 -0.4486790E+01 -0.5887288E+01 0.1091011E+01 80 0.3498104E+01 -0.2199924E+01 0.2086237E+01 81 0.3437969E+01 -0.3936985E+01 -0.2718012E+00 82 0.5503324E+01 0.9586731E+00 -0.5784584E+00 83 0.9597588E+01 -0.9752970E+00 -0.6871346E+00 84 0.7614498E+01 -0.5016253E+01 0.1761298E+01 85 0.8060481E+01 -0.5061357E+01 -0.1134130E+01 86 0.1123969E+02 -0.5747174E+01 0.4562685E+01 87 0.1538642E+02 -0.7273368E+01 0.4961767E+01 88 0.1783819E+02 -0.7878018E+01 0.1407993E+01 89 0.1635912E+02 -0.6510129E+01 -0.2605411E+01 90 0.1044220E+02 0.6422529E+01 0.2675106E+01 91 0.1299400E+02 0.5155970E+01 0.3369483E+01 92 0.1365440E+02 0.3327908E+01 -0.2409370E+01 93 0.1540805E+02 0.1012515E+02 -0.4547401E+01 94 -0.1385576E+02 0.9746626E+01 -0.2415693E+00 95 -0.1464704E+02 0.7582312E+01 -0.2051515E+01 96 -0.1630396E+02 0.8217967E+01 0.2805752E+00 97 0.1222870E+02 -0.5194647E+01 -0.2750863E+01 98 0.5835701E+01 -0.1025996E+01 -0.5357515E+01