Reading parm file (fxa-strip.parm7) title: default_name Parameter topology includes 10-12 terms: These are assumed to be zero here (e.g. from TIP3P water) mm_options: cut=1.000000e+19 mm_options: rism=1 mm_options: ntpr_rism=1 mm_options: xvvfile=cTIP3P_pse3.xvv mm_options: guvfile=g mm_options: exchemfile=exchem mm_options: solvenefile=solvene mm_options: entropyfile=entropy mm_options: exchemUCfile=exchemUC mm_options: potUVfile=potUV mm_options: molReconstruct=1 mm_options: volfmt=dx mm_options: rst=(null) mm_options: closure=kh,pse2,pse3 mm_options: closureOrder=1 mm_options: buffer=24 mm_options: solvcut=999999 mm_options: grdspcx=0.5 mm_options: grdspcy=0.5 mm_options: grdspcz=0.5 mm_options: solvboxx=0 mm_options: solvboxy=0 mm_options: solvboxz=0 mm_options: ngx=0 mm_options: ngy=0 mm_options: ngz=0 mm_options: tolerance=0.01,1e-06 mm_options: mdiis_del=0.7 mm_options: mdiis_restart=100 mm_options: mdiis_nvec=10 mm_options: mdiis_method=2 mm_options: maxstep=10000 mm_options: npropagate=5 mm_options: centering=3 mm_options: zerofrc=1 mm_options: apply_rism_force=0 mm_options: polarDecomp=0 mm_options: entropicDecomp=1 mm_options: gfCorrection=0 mm_options: pcplusCorrection=0 mm_options: ntwrism=1 mm_options: verbose=2 mm_options: progress=1 mm_options: asympCorr=1 mm_options: selftest=0 mm_options: saveprogress=0 mm_options: uccoeff=0.0327564,-3.26166,-0.000507492,0.0100166 mm_options: treeDCF=1 mm_options: treeTCF=1 mm_options: treeCoulomb=0 mm_options: treeDCFMAC=0.1 mm_options: treeTCFMAC=0.1 mm_options: treeCoulombMAC=0.1 mm_options: treeDCFOrder=2 mm_options: treeTCFOrder=2 mm_options: treeCoulombOrder=2 mm_options: treeDCFN0=500 mm_options: treeTCFN0=500 mm_options: treeCoulombN0=500 mm_options: asympKSpaceTolerance=-1 mm_options: chargeSmear=1 mm_options: ljTolerance=-1 mm_options: biasPotential=0 |solutePotentialEnergy [kcal/mol] Total LJ Coulomb Bond Angle Dihedral H-Bond LJ-14 Coulomb-14 Restraints 3D-RISM |rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV |rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 |rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 |rism_excessParticlesBox [#] ExNum_O ExNum_H1 |rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_excessParticles [#] ExNum_O ExNum_H1 |rism_excessCharge [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 |rism_-TS [kcal/mol] Total -TS_O -TS_H1 |rism_-TS_UC [kcal/mol] Total |rism_solvationEnergy [kcal/mol] Total SolvEne_O SolvEne_H1 |rism_solvationEnergyUC [kcal/mol] Total |rism_partialMolarVolume_dT [A^3/K] PMV_dT |rism_excessParticles_dT [#/K] ExNum_dT_O ExNum_dT_H1 |rism_excessCharge_dT [e/K] Total ExChg_dT_O ExChg_dT_H1 |rism_KirkwoodBuff_dT [A^3/K] KB_dT_O KB_dT_H1 |rism_DCFintegral_dT [A^3/K] DCFI_dT_O DCFI_dT_H1 Processing NetCDF trajectory: fxa-strip.nc Frame: 1 of 1 |FULL RISM!!! |Setting solvent box from buffer. ||Setting solvation box to |grid size: 192 X 216 X 192 |box size [A]: 96.000 X 108.000 X 96.000 |grid spacing [A]: 0.500 X 0.500 X 0.500 |effective buffer [A]: 23.747, 27.567, 26.371 |Setting Lennard-Jones cutoff to fit inside solvent box : 23.747 |Switching to KH closure |Using KH closure Step= 1 Resid= 1.60 IS= 1 Step= 2 Resid= 0.584 IS= 2 Step= 3 Resid= 0.375 IS= 3 Step= 4 Resid= 0.230 IS= 4 Step= 5 Resid= 0.176 IS= 5 Step= 6 Resid= 0.125 IS= 6 Step= 7 Resid= 0.100 IS= 7 Step= 8 Resid= 8.259E-02 IS= 8 Step= 9 Resid= 6.956E-02 IS= 9 Step= 10 Resid= 5.837E-02 IS= 10 Step= 11 Resid= 4.934E-02 IS= 10 Step= 12 Resid= 4.228E-02 IS= 10 Step= 13 Resid= 3.675E-02 IS= 10 Step= 14 Resid= 3.251E-02 IS= 10 Step= 15 Resid= 2.915E-02 IS= 10 Step= 16 Resid= 2.632E-02 IS= 10 Step= 17 Resid= 2.362E-02 IS= 10 Step= 18 Resid= 2.151E-02 IS= 10 Step= 19 Resid= 1.958E-02 IS= 10 Step= 20 Resid= 1.805E-02 IS= 10 Step= 21 Resid= 1.668E-02 IS= 10 Step= 22 Resid= 1.553E-02 IS= 10 Step= 23 Resid= 1.459E-02 IS= 10 Step= 24 Resid= 1.381E-02 IS= 10 Step= 25 Resid= 1.313E-02 IS= 10 Step= 26 Resid= 1.247E-02 IS= 10 Step= 27 Resid= 1.177E-02 IS= 10 Step= 28 Resid= 1.110E-02 IS= 10 Step= 29 Resid= 1.047E-02 IS= 10 Step= 30 Resid= 9.923E-03 IS= 10 |RXRISM converged in 30 steps |Switching to PSE2 closure |Using PSE2 closure Step= 1 Resid= 0.255 IS= 1 Step= 2 Resid= 8.841E-02 IS= 2 Step= 3 Resid= 7.409E-02 IS= 3 Step= 4 Resid= 3.826E-02 IS= 4 Step= 5 Resid= 2.276E-02 IS= 5 Step= 6 Resid= 1.558E-02 IS= 6 Step= 7 Resid= 1.395E-02 IS= 7 Step= 8 Resid= 1.248E-02 IS= 8 Step= 9 Resid= 1.162E-02 IS= 9 Step= 10 Resid= 1.096E-02 IS= 10 Step= 11 Resid= 1.043E-02 IS= 10 Step= 12 Resid= 9.850E-03 IS= 10 |RXRISM converged in 12 steps |Switching to PSE3 closure |Using PSE3 closure Step= 1 Resid= 0.177 IS= 1 Step= 2 Resid= 9.397E-02 IS= 2 Step= 3 Resid= 0.226 IS= 3 Step= 4 Resid= 0.222 IS= 4 Step= 5 Resid= 0.368 IS= 5 Step= 6 Resid= 0.358 IS= 6 Step= 7 Resid= 0.323 IS= 7 Step= 8 Resid= 0.196 IS= 8 Step= 9 Resid= 0.180 IS= 9 Step= 10 Resid= 0.183 IS= 10 Step= 11 Resid= 0.169 IS= 10 Step= 12 Resid= 0.123 IS= 10 Step= 13 Resid= 0.138 IS= 10 Step= 14 Resid= 0.212 IS= 10 Step= 15 Resid= 0.146 IS= 10 Step= 16 Resid= 0.108 IS= 10 Step= 17 Resid= 0.111 IS= 10 Step= 18 Resid= 9.717E-02 IS= 10 Step= 19 Resid= 7.344E-02 IS= 10 Step= 20 Resid= 5.247E-02 IS= 10 Step= 21 Resid= 3.610E-02 IS= 10 Step= 22 Resid= 3.052E-02 IS= 10 Step= 23 Resid= 4.110E-02 IS= 10 Step= 24 Resid= 3.434E-02 IS= 10 Step= 25 Resid= 3.466E-02 IS= 10 Step= 26 Resid= 3.169E-02 IS= 10 Step= 27 Resid= 4.170E-02 IS= 10 Step= 28 Resid= 2.101E-02 IS= 10 Step= 29 Resid= 1.866E-02 IS= 10 Step= 30 Resid= 1.502E-02 IS= 10 Step= 31 Resid= 1.527E-02 IS= 10 Step= 32 Resid= 1.452E-02 IS= 10 Step= 33 Resid= 1.740E-02 IS= 10 Step= 34 Resid= 1.746E-02 IS= 10 Step= 35 Resid= 1.746E-02 IS= 10 Step= 36 Resid= 1.495E-02 IS= 10 Step= 37 Resid= 1.400E-02 IS= 10 Step= 38 Resid= 1.203E-02 IS= 10 Step= 39 Resid= 1.176E-02 IS= 10 Step= 40 Resid= 1.031E-02 IS= 10 Step= 41 Resid= 1.008E-02 IS= 10 Step= 42 Resid= 1.017E-02 IS= 10 Step= 43 Resid= 9.572E-03 IS= 10 Step= 44 Resid= 9.742E-03 IS= 10 Step= 45 Resid= 9.152E-03 IS= 10 Step= 46 Resid= 8.944E-03 IS= 10 Step= 47 Resid= 9.020E-03 IS= 10 Step= 48 Resid= 8.911E-03 IS= 10 Step= 49 Resid= 8.583E-03 IS= 10 Step= 50 Resid= 8.676E-03 IS= 10 Step= 51 Resid= 8.762E-03 IS= 10 Step= 52 Resid= 8.610E-03 IS= 10 Step= 53 Resid= 7.876E-03 IS= 10 Step= 54 Resid= 7.747E-03 IS= 10 Step= 55 Resid= 7.570E-03 IS= 10 Step= 56 Resid= 7.338E-03 IS= 10 Step= 57 Resid= 7.093E-03 IS= 10 Step= 58 Resid= 7.072E-03 IS= 10 Step= 59 Resid= 6.843E-03 IS= 10 Step= 60 Resid= 6.816E-03 IS= 10 Step= 61 Resid= 6.639E-03 IS= 10 Step= 62 Resid= 6.726E-03 IS= 10 Step= 63 Resid= 6.665E-03 IS= 10 Step= 64 Resid= 6.489E-03 IS= 10 Step= 65 Resid= 6.479E-03 IS= 10 Step= 66 Resid= 6.199E-03 IS= 10 Step= 67 Resid= 6.496E-03 IS= 10 Step= 68 Resid= 6.132E-03 IS= 10 Step= 69 Resid= 6.382E-03 IS= 10 Step= 70 Resid= 6.171E-03 IS= 10 Step= 71 Resid= 5.626E-03 IS= 10 Step= 72 Resid= 5.450E-03 IS= 10 Step= 73 Resid= 5.364E-03 IS= 10 Step= 74 Resid= 5.162E-03 IS= 10 Step= 75 Resid= 4.992E-03 IS= 10 Step= 76 Resid= 4.905E-03 IS= 10 Step= 77 Resid= 4.737E-03 IS= 10 Step= 78 Resid= 4.861E-03 IS= 10 Step= 79 Resid= 4.674E-03 IS= 10 Step= 80 Resid= 4.648E-03 IS= 10 Step= 81 Resid= 4.512E-03 IS= 10 Step= 82 Resid= 4.333E-03 IS= 10 Step= 83 Resid= 4.253E-03 IS= 10 Step= 84 Resid= 4.108E-03 IS= 10 Step= 85 Resid= 3.976E-03 IS= 10 Step= 86 Resid= 4.102E-03 IS= 10 Step= 87 Resid= 3.936E-03 IS= 10 Step= 88 Resid= 3.777E-03 IS= 10 Step= 89 Resid= 3.731E-03 IS= 10 Step= 90 Resid= 3.638E-03 IS= 10 Step= 91 Resid= 3.546E-03 IS= 10 Step= 92 Resid= 3.500E-03 IS= 10 Step= 93 Resid= 3.525E-03 IS= 10 Step= 94 Resid= 3.446E-03 IS= 10 Step= 95 Resid= 3.372E-03 IS= 10 Step= 96 Resid= 3.264E-03 IS= 10 Step= 97 Resid= 3.318E-03 IS= 10 Step= 98 Resid= 3.311E-03 IS= 10 Step= 99 Resid= 3.148E-03 IS= 10 Step= 100 Resid= 3.059E-03 IS= 10 Step= 101 Resid= 3.083E-03 IS= 10 Step= 102 Resid= 3.120E-03 IS= 10 Step= 103 Resid= 2.981E-03 IS= 10 Step= 104 Resid= 2.971E-03 IS= 10 Step= 105 Resid= 2.930E-03 IS= 10 Step= 106 Resid= 2.873E-03 IS= 10 Step= 107 Resid= 2.828E-03 IS= 10 Step= 108 Resid= 2.766E-03 IS= 10 Step= 109 Resid= 2.691E-03 IS= 10 Step= 110 Resid= 2.624E-03 IS= 10 Step= 111 Resid= 2.611E-03 IS= 10 Step= 112 Resid= 2.602E-03 IS= 10 Step= 113 Resid= 2.539E-03 IS= 10 Step= 114 Resid= 2.485E-03 IS= 10 Step= 115 Resid= 2.387E-03 IS= 10 Step= 116 Resid= 2.356E-03 IS= 10 Step= 117 Resid= 2.432E-03 IS= 10 Step= 118 Resid= 2.387E-03 IS= 10 Step= 119 Resid= 2.396E-03 IS= 10 Step= 120 Resid= 2.317E-03 IS= 10 Step= 121 Resid= 2.282E-03 IS= 10 Step= 122 Resid= 2.206E-03 IS= 10 Step= 123 Resid= 2.202E-03 IS= 10 Step= 124 Resid= 2.259E-03 IS= 10 Step= 125 Resid= 2.233E-03 IS= 10 Step= 126 Resid= 2.190E-03 IS= 10 Step= 127 Resid= 2.084E-03 IS= 10 Step= 128 Resid= 2.047E-03 IS= 10 Step= 129 Resid= 1.997E-03 IS= 10 Step= 130 Resid= 1.959E-03 IS= 10 Step= 131 Resid= 1.904E-03 IS= 10 Step= 132 Resid= 1.890E-03 IS= 10 Step= 133 Resid= 1.895E-03 IS= 10 Step= 134 Resid= 1.807E-03 IS= 10 Step= 135 Resid= 1.790E-03 IS= 10 Step= 136 Resid= 1.778E-03 IS= 10 Step= 137 Resid= 1.794E-03 IS= 10 Step= 138 Resid= 1.771E-03 IS= 10 Step= 139 Resid= 1.756E-03 IS= 10 Step= 140 Resid= 1.681E-03 IS= 10 Step= 141 Resid= 1.660E-03 IS= 10 Step= 142 Resid= 1.633E-03 IS= 10 Step= 143 Resid= 1.606E-03 IS= 10 Step= 144 Resid= 1.599E-03 IS= 10 Step= 145 Resid= 1.576E-03 IS= 10 Step= 146 Resid= 1.548E-03 IS= 10 Step= 147 Resid= 1.523E-03 IS= 10 Step= 148 Resid= 1.534E-03 IS= 10 Step= 149 Resid= 1.477E-03 IS= 10 Step= 150 Resid= 1.461E-03 IS= 10 Step= 151 Resid= 1.424E-03 IS= 10 Step= 152 Resid= 1.410E-03 IS= 10 Step= 153 Resid= 1.397E-03 IS= 10 Step= 154 Resid= 1.390E-03 IS= 10 Step= 155 Resid= 1.383E-03 IS= 10 Step= 156 Resid= 1.364E-03 IS= 10 Step= 157 Resid= 1.343E-03 IS= 10 Step= 158 Resid= 1.336E-03 IS= 10 Step= 159 Resid= 1.334E-03 IS= 10 Step= 160 Resid= 1.324E-03 IS= 10 Step= 161 Resid= 1.323E-03 IS= 10 Step= 162 Resid= 1.307E-03 IS= 10 Step= 163 Resid= 1.296E-03 IS= 10 Step= 164 Resid= 1.281E-03 IS= 10 Step= 165 Resid= 1.241E-03 IS= 10 Step= 166 Resid= 1.272E-03 IS= 10 Step= 167 Resid= 1.262E-03 IS= 10 Step= 168 Resid= 1.261E-03 IS= 10 Step= 169 Resid= 1.241E-03 IS= 10 Step= 170 Resid= 1.205E-03 IS= 10 Step= 171 Resid= 1.215E-03 IS= 10 Step= 172 Resid= 1.199E-03 IS= 10 Step= 173 Resid= 1.163E-03 IS= 10 Step= 174 Resid= 1.152E-03 IS= 10 Step= 175 Resid= 1.150E-03 IS= 10 Step= 176 Resid= 1.133E-03 IS= 10 Step= 177 Resid= 1.127E-03 IS= 10 Step= 178 Resid= 1.123E-03 IS= 10 Step= 179 Resid= 1.109E-03 IS= 10 Step= 180 Resid= 1.098E-03 IS= 10 Step= 181 Resid= 1.086E-03 IS= 10 Step= 182 Resid= 1.072E-03 IS= 10 Step= 183 Resid= 1.059E-03 IS= 10 Step= 184 Resid= 1.043E-03 IS= 10 Step= 185 Resid= 1.034E-03 IS= 10 Step= 186 Resid= 1.035E-03 IS= 10 Step= 187 Resid= 1.005E-03 IS= 10 Step= 188 Resid= 1.002E-03 IS= 10 Step= 189 Resid= 9.855E-04 IS= 10 Step= 190 Resid= 9.688E-04 IS= 10 Step= 191 Resid= 9.533E-04 IS= 10 Step= 192 Resid= 9.477E-04 IS= 10 Step= 193 Resid= 9.363E-04 IS= 10 Step= 194 Resid= 9.171E-04 IS= 10 Step= 195 Resid= 8.807E-04 IS= 10 Step= 196 Resid= 8.738E-04 IS= 10 Step= 197 Resid= 8.504E-04 IS= 10 Step= 198 Resid= 8.574E-04 IS= 10 Step= 199 Resid= 8.479E-04 IS= 10 Step= 200 Resid= 8.385E-04 IS= 10 Step= 201 Resid= 8.306E-04 IS= 10 Step= 202 Resid= 8.114E-04 IS= 10 Step= 203 Resid= 8.167E-04 IS= 10 Step= 204 Resid= 8.337E-04 IS= 10 Step= 205 Resid= 8.120E-04 IS= 10 Step= 206 Resid= 8.198E-04 IS= 10 Step= 207 Resid= 8.099E-04 IS= 10 Step= 208 Resid= 7.316E-04 IS= 10 Step= 209 Resid= 7.321E-04 IS= 10 Step= 210 Resid= 6.987E-04 IS= 10 Step= 211 Resid= 6.844E-04 IS= 10 Step= 212 Resid= 6.768E-04 IS= 10 Step= 213 Resid= 6.713E-04 IS= 10 Step= 214 Resid= 6.412E-04 IS= 10 Step= 215 Resid= 6.232E-04 IS= 10 Step= 216 Resid= 6.098E-04 IS= 10 Step= 217 Resid= 5.969E-04 IS= 10 Step= 218 Resid= 5.867E-04 IS= 10 Step= 219 Resid= 5.750E-04 IS= 10 Step= 220 Resid= 5.663E-04 IS= 10 Step= 221 Resid= 5.591E-04 IS= 10 Step= 222 Resid= 5.535E-04 IS= 10 Step= 223 Resid= 5.517E-04 IS= 10 Step= 224 Resid= 5.412E-04 IS= 10 Step= 225 Resid= 5.349E-04 IS= 10 Step= 226 Resid= 5.323E-04 IS= 10 Step= 227 Resid= 5.229E-04 IS= 10 Step= 228 Resid= 5.125E-04 IS= 10 Step= 229 Resid= 5.046E-04 IS= 10 Step= 230 Resid= 5.008E-04 IS= 10 Step= 231 Resid= 4.953E-04 IS= 10 Step= 232 Resid= 4.916E-04 IS= 10 Step= 233 Resid= 4.883E-04 IS= 10 Step= 234 Resid= 4.809E-04 IS= 10 Step= 235 Resid= 4.728E-04 IS= 10 Step= 236 Resid= 4.695E-04 IS= 10 Step= 237 Resid= 4.728E-04 IS= 10 Step= 238 Resid= 4.662E-04 IS= 10 Step= 239 Resid= 4.659E-04 IS= 10 Step= 240 Resid= 4.596E-04 IS= 10 Step= 241 Resid= 4.546E-04 IS= 10 Step= 242 Resid= 4.540E-04 IS= 10 Step= 243 Resid= 4.517E-04 IS= 10 Step= 244 Resid= 4.550E-04 IS= 10 Step= 245 Resid= 4.542E-04 IS= 10 Step= 246 Resid= 4.491E-04 IS= 10 Step= 247 Resid= 4.423E-04 IS= 10 Step= 248 Resid= 4.265E-04 IS= 10 Step= 249 Resid= 4.235E-04 IS= 10 Step= 250 Resid= 4.153E-04 IS= 10 Step= 251 Resid= 4.141E-04 IS= 10 Step= 252 Resid= 4.120E-04 IS= 10 Step= 253 Resid= 4.080E-04 IS= 10 Step= 254 Resid= 4.024E-04 IS= 10 Step= 255 Resid= 4.005E-04 IS= 10 Step= 256 Resid= 3.999E-04 IS= 10 Step= 257 Resid= 3.953E-04 IS= 10 Step= 258 Resid= 3.888E-04 IS= 10 Step= 259 Resid= 3.944E-04 IS= 10 Step= 260 Resid= 3.933E-04 IS= 10 Step= 261 Resid= 3.736E-04 IS= 10 Step= 262 Resid= 3.727E-04 IS= 10 Step= 263 Resid= 3.686E-04 IS= 10 Step= 264 Resid= 3.650E-04 IS= 10 Step= 265 Resid= 3.644E-04 IS= 10 Step= 266 Resid= 3.612E-04 IS= 10 Step= 267 Resid= 3.586E-04 IS= 10 Step= 268 Resid= 3.565E-04 IS= 10 Step= 269 Resid= 3.544E-04 IS= 10 Step= 270 Resid= 3.526E-04 IS= 10 Step= 271 Resid= 3.525E-04 IS= 10 Step= 272 Resid= 3.502E-04 IS= 10 Step= 273 Resid= 3.476E-04 IS= 10 Step= 274 Resid= 3.460E-04 IS= 10 Step= 275 Resid= 3.396E-04 IS= 10 Step= 276 Resid= 3.388E-04 IS= 10 Step= 277 Resid= 3.351E-04 IS= 10 Step= 278 Resid= 3.352E-04 IS= 10 Step= 279 Resid= 3.357E-04 IS= 10 Step= 280 Resid= 3.341E-04 IS= 10 Step= 281 Resid= 3.272E-04 IS= 10 Step= 282 Resid= 3.192E-04 IS= 10 Step= 283 Resid= 3.197E-04 IS= 10 Step= 284 Resid= 3.173E-04 IS= 10 Step= 285 Resid= 3.108E-04 IS= 10 Step= 286 Resid= 3.091E-04 IS= 10 Step= 287 Resid= 3.080E-04 IS= 10 Step= 288 Resid= 3.065E-04 IS= 10 Step= 289 Resid= 3.034E-04 IS= 10 Step= 290 Resid= 3.002E-04 IS= 10 Step= 291 Resid= 2.959E-04 IS= 10 Step= 292 Resid= 2.968E-04 IS= 10 Step= 293 Resid= 2.935E-04 IS= 10 Step= 294 Resid= 2.918E-04 IS= 10 Step= 295 Resid= 2.889E-04 IS= 10 Step= 296 Resid= 2.854E-04 IS= 10 Step= 297 Resid= 2.818E-04 IS= 10 Step= 298 Resid= 2.819E-04 IS= 10 Step= 299 Resid= 2.785E-04 IS= 10 Step= 300 Resid= 2.774E-04 IS= 10 Step= 301 Resid= 2.731E-04 IS= 10 Step= 302 Resid= 2.735E-04 IS= 10 Step= 303 Resid= 2.743E-04 IS= 10 Step= 304 Resid= 2.699E-04 IS= 10 Step= 305 Resid= 2.671E-04 IS= 10 Step= 306 Resid= 2.589E-04 IS= 10 Step= 307 Resid= 2.526E-04 IS= 10 Step= 308 Resid= 2.487E-04 IS= 10 Step= 309 Resid= 2.519E-04 IS= 10 Step= 310 Resid= 2.480E-04 IS= 10 Step= 311 Resid= 2.456E-04 IS= 10 Step= 312 Resid= 2.408E-04 IS= 10 Step= 313 Resid= 2.426E-04 IS= 10 Step= 314 Resid= 2.443E-04 IS= 10 Step= 315 Resid= 2.411E-04 IS= 10 Step= 316 Resid= 2.317E-04 IS= 10 Step= 317 Resid= 2.274E-04 IS= 10 Step= 318 Resid= 2.290E-04 IS= 10 Step= 319 Resid= 2.208E-04 IS= 10 Step= 320 Resid= 2.193E-04 IS= 10 Step= 321 Resid= 2.175E-04 IS= 10 Step= 322 Resid= 2.171E-04 IS= 10 Step= 323 Resid= 2.144E-04 IS= 10 Step= 324 Resid= 2.080E-04 IS= 10 Step= 325 Resid= 2.073E-04 IS= 10 Step= 326 Resid= 2.044E-04 IS= 10 Step= 327 Resid= 2.022E-04 IS= 10 Step= 328 Resid= 1.998E-04 IS= 10 Step= 329 Resid= 1.975E-04 IS= 10 Step= 330 Resid= 1.935E-04 IS= 10 Step= 331 Resid= 1.902E-04 IS= 10 Step= 332 Resid= 1.933E-04 IS= 10 Step= 333 Resid= 1.853E-04 IS= 10 Step= 334 Resid= 1.839E-04 IS= 10 Step= 335 Resid= 1.806E-04 IS= 10 Step= 336 Resid= 1.778E-04 IS= 10 Step= 337 Resid= 1.769E-04 IS= 10 Step= 338 Resid= 1.764E-04 IS= 10 Step= 339 Resid= 1.753E-04 IS= 10 Step= 340 Resid= 1.659E-04 IS= 10 Step= 341 Resid= 1.576E-04 IS= 10 Step= 342 Resid= 1.591E-04 IS= 10 Step= 343 Resid= 1.587E-04 IS= 10 Step= 344 Resid= 1.517E-04 IS= 10 Step= 345 Resid= 1.490E-04 IS= 10 Step= 346 Resid= 1.472E-04 IS= 10 Step= 347 Resid= 1.447E-04 IS= 10 Step= 348 Resid= 1.422E-04 IS= 10 Step= 349 Resid= 1.429E-04 IS= 10 Step= 350 Resid= 1.397E-04 IS= 10 Step= 351 Resid= 1.395E-04 IS= 10 Step= 352 Resid= 1.340E-04 IS= 10 Step= 353 Resid= 1.301E-04 IS= 10 Step= 354 Resid= 1.258E-04 IS= 10 Step= 355 Resid= 1.238E-04 IS= 10 Step= 356 Resid= 1.219E-04 IS= 10 Step= 357 Resid= 1.203E-04 IS= 10 Step= 358 Resid= 1.181E-04 IS= 10 Step= 359 Resid= 1.150E-04 IS= 10 Step= 360 Resid= 1.141E-04 IS= 10 Step= 361 Resid= 1.102E-04 IS= 10 Step= 362 Resid= 1.087E-04 IS= 10 Step= 363 Resid= 1.055E-04 IS= 10 Step= 364 Resid= 1.054E-04 IS= 10 Step= 365 Resid= 1.025E-04 IS= 10 Step= 366 Resid= 1.014E-04 IS= 10 Step= 367 Resid= 9.929E-05 IS= 10 Step= 368 Resid= 9.844E-05 IS= 10 Step= 369 Resid= 9.627E-05 IS= 10 Step= 370 Resid= 9.625E-05 IS= 10 Step= 371 Resid= 9.295E-05 IS= 10 Step= 372 Resid= 9.351E-05 IS= 10 Step= 373 Resid= 9.091E-05 IS= 10 Step= 374 Resid= 8.717E-05 IS= 10 Step= 375 Resid= 8.526E-05 IS= 10 Step= 376 Resid= 8.456E-05 IS= 10 Step= 377 Resid= 8.289E-05 IS= 10 Step= 378 Resid= 8.263E-05 IS= 10 Step= 379 Resid= 8.294E-05 IS= 10 Step= 380 Resid= 8.165E-05 IS= 10 Step= 381 Resid= 8.061E-05 IS= 10 Step= 382 Resid= 7.979E-05 IS= 10 Step= 383 Resid= 8.106E-05 IS= 10 Step= 384 Resid= 7.716E-05 IS= 10 Step= 385 Resid= 7.559E-05 IS= 10 Step= 386 Resid= 7.404E-05 IS= 10 Step= 387 Resid= 7.327E-05 IS= 10 Step= 388 Resid= 7.155E-05 IS= 10 Step= 389 Resid= 7.087E-05 IS= 10 Step= 390 Resid= 6.965E-05 IS= 10 Step= 391 Resid= 6.891E-05 IS= 10 Step= 392 Resid= 6.809E-05 IS= 10 Step= 393 Resid= 6.774E-05 IS= 10 Step= 394 Resid= 6.612E-05 IS= 10 Step= 395 Resid= 6.458E-05 IS= 10 Step= 396 Resid= 6.570E-05 IS= 10 Step= 397 Resid= 6.486E-05 IS= 10 Step= 398 Resid= 6.415E-05 IS= 10 Step= 399 Resid= 6.331E-05 IS= 10 Step= 400 Resid= 6.237E-05 IS= 10 Step= 401 Resid= 6.196E-05 IS= 10 Step= 402 Resid= 6.221E-05 IS= 10 Step= 403 Resid= 6.087E-05 IS= 10 Step= 404 Resid= 6.101E-05 IS= 10 Step= 405 Resid= 5.924E-05 IS= 10 Step= 406 Resid= 5.850E-05 IS= 10 Step= 407 Resid= 5.825E-05 IS= 10 Step= 408 Resid= 5.756E-05 IS= 10 Step= 409 Resid= 5.713E-05 IS= 10 Step= 410 Resid= 5.828E-05 IS= 10 Step= 411 Resid= 5.834E-05 IS= 10 Step= 412 Resid= 5.773E-05 IS= 10 Step= 413 Resid= 5.769E-05 IS= 10 Step= 414 Resid= 5.769E-05 IS= 10 Step= 415 Resid= 5.788E-05 IS= 10 Step= 416 Resid= 5.774E-05 IS= 10 Step= 417 Resid= 5.647E-05 IS= 10 Step= 418 Resid= 5.606E-05 IS= 10 Step= 419 Resid= 5.563E-05 IS= 10 Step= 420 Resid= 5.525E-05 IS= 10 Step= 421 Resid= 5.563E-05 IS= 10 Step= 422 Resid= 5.374E-05 IS= 10 Step= 423 Resid= 5.305E-05 IS= 10 Step= 424 Resid= 5.239E-05 IS= 10 Step= 425 Resid= 5.105E-05 IS= 10 Step= 426 Resid= 5.025E-05 IS= 10 Step= 427 Resid= 4.956E-05 IS= 10 Step= 428 Resid= 4.914E-05 IS= 10 Step= 429 Resid= 4.870E-05 IS= 10 Step= 430 Resid= 4.849E-05 IS= 10 Step= 431 Resid= 4.779E-05 IS= 10 Step= 432 Resid= 4.747E-05 IS= 10 Step= 433 Resid= 4.688E-05 IS= 10 Step= 434 Resid= 4.593E-05 IS= 10 Step= 435 Resid= 4.528E-05 IS= 10 Step= 436 Resid= 4.456E-05 IS= 10 Step= 437 Resid= 4.410E-05 IS= 10 Step= 438 Resid= 4.361E-05 IS= 10 Step= 439 Resid= 4.333E-05 IS= 10 Step= 440 Resid= 4.302E-05 IS= 10 Step= 441 Resid= 4.252E-05 IS= 10 Step= 442 Resid= 4.185E-05 IS= 10 Step= 443 Resid= 4.141E-05 IS= 10 Step= 444 Resid= 4.091E-05 IS= 10 Step= 445 Resid= 4.066E-05 IS= 10 Step= 446 Resid= 4.006E-05 IS= 10 Step= 447 Resid= 3.992E-05 IS= 10 Step= 448 Resid= 3.958E-05 IS= 10 Step= 449 Resid= 3.918E-05 IS= 10 Step= 450 Resid= 3.902E-05 IS= 10 Step= 451 Resid= 3.918E-05 IS= 10 Step= 452 Resid= 3.947E-05 IS= 10 Step= 453 Resid= 3.855E-05 IS= 10 Step= 454 Resid= 3.741E-05 IS= 10 Step= 455 Resid= 3.670E-05 IS= 10 Step= 456 Resid= 3.653E-05 IS= 10 Step= 457 Resid= 3.624E-05 IS= 10 Step= 458 Resid= 3.568E-05 IS= 10 Step= 459 Resid= 3.565E-05 IS= 10 Step= 460 Resid= 3.535E-05 IS= 10 Step= 461 Resid= 3.476E-05 IS= 10 Step= 462 Resid= 3.395E-05 IS= 10 Step= 463 Resid= 3.475E-05 IS= 10 Step= 464 Resid= 3.341E-05 IS= 10 Step= 465 Resid= 3.419E-05 IS= 10 Step= 466 Resid= 3.426E-05 IS= 10 Step= 467 Resid= 3.319E-05 IS= 10 Step= 468 Resid= 3.206E-05 IS= 10 Step= 469 Resid= 3.126E-05 IS= 10 Step= 470 Resid= 3.005E-05 IS= 10 Step= 471 Resid= 2.963E-05 IS= 10 Step= 472 Resid= 2.971E-05 IS= 10 Step= 473 Resid= 2.920E-05 IS= 10 Step= 474 Resid= 2.870E-05 IS= 10 Step= 475 Resid= 2.843E-05 IS= 10 Step= 476 Resid= 2.771E-05 IS= 10 Step= 477 Resid= 2.761E-05 IS= 10 Step= 478 Resid= 2.744E-05 IS= 10 Step= 479 Resid= 2.701E-05 IS= 10 Step= 480 Resid= 2.667E-05 IS= 10 Step= 481 Resid= 2.646E-05 IS= 10 Step= 482 Resid= 2.625E-05 IS= 10 Step= 483 Resid= 2.614E-05 IS= 10 Step= 484 Resid= 2.561E-05 IS= 10 Step= 485 Resid= 2.641E-05 IS= 10 Step= 486 Resid= 2.601E-05 IS= 10 Step= 487 Resid= 2.516E-05 IS= 10 Step= 488 Resid= 2.481E-05 IS= 10 Step= 489 Resid= 2.445E-05 IS= 10 Step= 490 Resid= 2.400E-05 IS= 10 Step= 491 Resid= 2.385E-05 IS= 10 Step= 492 Resid= 2.383E-05 IS= 10 Step= 493 Resid= 2.362E-05 IS= 10 Step= 494 Resid= 2.305E-05 IS= 10 Step= 495 Resid= 2.268E-05 IS= 10 Step= 496 Resid= 2.216E-05 IS= 10 Step= 497 Resid= 2.180E-05 IS= 10 Step= 498 Resid= 2.147E-05 IS= 10 Step= 499 Resid= 2.123E-05 IS= 10 Step= 500 Resid= 2.103E-05 IS= 10 Step= 501 Resid= 2.086E-05 IS= 10 Step= 502 Resid= 2.061E-05 IS= 10 Step= 503 Resid= 2.058E-05 IS= 10 Step= 504 Resid= 2.021E-05 IS= 10 Step= 505 Resid= 1.986E-05 IS= 10 Step= 506 Resid= 2.052E-05 IS= 10 Step= 507 Resid= 2.014E-05 IS= 10 Step= 508 Resid= 1.974E-05 IS= 10 Step= 509 Resid= 1.968E-05 IS= 10 Step= 510 Resid= 1.924E-05 IS= 10 Step= 511 Resid= 1.892E-05 IS= 10 Step= 512 Resid= 1.842E-05 IS= 10 Step= 513 Resid= 1.812E-05 IS= 10 Step= 514 Resid= 1.813E-05 IS= 10 Step= 515 Resid= 1.802E-05 IS= 10 Step= 516 Resid= 1.788E-05 IS= 10 Step= 517 Resid= 1.765E-05 IS= 10 Step= 518 Resid= 1.745E-05 IS= 10 Step= 519 Resid= 1.732E-05 IS= 10 Step= 520 Resid= 1.733E-05 IS= 10 Step= 521 Resid= 1.719E-05 IS= 10 Step= 522 Resid= 1.707E-05 IS= 10 Step= 523 Resid= 1.631E-05 IS= 10 Step= 524 Resid= 1.612E-05 IS= 10 Step= 525 Resid= 1.597E-05 IS= 10 Step= 526 Resid= 1.558E-05 IS= 10 Step= 527 Resid= 1.530E-05 IS= 10 Step= 528 Resid= 1.522E-05 IS= 10 Step= 529 Resid= 1.507E-05 IS= 10 Step= 530 Resid= 1.493E-05 IS= 10 Step= 531 Resid= 1.463E-05 IS= 10 Step= 532 Resid= 1.445E-05 IS= 10 Step= 533 Resid= 1.459E-05 IS= 10 Step= 534 Resid= 1.450E-05 IS= 10 Step= 535 Resid= 1.463E-05 IS= 10 Step= 536 Resid= 1.399E-05 IS= 10 Step= 537 Resid= 1.294E-05 IS= 10 Step= 538 Resid= 1.268E-05 IS= 10 Step= 539 Resid= 1.249E-05 IS= 10 Step= 540 Resid= 1.239E-05 IS= 10 Step= 541 Resid= 1.226E-05 IS= 10 Step= 542 Resid= 1.232E-05 IS= 10 Step= 543 Resid= 1.201E-05 IS= 10 Step= 544 Resid= 1.175E-05 IS= 10 Step= 545 Resid= 1.170E-05 IS= 10 Step= 546 Resid= 1.148E-05 IS= 10 Step= 547 Resid= 1.134E-05 IS= 10 Step= 548 Resid= 1.117E-05 IS= 10 Step= 549 Resid= 1.096E-05 IS= 10 Step= 550 Resid= 1.074E-05 IS= 10 Step= 551 Resid= 1.064E-05 IS= 10 Step= 552 Resid= 1.016E-05 IS= 10 Step= 553 Resid= 1.013E-05 IS= 10 Step= 554 Resid= 1.015E-05 IS= 10 Step= 555 Resid= 9.870E-06 IS= 10 Step= 556 Resid= 9.488E-06 IS= 10 Step= 557 Resid= 9.317E-06 IS= 10 Step= 558 Resid= 9.252E-06 IS= 10 Step= 559 Resid= 9.213E-06 IS= 10 Step= 560 Resid= 9.143E-06 IS= 10 Step= 561 Resid= 8.922E-06 IS= 10 Step= 562 Resid= 9.029E-06 IS= 10 Step= 563 Resid= 8.919E-06 IS= 10 Step= 564 Resid= 8.929E-06 IS= 10 Step= 565 Resid= 8.888E-06 IS= 10 Step= 566 Resid= 8.497E-06 IS= 10 Step= 567 Resid= 8.356E-06 IS= 10 Step= 568 Resid= 8.304E-06 IS= 10 Step= 569 Resid= 8.322E-06 IS= 10 Step= 570 Resid= 8.224E-06 IS= 10 Step= 571 Resid= 8.326E-06 IS= 10 Step= 572 Resid= 8.092E-06 IS= 10 Step= 573 Resid= 7.940E-06 IS= 10 Step= 574 Resid= 8.280E-06 IS= 10 Step= 575 Resid= 8.151E-06 IS= 10 Step= 576 Resid= 8.009E-06 IS= 10 Step= 577 Resid= 7.919E-06 IS= 10 Step= 578 Resid= 7.713E-06 IS= 10 Step= 579 Resid= 7.669E-06 IS= 10 Step= 580 Resid= 7.612E-06 IS= 10 Step= 581 Resid= 7.308E-06 IS= 10 Step= 582 Resid= 7.160E-06 IS= 10 Step= 583 Resid= 6.973E-06 IS= 10 Step= 584 Resid= 6.814E-06 IS= 10 Step= 585 Resid= 6.723E-06 IS= 10 Step= 586 Resid= 6.700E-06 IS= 10 Step= 587 Resid= 6.640E-06 IS= 10 Step= 588 Resid= 6.520E-06 IS= 10 Step= 589 Resid= 6.441E-06 IS= 10 Step= 590 Resid= 6.339E-06 IS= 10 Step= 591 Resid= 6.253E-06 IS= 10 Step= 592 Resid= 6.232E-06 IS= 10 Step= 593 Resid= 6.166E-06 IS= 10 Step= 594 Resid= 6.127E-06 IS= 10 Step= 595 Resid= 6.045E-06 IS= 10 Step= 596 Resid= 5.997E-06 IS= 10 Step= 597 Resid= 5.978E-06 IS= 10 Step= 598 Resid= 5.866E-06 IS= 10 Step= 599 Resid= 5.800E-06 IS= 10 Step= 600 Resid= 5.780E-06 IS= 10 Step= 601 Resid= 5.847E-06 IS= 10 Step= 602 Resid= 5.699E-06 IS= 10 Step= 603 Resid= 5.438E-06 IS= 10 Step= 604 Resid= 5.427E-06 IS= 10 Step= 605 Resid= 5.216E-06 IS= 10 Step= 606 Resid= 5.091E-06 IS= 10 Step= 607 Resid= 5.049E-06 IS= 10 Step= 608 Resid= 5.012E-06 IS= 10 Step= 609 Resid= 5.009E-06 IS= 10 Step= 610 Resid= 4.959E-06 IS= 10 Step= 611 Resid= 4.955E-06 IS= 10 Step= 612 Resid= 4.852E-06 IS= 10 Step= 613 Resid= 4.794E-06 IS= 10 Step= 614 Resid= 4.775E-06 IS= 10 Step= 615 Resid= 4.813E-06 IS= 10 Step= 616 Resid= 4.757E-06 IS= 10 Step= 617 Resid= 4.735E-06 IS= 10 Step= 618 Resid= 4.615E-06 IS= 10 Step= 619 Resid= 4.509E-06 IS= 10 Step= 620 Resid= 4.495E-06 IS= 10 Step= 621 Resid= 4.372E-06 IS= 10 Step= 622 Resid= 4.271E-06 IS= 10 Step= 623 Resid= 4.239E-06 IS= 10 Step= 624 Resid= 4.232E-06 IS= 10 Step= 625 Resid= 4.218E-06 IS= 10 Step= 626 Resid= 4.158E-06 IS= 10 Step= 627 Resid= 4.097E-06 IS= 10 Step= 628 Resid= 4.105E-06 IS= 10 Step= 629 Resid= 4.099E-06 IS= 10 Step= 630 Resid= 3.970E-06 IS= 10 Step= 631 Resid= 3.960E-06 IS= 10 Step= 632 Resid= 3.903E-06 IS= 10 Step= 633 Resid= 3.772E-06 IS= 10 Step= 634 Resid= 3.739E-06 IS= 10 Step= 635 Resid= 3.721E-06 IS= 10 Step= 636 Resid= 3.648E-06 IS= 10 Step= 637 Resid= 3.634E-06 IS= 10 Step= 638 Resid= 3.570E-06 IS= 10 Step= 639 Resid= 3.544E-06 IS= 10 Step= 640 Resid= 3.505E-06 IS= 10 Step= 641 Resid= 3.490E-06 IS= 10 Step= 642 Resid= 3.497E-06 IS= 10 Step= 643 Resid= 3.473E-06 IS= 10 Step= 644 Resid= 3.513E-06 IS= 10 Step= 645 Resid= 3.435E-06 IS= 10 Step= 646 Resid= 3.378E-06 IS= 10 Step= 647 Resid= 3.437E-06 IS= 10 Step= 648 Resid= 3.394E-06 IS= 10 Step= 649 Resid= 3.366E-06 IS= 10 Step= 650 Resid= 3.291E-06 IS= 10 Step= 651 Resid= 3.276E-06 IS= 10 Step= 652 Resid= 3.266E-06 IS= 10 Step= 653 Resid= 3.226E-06 IS= 10 Step= 654 Resid= 3.176E-06 IS= 10 Step= 655 Resid= 3.148E-06 IS= 10 Step= 656 Resid= 3.146E-06 IS= 10 Step= 657 Resid= 3.128E-06 IS= 10 Step= 658 Resid= 3.103E-06 IS= 10 Step= 659 Resid= 3.080E-06 IS= 10 Step= 660 Resid= 3.052E-06 IS= 10 Step= 661 Resid= 3.042E-06 IS= 10 Step= 662 Resid= 3.009E-06 IS= 10 Step= 663 Resid= 2.979E-06 IS= 10 Step= 664 Resid= 2.960E-06 IS= 10 Step= 665 Resid= 2.899E-06 IS= 10 Step= 666 Resid= 2.900E-06 IS= 10 Step= 667 Resid= 2.877E-06 IS= 10 Step= 668 Resid= 2.853E-06 IS= 10 Step= 669 Resid= 2.839E-06 IS= 10 Step= 670 Resid= 2.817E-06 IS= 10 Step= 671 Resid= 2.792E-06 IS= 10 Step= 672 Resid= 2.786E-06 IS= 10 Step= 673 Resid= 2.754E-06 IS= 10 Step= 674 Resid= 2.753E-06 IS= 10 Step= 675 Resid= 2.714E-06 IS= 10 Step= 676 Resid= 2.687E-06 IS= 10 Step= 677 Resid= 2.691E-06 IS= 10 Step= 678 Resid= 2.654E-06 IS= 10 Step= 679 Resid= 2.646E-06 IS= 10 Step= 680 Resid= 2.614E-06 IS= 10 Step= 681 Resid= 2.566E-06 IS= 10 Step= 682 Resid= 2.538E-06 IS= 10 Step= 683 Resid= 2.538E-06 IS= 10 Step= 684 Resid= 2.540E-06 IS= 10 Step= 685 Resid= 2.506E-06 IS= 10 Step= 686 Resid= 2.470E-06 IS= 10 Step= 687 Resid= 2.434E-06 IS= 10 Step= 688 Resid= 2.414E-06 IS= 10 Step= 689 Resid= 2.391E-06 IS= 10 Step= 690 Resid= 2.367E-06 IS= 10 Step= 691 Resid= 2.399E-06 IS= 10 Step= 692 Resid= 2.377E-06 IS= 10 Step= 693 Resid= 2.369E-06 IS= 10 Step= 694 Resid= 2.339E-06 IS= 10 Step= 695 Resid= 2.341E-06 IS= 10 Step= 696 Resid= 2.306E-06 IS= 10 Step= 697 Resid= 2.227E-06 IS= 10 Step= 698 Resid= 2.249E-06 IS= 10 Step= 699 Resid= 2.242E-06 IS= 10 Step= 700 Resid= 2.150E-06 IS= 10 Step= 701 Resid= 2.120E-06 IS= 10 Step= 702 Resid= 2.099E-06 IS= 10 Step= 703 Resid= 2.093E-06 IS= 10 Step= 704 Resid= 2.083E-06 IS= 10 Step= 705 Resid= 2.038E-06 IS= 10 Step= 706 Resid= 2.073E-06 IS= 10 Step= 707 Resid= 2.120E-06 IS= 10 Step= 708 Resid= 1.979E-06 IS= 10 Step= 709 Resid= 1.918E-06 IS= 10 Step= 710 Resid= 1.850E-06 IS= 10 Step= 711 Resid= 1.837E-06 IS= 10 Step= 712 Resid= 1.794E-06 IS= 10 Step= 713 Resid= 1.745E-06 IS= 10 Step= 714 Resid= 1.691E-06 IS= 10 Step= 715 Resid= 1.712E-06 IS= 10 Step= 716 Resid= 1.696E-06 IS= 10 Step= 717 Resid= 1.665E-06 IS= 10 Step= 718 Resid= 1.625E-06 IS= 10 Step= 719 Resid= 1.624E-06 IS= 10 Step= 720 Resid= 1.580E-06 IS= 10 Step= 721 Resid= 1.538E-06 IS= 10 Step= 722 Resid= 1.565E-06 IS= 10 Step= 723 Resid= 1.553E-06 IS= 10 Step= 724 Resid= 1.524E-06 IS= 10 Step= 725 Resid= 1.470E-06 IS= 10 Step= 726 Resid= 1.417E-06 IS= 10 Step= 727 Resid= 1.373E-06 IS= 10 Step= 728 Resid= 1.366E-06 IS= 10 Step= 729 Resid= 1.362E-06 IS= 10 Step= 730 Resid= 1.342E-06 IS= 10 Step= 731 Resid= 1.321E-06 IS= 10 Step= 732 Resid= 1.301E-06 IS= 10 Step= 733 Resid= 1.306E-06 IS= 10 Step= 734 Resid= 1.274E-06 IS= 10 Step= 735 Resid= 1.267E-06 IS= 10 Step= 736 Resid= 1.258E-06 IS= 10 Step= 737 Resid= 1.251E-06 IS= 10 Step= 738 Resid= 1.239E-06 IS= 10 Step= 739 Resid= 1.227E-06 IS= 10 Step= 740 Resid= 1.231E-06 IS= 10 Step= 741 Resid= 1.203E-06 IS= 10 Step= 742 Resid= 1.193E-06 IS= 10 Step= 743 Resid= 1.169E-06 IS= 10 Step= 744 Resid= 1.173E-06 IS= 10 Step= 745 Resid= 1.144E-06 IS= 10 Step= 746 Resid= 1.124E-06 IS= 10 Step= 747 Resid= 1.113E-06 IS= 10 Step= 748 Resid= 1.109E-06 IS= 10 Step= 749 Resid= 1.107E-06 IS= 10 Step= 750 Resid= 1.103E-06 IS= 10 Step= 751 Resid= 1.090E-06 IS= 10 Step= 752 Resid= 1.095E-06 IS= 10 Step= 753 Resid= 1.071E-06 IS= 10 Step= 754 Resid= 1.058E-06 IS= 10 Step= 755 Resid= 1.052E-06 IS= 10 Step= 756 Resid= 1.048E-06 IS= 10 Step= 757 Resid= 1.037E-06 IS= 10 Step= 758 Resid= 1.032E-06 IS= 10 Step= 759 Resid= 1.023E-06 IS= 10 Step= 760 Resid= 1.015E-06 IS= 10 Step= 761 Resid= 1.014E-06 IS= 10 Step= 762 Resid= 1.010E-06 IS= 10 Step= 763 Resid= 9.969E-07 IS= 10 |RXRISM converged in 763 steps Step= 1 Resid= 1.84 IS= 1 Step= 2 Resid= 0.743 IS= 2 Step= 3 Resid= 0.528 IS= 3 Step= 4 Resid= 0.402 IS= 4 Step= 5 Resid= 0.286 IS= 5 Step= 6 Resid= 0.214 IS= 6 Step= 7 Resid= 0.174 IS= 7 Step= 8 Resid= 0.162 IS= 8 Step= 9 Resid= 0.141 IS= 9 Step= 10 Resid= 0.121 IS= 10 Step= 11 Resid= 0.115 IS= 10 Step= 12 Resid= 0.108 IS= 10 Step= 13 Resid= 9.546E-02 IS= 10 Step= 14 Resid= 8.383E-02 IS= 10 Step= 15 Resid= 7.496E-02 IS= 10 Step= 16 Resid= 6.661E-02 IS= 10 Step= 17 Resid= 6.982E-02 IS= 10 Step= 18 Resid= 6.867E-02 IS= 10 Step= 19 Resid= 6.188E-02 IS= 10 Step= 20 Resid= 6.225E-02 IS= 10 Step= 21 Resid= 5.988E-02 IS= 10 Step= 22 Resid= 4.969E-02 IS= 10 Step= 23 Resid= 4.816E-02 IS= 10 Step= 24 Resid= 4.363E-02 IS= 10 Step= 25 Resid= 4.341E-02 IS= 10 Step= 26 Resid= 4.234E-02 IS= 10 Step= 27 Resid= 4.155E-02 IS= 10 Step= 28 Resid= 3.994E-02 IS= 10 Step= 29 Resid= 3.691E-02 IS= 10 Step= 30 Resid= 3.232E-02 IS= 10 Step= 31 Resid= 3.279E-02 IS= 10 Step= 32 Resid= 2.830E-02 IS= 10 Step= 33 Resid= 2.836E-02 IS= 10 Step= 34 Resid= 2.796E-02 IS= 10 Step= 35 Resid= 2.754E-02 IS= 10 Step= 36 Resid= 2.307E-02 IS= 10 Step= 37 Resid= 2.206E-02 IS= 10 Step= 38 Resid= 2.237E-02 IS= 10 Step= 39 Resid= 1.971E-02 IS= 10 Step= 40 Resid= 1.901E-02 IS= 10 Step= 41 Resid= 1.826E-02 IS= 10 Step= 42 Resid= 1.864E-02 IS= 10 Step= 43 Resid= 1.851E-02 IS= 10 Step= 44 Resid= 1.808E-02 IS= 10 Step= 45 Resid= 1.596E-02 IS= 10 Step= 46 Resid= 1.468E-02 IS= 10 Step= 47 Resid= 1.403E-02 IS= 10 Step= 48 Resid= 1.343E-02 IS= 10 Step= 49 Resid= 1.305E-02 IS= 10 Step= 50 Resid= 1.268E-02 IS= 10 Step= 51 Resid= 1.239E-02 IS= 10 Step= 52 Resid= 1.203E-02 IS= 10 Step= 53 Resid= 1.147E-02 IS= 10 Step= 54 Resid= 1.112E-02 IS= 10 Step= 55 Resid= 1.069E-02 IS= 10 Step= 56 Resid= 1.034E-02 IS= 10 Step= 57 Resid= 1.029E-02 IS= 10 Step= 58 Resid= 9.862E-03 IS= 10 Step= 59 Resid= 9.561E-03 IS= 10 Step= 60 Resid= 9.297E-03 IS= 10 Step= 61 Resid= 9.110E-03 IS= 10 Step= 62 Resid= 9.122E-03 IS= 10 Step= 63 Resid= 8.793E-03 IS= 10 Step= 64 Resid= 8.158E-03 IS= 10 Step= 65 Resid= 7.780E-03 IS= 10 Step= 66 Resid= 7.674E-03 IS= 10 Step= 67 Resid= 7.397E-03 IS= 10 Step= 68 Resid= 7.223E-03 IS= 10 Step= 69 Resid= 7.143E-03 IS= 10 Step= 70 Resid= 6.937E-03 IS= 10 Step= 71 Resid= 6.779E-03 IS= 10 Step= 72 Resid= 6.613E-03 IS= 10 Step= 73 Resid= 6.511E-03 IS= 10 Step= 74 Resid= 6.630E-03 IS= 10 Step= 75 Resid= 6.527E-03 IS= 10 Step= 76 Resid= 6.465E-03 IS= 10 Step= 77 Resid= 6.158E-03 IS= 10 Step= 78 Resid= 5.994E-03 IS= 10 Step= 79 Resid= 6.057E-03 IS= 10 Step= 80 Resid= 5.735E-03 IS= 10 Step= 81 Resid= 5.686E-03 IS= 10 Step= 82 Resid= 5.409E-03 IS= 10 Step= 83 Resid= 5.248E-03 IS= 10 Step= 84 Resid= 5.248E-03 IS= 10 Step= 85 Resid= 5.136E-03 IS= 10 Step= 86 Resid= 4.998E-03 IS= 10 Step= 87 Resid= 4.793E-03 IS= 10 Step= 88 Resid= 4.663E-03 IS= 10 Step= 89 Resid= 4.610E-03 IS= 10 Step= 90 Resid= 4.536E-03 IS= 10 Step= 91 Resid= 4.473E-03 IS= 10 Step= 92 Resid= 4.402E-03 IS= 10 Step= 93 Resid= 4.305E-03 IS= 10 Step= 94 Resid= 4.237E-03 IS= 10 Step= 95 Resid= 4.157E-03 IS= 10 Step= 96 Resid= 4.052E-03 IS= 10 Step= 97 Resid= 3.983E-03 IS= 10 Step= 98 Resid= 3.918E-03 IS= 10 Step= 99 Resid= 3.870E-03 IS= 10 Step= 100 Resid= 3.854E-03 IS= 10 Step= 101 Resid= 3.766E-03 IS= 10 Step= 102 Resid= 3.694E-03 IS= 10 Step= 103 Resid= 3.700E-03 IS= 10 Step= 104 Resid= 3.644E-03 IS= 10 Step= 105 Resid= 3.645E-03 IS= 10 Step= 106 Resid= 3.612E-03 IS= 10 Step= 107 Resid= 3.581E-03 IS= 10 Step= 108 Resid= 3.440E-03 IS= 10 Step= 109 Resid= 3.350E-03 IS= 10 Step= 110 Resid= 3.246E-03 IS= 10 Step= 111 Resid= 3.179E-03 IS= 10 Step= 112 Resid= 3.197E-03 IS= 10 Step= 113 Resid= 3.170E-03 IS= 10 Step= 114 Resid= 3.134E-03 IS= 10 Step= 115 Resid= 3.034E-03 IS= 10 Step= 116 Resid= 2.978E-03 IS= 10 Step= 117 Resid= 3.015E-03 IS= 10 Step= 118 Resid= 2.993E-03 IS= 10 Step= 119 Resid= 2.964E-03 IS= 10 Step= 120 Resid= 2.889E-03 IS= 10 Step= 121 Resid= 2.843E-03 IS= 10 Step= 122 Resid= 2.748E-03 IS= 10 Step= 123 Resid= 2.842E-03 IS= 10 Step= 124 Resid= 2.784E-03 IS= 10 Step= 125 Resid= 2.748E-03 IS= 10 Step= 126 Resid= 2.644E-03 IS= 10 Step= 127 Resid= 2.616E-03 IS= 10 Step= 128 Resid= 2.660E-03 IS= 10 Step= 129 Resid= 2.562E-03 IS= 10 Step= 130 Resid= 2.530E-03 IS= 10 Step= 131 Resid= 2.480E-03 IS= 10 Step= 132 Resid= 2.455E-03 IS= 10 Step= 133 Resid= 2.449E-03 IS= 10 Step= 134 Resid= 2.419E-03 IS= 10 Step= 135 Resid= 2.297E-03 IS= 10 Step= 136 Resid= 2.251E-03 IS= 10 Step= 137 Resid= 2.268E-03 IS= 10 Step= 138 Resid= 2.183E-03 IS= 10 Step= 139 Resid= 2.157E-03 IS= 10 Step= 140 Resid= 2.165E-03 IS= 10 Step= 141 Resid= 2.115E-03 IS= 10 Step= 142 Resid= 2.067E-03 IS= 10 Step= 143 Resid= 2.085E-03 IS= 10 Step= 144 Resid= 2.014E-03 IS= 10 Step= 145 Resid= 2.037E-03 IS= 10 Step= 146 Resid= 1.979E-03 IS= 10 Step= 147 Resid= 1.936E-03 IS= 10 Step= 148 Resid= 1.909E-03 IS= 10 Step= 149 Resid= 1.881E-03 IS= 10 Step= 150 Resid= 1.892E-03 IS= 10 Step= 151 Resid= 1.868E-03 IS= 10 Step= 152 Resid= 1.859E-03 IS= 10 Step= 153 Resid= 1.852E-03 IS= 10 Step= 154 Resid= 1.790E-03 IS= 10 Step= 155 Resid= 1.747E-03 IS= 10 Step= 156 Resid= 1.765E-03 IS= 10 Step= 157 Resid= 1.704E-03 IS= 10 Step= 158 Resid= 1.673E-03 IS= 10 Step= 159 Resid= 1.655E-03 IS= 10 Step= 160 Resid= 1.645E-03 IS= 10 Step= 161 Resid= 1.543E-03 IS= 10 Step= 162 Resid= 1.532E-03 IS= 10 Step= 163 Resid= 1.509E-03 IS= 10 Step= 164 Resid= 1.488E-03 IS= 10 Step= 165 Resid= 1.463E-03 IS= 10 Step= 166 Resid= 1.460E-03 IS= 10 Step= 167 Resid= 1.449E-03 IS= 10 Step= 168 Resid= 1.436E-03 IS= 10 Step= 169 Resid= 1.425E-03 IS= 10 Step= 170 Resid= 1.409E-03 IS= 10 Step= 171 Resid= 1.400E-03 IS= 10 Step= 172 Resid= 1.376E-03 IS= 10 Step= 173 Resid= 1.358E-03 IS= 10 Step= 174 Resid= 1.361E-03 IS= 10 Step= 175 Resid= 1.352E-03 IS= 10 Step= 176 Resid= 1.342E-03 IS= 10 Step= 177 Resid= 1.315E-03 IS= 10 Step= 178 Resid= 1.306E-03 IS= 10 Step= 179 Resid= 1.300E-03 IS= 10 Step= 180 Resid= 1.283E-03 IS= 10 Step= 181 Resid= 1.236E-03 IS= 10 Step= 182 Resid= 1.212E-03 IS= 10 Step= 183 Resid= 1.194E-03 IS= 10 Step= 184 Resid= 1.183E-03 IS= 10 Step= 185 Resid= 1.166E-03 IS= 10 Step= 186 Resid= 1.138E-03 IS= 10 Step= 187 Resid= 1.132E-03 IS= 10 Step= 188 Resid= 1.116E-03 IS= 10 Step= 189 Resid= 1.112E-03 IS= 10 Step= 190 Resid= 1.092E-03 IS= 10 Step= 191 Resid= 1.086E-03 IS= 10 Step= 192 Resid= 1.085E-03 IS= 10 Step= 193 Resid= 1.054E-03 IS= 10 Step= 194 Resid= 1.058E-03 IS= 10 Step= 195 Resid= 1.048E-03 IS= 10 Step= 196 Resid= 1.042E-03 IS= 10 Step= 197 Resid= 1.040E-03 IS= 10 Step= 198 Resid= 1.017E-03 IS= 10 Step= 199 Resid= 1.006E-03 IS= 10 Step= 200 Resid= 9.886E-04 IS= 10 Step= 201 Resid= 9.758E-04 IS= 10 Step= 202 Resid= 9.773E-04 IS= 10 Step= 203 Resid= 9.685E-04 IS= 10 Step= 204 Resid= 9.622E-04 IS= 10 Step= 205 Resid= 9.559E-04 IS= 10 Step= 206 Resid= 9.425E-04 IS= 10 Step= 207 Resid= 9.316E-04 IS= 10 Step= 208 Resid= 9.100E-04 IS= 10 Step= 209 Resid= 9.120E-04 IS= 10 Step= 210 Resid= 8.996E-04 IS= 10 Step= 211 Resid= 8.942E-04 IS= 10 Step= 212 Resid= 8.819E-04 IS= 10 Step= 213 Resid= 8.766E-04 IS= 10 Step= 214 Resid= 8.681E-04 IS= 10 Step= 215 Resid= 8.658E-04 IS= 10 Step= 216 Resid= 8.724E-04 IS= 10 Step= 217 Resid= 8.647E-04 IS= 10 Step= 218 Resid= 8.491E-04 IS= 10 Step= 219 Resid= 8.335E-04 IS= 10 Step= 220 Resid= 8.180E-04 IS= 10 Step= 221 Resid= 8.115E-04 IS= 10 Step= 222 Resid= 8.070E-04 IS= 10 Step= 223 Resid= 7.926E-04 IS= 10 Step= 224 Resid= 7.846E-04 IS= 10 Step= 225 Resid= 7.724E-04 IS= 10 Step= 226 Resid= 7.850E-04 IS= 10 Step= 227 Resid= 7.644E-04 IS= 10 Step= 228 Resid= 7.506E-04 IS= 10 Step= 229 Resid= 7.453E-04 IS= 10 Step= 230 Resid= 6.927E-04 IS= 10 Step= 231 Resid= 6.648E-04 IS= 10 Step= 232 Resid= 6.557E-04 IS= 10 Step= 233 Resid= 6.508E-04 IS= 10 Step= 234 Resid= 6.442E-04 IS= 10 Step= 235 Resid= 6.427E-04 IS= 10 Step= 236 Resid= 6.315E-04 IS= 10 Step= 237 Resid= 6.192E-04 IS= 10 Step= 238 Resid= 6.242E-04 IS= 10 Step= 239 Resid= 6.031E-04 IS= 10 Step= 240 Resid= 6.078E-04 IS= 10 Step= 241 Resid= 5.951E-04 IS= 10 Step= 242 Resid= 5.885E-04 IS= 10 Step= 243 Resid= 5.874E-04 IS= 10 Step= 244 Resid= 5.796E-04 IS= 10 Step= 245 Resid= 5.630E-04 IS= 10 Step= 246 Resid= 5.666E-04 IS= 10 Step= 247 Resid= 5.613E-04 IS= 10 Step= 248 Resid= 5.618E-04 IS= 10 Step= 249 Resid= 5.470E-04 IS= 10 Step= 250 Resid= 5.346E-04 IS= 10 Step= 251 Resid= 5.344E-04 IS= 10 Step= 252 Resid= 5.253E-04 IS= 10 Step= 253 Resid= 5.207E-04 IS= 10 Step= 254 Resid= 5.167E-04 IS= 10 Step= 255 Resid= 5.115E-04 IS= 10 Step= 256 Resid= 5.074E-04 IS= 10 Step= 257 Resid= 5.005E-04 IS= 10 Step= 258 Resid= 4.924E-04 IS= 10 Step= 259 Resid= 4.889E-04 IS= 10 Step= 260 Resid= 4.859E-04 IS= 10 Step= 261 Resid= 4.801E-04 IS= 10 Step= 262 Resid= 4.759E-04 IS= 10 Step= 263 Resid= 4.712E-04 IS= 10 Step= 264 Resid= 4.654E-04 IS= 10 Step= 265 Resid= 4.619E-04 IS= 10 Step= 266 Resid= 4.597E-04 IS= 10 Step= 267 Resid= 4.567E-04 IS= 10 Step= 268 Resid= 4.528E-04 IS= 10 Step= 269 Resid= 4.516E-04 IS= 10 Step= 270 Resid= 4.527E-04 IS= 10 Step= 271 Resid= 4.480E-04 IS= 10 Step= 272 Resid= 4.368E-04 IS= 10 Step= 273 Resid= 4.388E-04 IS= 10 Step= 274 Resid= 4.470E-04 IS= 10 Step= 275 Resid= 4.332E-04 IS= 10 Step= 276 Resid= 4.298E-04 IS= 10 Step= 277 Resid= 4.350E-04 IS= 10 Step= 278 Resid= 4.149E-04 IS= 10 Step= 279 Resid= 4.341E-04 IS= 10 Step= 280 Resid= 4.085E-04 IS= 10 Step= 281 Resid= 4.004E-04 IS= 10 Step= 282 Resid= 3.921E-04 IS= 10 Step= 283 Resid= 3.871E-04 IS= 10 Step= 284 Resid= 3.821E-04 IS= 10 Step= 285 Resid= 3.811E-04 IS= 10 Step= 286 Resid= 3.806E-04 IS= 10 Step= 287 Resid= 3.744E-04 IS= 10 Step= 288 Resid= 3.729E-04 IS= 10 Step= 289 Resid= 3.701E-04 IS= 10 Step= 290 Resid= 3.674E-04 IS= 10 Step= 291 Resid= 3.632E-04 IS= 10 Step= 292 Resid= 3.541E-04 IS= 10 Step= 293 Resid= 3.499E-04 IS= 10 Step= 294 Resid= 3.475E-04 IS= 10 Step= 295 Resid= 3.420E-04 IS= 10 Step= 296 Resid= 3.369E-04 IS= 10 Step= 297 Resid= 3.316E-04 IS= 10 Step= 298 Resid= 3.280E-04 IS= 10 Step= 299 Resid= 3.254E-04 IS= 10 Step= 300 Resid= 3.212E-04 IS= 10 Step= 301 Resid= 3.185E-04 IS= 10 Step= 302 Resid= 3.173E-04 IS= 10 Step= 303 Resid= 3.137E-04 IS= 10 Step= 304 Resid= 3.174E-04 IS= 10 Step= 305 Resid= 3.103E-04 IS= 10 Step= 306 Resid= 3.070E-04 IS= 10 Step= 307 Resid= 3.033E-04 IS= 10 Step= 308 Resid= 3.027E-04 IS= 10 Step= 309 Resid= 3.004E-04 IS= 10 Step= 310 Resid= 2.987E-04 IS= 10 Step= 311 Resid= 2.959E-04 IS= 10 Step= 312 Resid= 2.908E-04 IS= 10 Step= 313 Resid= 2.846E-04 IS= 10 Step= 314 Resid= 2.869E-04 IS= 10 Step= 315 Resid= 2.884E-04 IS= 10 Step= 316 Resid= 2.864E-04 IS= 10 Step= 317 Resid= 2.851E-04 IS= 10 Step= 318 Resid= 2.846E-04 IS= 10 Step= 319 Resid= 2.829E-04 IS= 10 Step= 320 Resid= 2.881E-04 IS= 10 Step= 321 Resid= 2.849E-04 IS= 10 Step= 322 Resid= 2.745E-04 IS= 10 Step= 323 Resid= 2.822E-04 IS= 10 Step= 324 Resid= 2.734E-04 IS= 10 Step= 325 Resid= 2.712E-04 IS= 10 Step= 326 Resid= 2.737E-04 IS= 10 Step= 327 Resid= 2.756E-04 IS= 10 Step= 328 Resid= 2.736E-04 IS= 10 Step= 329 Resid= 2.738E-04 IS= 10 Step= 330 Resid= 2.631E-04 IS= 10 Step= 331 Resid= 2.579E-04 IS= 10 Step= 332 Resid= 2.558E-04 IS= 10 Step= 333 Resid= 2.406E-04 IS= 10 Step= 334 Resid= 2.432E-04 IS= 10 Step= 335 Resid= 2.359E-04 IS= 10 Step= 336 Resid= 2.286E-04 IS= 10 Step= 337 Resid= 2.296E-04 IS= 10 Step= 338 Resid= 2.261E-04 IS= 10 Step= 339 Resid= 2.188E-04 IS= 10 Step= 340 Resid= 2.153E-04 IS= 10 Step= 341 Resid= 2.109E-04 IS= 10 Step= 342 Resid= 2.076E-04 IS= 10 Step= 343 Resid= 2.056E-04 IS= 10 Step= 344 Resid= 2.034E-04 IS= 10 Step= 345 Resid= 2.025E-04 IS= 10 Step= 346 Resid= 2.012E-04 IS= 10 Step= 347 Resid= 2.003E-04 IS= 10 Step= 348 Resid= 1.989E-04 IS= 10 Step= 349 Resid= 2.001E-04 IS= 10 Step= 350 Resid= 1.962E-04 IS= 10 Step= 351 Resid= 1.899E-04 IS= 10 Step= 352 Resid= 1.901E-04 IS= 10 Step= 353 Resid= 1.892E-04 IS= 10 Step= 354 Resid= 1.893E-04 IS= 10 Step= 355 Resid= 1.893E-04 IS= 10 Step= 356 Resid= 1.863E-04 IS= 10 Step= 357 Resid= 1.792E-04 IS= 10 Step= 358 Resid= 1.781E-04 IS= 10 Step= 359 Resid= 1.775E-04 IS= 10 Step= 360 Resid= 1.782E-04 IS= 10 Step= 361 Resid= 1.735E-04 IS= 10 Step= 362 Resid= 1.694E-04 IS= 10 Step= 363 Resid= 1.680E-04 IS= 10 Step= 364 Resid= 1.653E-04 IS= 10 Step= 365 Resid= 1.578E-04 IS= 10 Step= 366 Resid= 1.549E-04 IS= 10 Step= 367 Resid= 1.536E-04 IS= 10 Step= 368 Resid= 1.542E-04 IS= 10 Step= 369 Resid= 1.528E-04 IS= 10 Step= 370 Resid= 1.478E-04 IS= 10 Step= 371 Resid= 1.436E-04 IS= 10 Step= 372 Resid= 1.429E-04 IS= 10 Step= 373 Resid= 1.408E-04 IS= 10 Step= 374 Resid= 1.420E-04 IS= 10 Step= 375 Resid= 1.404E-04 IS= 10 Step= 376 Resid= 1.403E-04 IS= 10 Step= 377 Resid= 1.401E-04 IS= 10 Step= 378 Resid= 1.389E-04 IS= 10 Step= 379 Resid= 1.383E-04 IS= 10 Step= 380 Resid= 1.360E-04 IS= 10 Step= 381 Resid= 1.370E-04 IS= 10 Step= 382 Resid= 1.340E-04 IS= 10 Step= 383 Resid= 1.297E-04 IS= 10 Step= 384 Resid= 1.300E-04 IS= 10 Step= 385 Resid= 1.280E-04 IS= 10 Step= 386 Resid= 1.294E-04 IS= 10 Step= 387 Resid= 1.265E-04 IS= 10 Step= 388 Resid= 1.253E-04 IS= 10 Step= 389 Resid= 1.242E-04 IS= 10 Step= 390 Resid= 1.231E-04 IS= 10 Step= 391 Resid= 1.219E-04 IS= 10 Step= 392 Resid= 1.181E-04 IS= 10 Step= 393 Resid= 1.154E-04 IS= 10 Step= 394 Resid= 1.132E-04 IS= 10 Step= 395 Resid= 1.122E-04 IS= 10 Step= 396 Resid= 1.103E-04 IS= 10 Step= 397 Resid= 1.090E-04 IS= 10 Step= 398 Resid= 1.080E-04 IS= 10 Step= 399 Resid= 1.068E-04 IS= 10 Step= 400 Resid= 1.063E-04 IS= 10 Step= 401 Resid= 1.055E-04 IS= 10 Step= 402 Resid= 1.024E-04 IS= 10 Step= 403 Resid= 1.028E-04 IS= 10 Step= 404 Resid= 1.018E-04 IS= 10 Step= 405 Resid= 1.001E-04 IS= 10 Step= 406 Resid= 9.691E-05 IS= 10 Step= 407 Resid= 9.654E-05 IS= 10 Step= 408 Resid= 9.833E-05 IS= 10 Step= 409 Resid= 9.362E-05 IS= 10 Step= 410 Resid= 9.283E-05 IS= 10 Step= 411 Resid= 9.228E-05 IS= 10 Step= 412 Resid= 9.261E-05 IS= 10 Step= 413 Resid= 8.971E-05 IS= 10 Step= 414 Resid= 8.961E-05 IS= 10 Step= 415 Resid= 8.916E-05 IS= 10 Step= 416 Resid= 8.775E-05 IS= 10 Step= 417 Resid= 8.783E-05 IS= 10 Step= 418 Resid= 8.597E-05 IS= 10 Step= 419 Resid= 8.459E-05 IS= 10 Step= 420 Resid= 8.418E-05 IS= 10 Step= 421 Resid= 8.228E-05 IS= 10 Step= 422 Resid= 8.042E-05 IS= 10 Step= 423 Resid= 7.987E-05 IS= 10 Step= 424 Resid= 7.974E-05 IS= 10 Step= 425 Resid= 7.960E-05 IS= 10 Step= 426 Resid= 7.895E-05 IS= 10 Step= 427 Resid= 7.663E-05 IS= 10 Step= 428 Resid= 7.816E-05 IS= 10 Step= 429 Resid= 7.711E-05 IS= 10 Step= 430 Resid= 7.659E-05 IS= 10 Step= 431 Resid= 7.495E-05 IS= 10 Step= 432 Resid= 7.459E-05 IS= 10 Step= 433 Resid= 7.246E-05 IS= 10 Step= 434 Resid= 7.199E-05 IS= 10 Step= 435 Resid= 6.999E-05 IS= 10 Step= 436 Resid= 7.004E-05 IS= 10 Step= 437 Resid= 6.805E-05 IS= 10 Step= 438 Resid= 6.956E-05 IS= 10 Step= 439 Resid= 6.828E-05 IS= 10 Step= 440 Resid= 6.545E-05 IS= 10 Step= 441 Resid= 6.401E-05 IS= 10 Step= 442 Resid= 6.365E-05 IS= 10 Step= 443 Resid= 6.329E-05 IS= 10 Step= 444 Resid= 6.283E-05 IS= 10 Step= 445 Resid= 6.170E-05 IS= 10 Step= 446 Resid= 6.034E-05 IS= 10 Step= 447 Resid= 6.000E-05 IS= 10 Step= 448 Resid= 5.914E-05 IS= 10 Step= 449 Resid= 5.848E-05 IS= 10 Step= 450 Resid= 5.798E-05 IS= 10 Step= 451 Resid= 5.726E-05 IS= 10 Step= 452 Resid= 5.617E-05 IS= 10 Step= 453 Resid= 5.547E-05 IS= 10 Step= 454 Resid= 5.551E-05 IS= 10 Step= 455 Resid= 5.452E-05 IS= 10 Step= 456 Resid= 5.398E-05 IS= 10 Step= 457 Resid= 5.367E-05 IS= 10 Step= 458 Resid= 5.278E-05 IS= 10 Step= 459 Resid= 5.236E-05 IS= 10 Step= 460 Resid= 5.196E-05 IS= 10 Step= 461 Resid= 5.151E-05 IS= 10 Step= 462 Resid= 5.077E-05 IS= 10 Step= 463 Resid= 5.019E-05 IS= 10 Step= 464 Resid= 4.936E-05 IS= 10 Step= 465 Resid= 4.892E-05 IS= 10 Step= 466 Resid= 4.878E-05 IS= 10 Step= 467 Resid= 4.799E-05 IS= 10 Step= 468 Resid= 4.709E-05 IS= 10 Step= 469 Resid= 4.675E-05 IS= 10 Step= 470 Resid= 4.657E-05 IS= 10 Step= 471 Resid= 4.682E-05 IS= 10 Step= 472 Resid= 4.625E-05 IS= 10 Step= 473 Resid= 4.552E-05 IS= 10 Step= 474 Resid= 4.644E-05 IS= 10 Step= 475 Resid= 4.633E-05 IS= 10 Step= 476 Resid= 4.593E-05 IS= 10 Step= 477 Resid= 4.548E-05 IS= 10 Step= 478 Resid= 4.470E-05 IS= 10 Step= 479 Resid= 4.426E-05 IS= 10 Step= 480 Resid= 4.363E-05 IS= 10 Step= 481 Resid= 4.335E-05 IS= 10 Step= 482 Resid= 4.290E-05 IS= 10 Step= 483 Resid= 4.243E-05 IS= 10 Step= 484 Resid= 4.201E-05 IS= 10 Step= 485 Resid= 4.159E-05 IS= 10 Step= 486 Resid= 4.064E-05 IS= 10 Step= 487 Resid= 4.010E-05 IS= 10 Step= 488 Resid= 4.079E-05 IS= 10 Step= 489 Resid= 4.004E-05 IS= 10 Step= 490 Resid= 3.921E-05 IS= 10 Step= 491 Resid= 3.860E-05 IS= 10 Step= 492 Resid= 3.806E-05 IS= 10 Step= 493 Resid= 3.819E-05 IS= 10 Step= 494 Resid= 3.768E-05 IS= 10 Step= 495 Resid= 3.722E-05 IS= 10 Step= 496 Resid= 3.729E-05 IS= 10 Step= 497 Resid= 3.687E-05 IS= 10 Step= 498 Resid= 3.650E-05 IS= 10 Step= 499 Resid= 3.636E-05 IS= 10 Step= 500 Resid= 3.612E-05 IS= 10 Step= 501 Resid= 3.581E-05 IS= 10 Step= 502 Resid= 3.575E-05 IS= 10 Step= 503 Resid= 3.591E-05 IS= 10 Step= 504 Resid= 3.616E-05 IS= 10 Step= 505 Resid= 3.615E-05 IS= 10 Step= 506 Resid= 3.610E-05 IS= 10 Step= 507 Resid= 3.480E-05 IS= 10 Step= 508 Resid= 3.396E-05 IS= 10 Step= 509 Resid= 3.183E-05 IS= 10 Step= 510 Resid= 3.159E-05 IS= 10 Step= 511 Resid= 3.177E-05 IS= 10 Step= 512 Resid= 3.131E-05 IS= 10 Step= 513 Resid= 3.108E-05 IS= 10 Step= 514 Resid= 3.038E-05 IS= 10 Step= 515 Resid= 2.999E-05 IS= 10 Step= 516 Resid= 2.928E-05 IS= 10 Step= 517 Resid= 2.905E-05 IS= 10 Step= 518 Resid= 2.871E-05 IS= 10 Step= 519 Resid= 2.855E-05 IS= 10 Step= 520 Resid= 2.917E-05 IS= 10 Step= 521 Resid= 2.884E-05 IS= 10 Step= 522 Resid= 2.836E-05 IS= 10 Step= 523 Resid= 2.773E-05 IS= 10 Step= 524 Resid= 2.757E-05 IS= 10 Step= 525 Resid= 2.691E-05 IS= 10 Step= 526 Resid= 2.624E-05 IS= 10 Step= 527 Resid= 2.587E-05 IS= 10 Step= 528 Resid= 2.663E-05 IS= 10 Step= 529 Resid= 2.599E-05 IS= 10 Step= 530 Resid= 2.623E-05 IS= 10 Step= 531 Resid= 2.572E-05 IS= 10 Step= 532 Resid= 2.514E-05 IS= 10 Step= 533 Resid= 2.483E-05 IS= 10 Step= 534 Resid= 2.422E-05 IS= 10 Step= 535 Resid= 2.419E-05 IS= 10 Step= 536 Resid= 2.410E-05 IS= 10 Step= 537 Resid= 2.423E-05 IS= 10 Step= 538 Resid= 2.359E-05 IS= 10 Step= 539 Resid= 2.322E-05 IS= 10 Step= 540 Resid= 2.297E-05 IS= 10 Step= 541 Resid= 2.289E-05 IS= 10 Step= 542 Resid= 2.267E-05 IS= 10 Step= 543 Resid= 2.231E-05 IS= 10 Step= 544 Resid= 2.184E-05 IS= 10 Step= 545 Resid= 2.168E-05 IS= 10 Step= 546 Resid= 2.152E-05 IS= 10 Step= 547 Resid= 2.126E-05 IS= 10 Step= 548 Resid= 2.125E-05 IS= 10 Step= 549 Resid= 2.112E-05 IS= 10 Step= 550 Resid= 2.091E-05 IS= 10 Step= 551 Resid= 2.073E-05 IS= 10 Step= 552 Resid= 2.115E-05 IS= 10 Step= 553 Resid= 2.045E-05 IS= 10 Step= 554 Resid= 2.039E-05 IS= 10 Step= 555 Resid= 2.046E-05 IS= 10 Step= 556 Resid= 1.999E-05 IS= 10 Step= 557 Resid= 1.985E-05 IS= 10 Step= 558 Resid= 1.982E-05 IS= 10 Step= 559 Resid= 1.954E-05 IS= 10 Step= 560 Resid= 1.941E-05 IS= 10 Step= 561 Resid= 1.947E-05 IS= 10 Step= 562 Resid= 1.951E-05 IS= 10 Step= 563 Resid= 1.883E-05 IS= 10 Step= 564 Resid= 1.815E-05 IS= 10 Step= 565 Resid= 1.848E-05 IS= 10 Step= 566 Resid= 1.781E-05 IS= 10 Step= 567 Resid= 1.781E-05 IS= 10 Step= 568 Resid= 1.747E-05 IS= 10 Step= 569 Resid= 1.695E-05 IS= 10 Step= 570 Resid= 1.699E-05 IS= 10 Step= 571 Resid= 1.665E-05 IS= 10 Step= 572 Resid= 1.685E-05 IS= 10 Step= 573 Resid= 1.643E-05 IS= 10 Step= 574 Resid= 1.633E-05 IS= 10 Step= 575 Resid= 1.601E-05 IS= 10 Step= 576 Resid= 1.581E-05 IS= 10 Step= 577 Resid= 1.528E-05 IS= 10 Step= 578 Resid= 1.525E-05 IS= 10 Step= 579 Resid= 1.468E-05 IS= 10 Step= 580 Resid= 1.421E-05 IS= 10 Step= 581 Resid= 1.392E-05 IS= 10 Step= 582 Resid= 1.393E-05 IS= 10 Step= 583 Resid= 1.371E-05 IS= 10 Step= 584 Resid= 1.358E-05 IS= 10 Step= 585 Resid= 1.355E-05 IS= 10 Step= 586 Resid= 1.343E-05 IS= 10 Step= 587 Resid= 1.321E-05 IS= 10 Step= 588 Resid= 1.340E-05 IS= 10 Step= 589 Resid= 1.331E-05 IS= 10 Step= 590 Resid= 1.335E-05 IS= 10 Step= 591 Resid= 1.318E-05 IS= 10 Step= 592 Resid= 1.291E-05 IS= 10 Step= 593 Resid= 1.261E-05 IS= 10 Step= 594 Resid= 1.247E-05 IS= 10 Step= 595 Resid= 1.236E-05 IS= 10 Step= 596 Resid= 1.249E-05 IS= 10 Step= 597 Resid= 1.245E-05 IS= 10 Step= 598 Resid= 1.216E-05 IS= 10 Step= 599 Resid= 1.164E-05 IS= 10 Step= 600 Resid= 1.137E-05 IS= 10 Step= 601 Resid= 1.134E-05 IS= 10 Step= 602 Resid= 1.102E-05 IS= 10 Step= 603 Resid= 1.099E-05 IS= 10 Step= 604 Resid= 1.072E-05 IS= 10 Step= 605 Resid= 1.064E-05 IS= 10 Step= 606 Resid= 1.066E-05 IS= 10 Step= 607 Resid= 1.062E-05 IS= 10 Step= 608 Resid= 1.038E-05 IS= 10 Step= 609 Resid= 1.007E-05 IS= 10 Step= 610 Resid= 1.006E-05 IS= 10 Step= 611 Resid= 9.855E-06 IS= 10 Step= 612 Resid= 9.575E-06 IS= 10 Step= 613 Resid= 9.298E-06 IS= 10 Step= 614 Resid= 9.078E-06 IS= 10 Step= 615 Resid= 9.022E-06 IS= 10 Step= 616 Resid= 8.830E-06 IS= 10 Step= 617 Resid= 8.806E-06 IS= 10 Step= 618 Resid= 8.676E-06 IS= 10 Step= 619 Resid= 8.587E-06 IS= 10 Step= 620 Resid= 8.525E-06 IS= 10 Step= 621 Resid= 8.318E-06 IS= 10 Step= 622 Resid= 8.175E-06 IS= 10 Step= 623 Resid= 8.117E-06 IS= 10 Step= 624 Resid= 8.122E-06 IS= 10 Step= 625 Resid= 8.159E-06 IS= 10 Step= 626 Resid= 8.094E-06 IS= 10 Step= 627 Resid= 7.933E-06 IS= 10 Step= 628 Resid= 7.842E-06 IS= 10 Step= 629 Resid= 7.827E-06 IS= 10 Step= 630 Resid= 7.868E-06 IS= 10 Step= 631 Resid= 7.791E-06 IS= 10 Step= 632 Resid= 7.736E-06 IS= 10 Step= 633 Resid= 7.733E-06 IS= 10 Step= 634 Resid= 7.746E-06 IS= 10 Step= 635 Resid= 7.746E-06 IS= 10 Step= 636 Resid= 7.693E-06 IS= 10 Step= 637 Resid= 7.482E-06 IS= 10 Step= 638 Resid= 7.439E-06 IS= 10 Step= 639 Resid= 7.446E-06 IS= 10 Step= 640 Resid= 7.406E-06 IS= 10 Step= 641 Resid= 7.358E-06 IS= 10 Step= 642 Resid= 7.287E-06 IS= 10 Step= 643 Resid= 7.200E-06 IS= 10 Step= 644 Resid= 7.224E-06 IS= 10 Step= 645 Resid= 7.172E-06 IS= 10 Step= 646 Resid= 7.169E-06 IS= 10 Step= 647 Resid= 7.080E-06 IS= 10 Step= 648 Resid= 7.031E-06 IS= 10 Step= 649 Resid= 6.981E-06 IS= 10 Step= 650 Resid= 6.925E-06 IS= 10 Step= 651 Resid= 6.993E-06 IS= 10 Step= 652 Resid= 6.862E-06 IS= 10 Step= 653 Resid= 6.807E-06 IS= 10 Step= 654 Resid= 6.628E-06 IS= 10 Step= 655 Resid= 6.569E-06 IS= 10 Step= 656 Resid= 6.512E-06 IS= 10 Step= 657 Resid= 6.399E-06 IS= 10 Step= 658 Resid= 6.261E-06 IS= 10 Step= 659 Resid= 6.247E-06 IS= 10 Step= 660 Resid= 6.116E-06 IS= 10 Step= 661 Resid= 6.075E-06 IS= 10 Step= 662 Resid= 5.890E-06 IS= 10 Step= 663 Resid= 5.769E-06 IS= 10 Step= 664 Resid= 5.729E-06 IS= 10 Step= 665 Resid= 5.592E-06 IS= 10 Step= 666 Resid= 5.630E-06 IS= 10 Step= 667 Resid= 5.408E-06 IS= 10 Step= 668 Resid= 5.197E-06 IS= 10 Step= 669 Resid= 5.187E-06 IS= 10 Step= 670 Resid= 5.532E-06 IS= 10 Step= 671 Resid= 5.178E-06 IS= 10 Step= 672 Resid= 4.934E-06 IS= 10 Step= 673 Resid= 4.781E-06 IS= 10 Step= 674 Resid= 4.913E-06 IS= 10 Step= 675 Resid= 4.869E-06 IS= 10 Step= 676 Resid= 4.707E-06 IS= 10 Step= 677 Resid= 4.627E-06 IS= 10 Step= 678 Resid= 4.633E-06 IS= 10 Step= 679 Resid= 4.790E-06 IS= 10 Step= 680 Resid= 4.836E-06 IS= 10 Step= 681 Resid= 4.519E-06 IS= 10 Step= 682 Resid= 4.149E-06 IS= 10 Step= 683 Resid= 4.041E-06 IS= 10 Step= 684 Resid= 3.998E-06 IS= 10 Step= 685 Resid= 3.941E-06 IS= 10 Step= 686 Resid= 3.865E-06 IS= 10 Step= 687 Resid= 3.785E-06 IS= 10 Step= 688 Resid= 3.655E-06 IS= 10 Step= 689 Resid= 3.602E-06 IS= 10 Step= 690 Resid= 3.530E-06 IS= 10 Step= 691 Resid= 3.479E-06 IS= 10 Step= 692 Resid= 3.422E-06 IS= 10 Step= 693 Resid= 3.351E-06 IS= 10 Step= 694 Resid= 3.333E-06 IS= 10 Step= 695 Resid= 3.224E-06 IS= 10 Step= 696 Resid= 3.147E-06 IS= 10 Step= 697 Resid= 3.159E-06 IS= 10 Step= 698 Resid= 3.102E-06 IS= 10 Step= 699 Resid= 3.090E-06 IS= 10 Step= 700 Resid= 2.992E-06 IS= 10 Step= 701 Resid= 2.879E-06 IS= 10 Step= 702 Resid= 2.877E-06 IS= 10 Step= 703 Resid= 2.860E-06 IS= 10 Step= 704 Resid= 2.804E-06 IS= 10 Step= 705 Resid= 2.823E-06 IS= 10 Step= 706 Resid= 2.773E-06 IS= 10 Step= 707 Resid= 2.722E-06 IS= 10 Step= 708 Resid= 2.741E-06 IS= 10 Step= 709 Resid= 2.657E-06 IS= 10 Step= 710 Resid= 2.571E-06 IS= 10 Step= 711 Resid= 2.553E-06 IS= 10 Step= 712 Resid= 2.529E-06 IS= 10 Step= 713 Resid= 2.506E-06 IS= 10 Step= 714 Resid= 2.482E-06 IS= 10 Step= 715 Resid= 2.444E-06 IS= 10 Step= 716 Resid= 2.435E-06 IS= 10 Step= 717 Resid= 2.446E-06 IS= 10 Step= 718 Resid= 2.406E-06 IS= 10 Step= 719 Resid= 2.355E-06 IS= 10 Step= 720 Resid= 2.303E-06 IS= 10 Step= 721 Resid= 2.251E-06 IS= 10 Step= 722 Resid= 2.221E-06 IS= 10 Step= 723 Resid= 2.174E-06 IS= 10 Step= 724 Resid= 2.141E-06 IS= 10 Step= 725 Resid= 2.110E-06 IS= 10 Step= 726 Resid= 2.064E-06 IS= 10 Step= 727 Resid= 2.044E-06 IS= 10 Step= 728 Resid= 2.019E-06 IS= 10 Step= 729 Resid= 1.983E-06 IS= 10 Step= 730 Resid= 2.050E-06 IS= 10 Step= 731 Resid= 1.979E-06 IS= 10 Step= 732 Resid= 1.966E-06 IS= 10 Step= 733 Resid= 1.919E-06 IS= 10 Step= 734 Resid= 1.887E-06 IS= 10 Step= 735 Resid= 1.830E-06 IS= 10 Step= 736 Resid= 1.867E-06 IS= 10 Step= 737 Resid= 1.789E-06 IS= 10 Step= 738 Resid= 1.725E-06 IS= 10 Step= 739 Resid= 1.696E-06 IS= 10 Step= 740 Resid= 1.673E-06 IS= 10 Step= 741 Resid= 1.650E-06 IS= 10 Step= 742 Resid= 1.634E-06 IS= 10 Step= 743 Resid= 1.602E-06 IS= 10 Step= 744 Resid= 1.600E-06 IS= 10 Step= 745 Resid= 1.585E-06 IS= 10 Step= 746 Resid= 1.578E-06 IS= 10 Step= 747 Resid= 1.552E-06 IS= 10 Step= 748 Resid= 1.525E-06 IS= 10 Step= 749 Resid= 1.534E-06 IS= 10 Step= 750 Resid= 1.516E-06 IS= 10 Step= 751 Resid= 1.466E-06 IS= 10 Step= 752 Resid= 1.461E-06 IS= 10 Step= 753 Resid= 1.482E-06 IS= 10 Step= 754 Resid= 1.458E-06 IS= 10 Step= 755 Resid= 1.440E-06 IS= 10 Step= 756 Resid= 1.426E-06 IS= 10 Step= 757 Resid= 1.416E-06 IS= 10 Step= 758 Resid= 1.430E-06 IS= 10 Step= 759 Resid= 1.413E-06 IS= 10 Step= 760 Resid= 1.404E-06 IS= 10 Step= 761 Resid= 1.386E-06 IS= 10 Step= 762 Resid= 1.380E-06 IS= 10 Step= 763 Resid= 1.384E-06 IS= 10 Step= 764 Resid= 1.367E-06 IS= 10 Step= 765 Resid= 1.361E-06 IS= 10 Step= 766 Resid= 1.363E-06 IS= 10 Step= 767 Resid= 1.347E-06 IS= 10 Step= 768 Resid= 1.339E-06 IS= 10 Step= 769 Resid= 1.329E-06 IS= 10 Step= 770 Resid= 1.328E-06 IS= 10 Step= 771 Resid= 1.340E-06 IS= 10 Step= 772 Resid= 1.352E-06 IS= 10 Step= 773 Resid= 1.333E-06 IS= 10 Step= 774 Resid= 1.310E-06 IS= 10 Step= 775 Resid= 1.274E-06 IS= 10 Step= 776 Resid= 1.261E-06 IS= 10 Step= 777 Resid= 1.256E-06 IS= 10 Step= 778 Resid= 1.236E-06 IS= 10 Step= 779 Resid= 1.230E-06 IS= 10 Step= 780 Resid= 1.226E-06 IS= 10 Step= 781 Resid= 1.220E-06 IS= 10 Step= 782 Resid= 1.195E-06 IS= 10 Step= 783 Resid= 1.194E-06 IS= 10 Step= 784 Resid= 1.183E-06 IS= 10 Step= 785 Resid= 1.167E-06 IS= 10 Step= 786 Resid= 1.163E-06 IS= 10 Step= 787 Resid= 1.145E-06 IS= 10 Step= 788 Resid= 1.131E-06 IS= 10 Step= 789 Resid= 1.114E-06 IS= 10 Step= 790 Resid= 1.077E-06 IS= 10 Step= 791 Resid= 1.067E-06 IS= 10 Step= 792 Resid= 1.045E-06 IS= 10 Step= 793 Resid= 1.038E-06 IS= 10 Step= 794 Resid= 1.025E-06 IS= 10 Step= 795 Resid= 1.035E-06 IS= 10 Step= 796 Resid= 1.005E-06 IS= 10 Step= 797 Resid= 9.925E-07 IS= 10 |RXRISMDT converged in 797 solutePotentialEnergy -3.3040570073788549E+003 -1.6246556490483413E+003 -1.6989467022145123E+004 4.9572433317803785E+002 1.1175509269744339E+003 2.1459619542883897E+003 0.0000000000000000E+000 1.0610832825028726E+003 9.8454042627442668E+003 0.0000000000000000E+000 6.4434090412660510E+002 rism_excessChemicalPotential 6.4434090412664227E+002 -3.8939224438251148E+005 3.9003658528663812E+005 rism_excessChemicalPotentialUC 1.6299003611476007E+003 rism_solventPotentialEnergy -8.0068601084143738E+003 -3.9149033116849529E+005 3.8348347106008092E+005 rism_partialMolarVolume 3.0187112045920661E+004 rism_totalParticlesBox 3.2168806483870612E+004 6.4332882195494094E+004 rism_totalChargeBox -1.9727320270547815E+000 -2.6828784607548088E+004 2.6826811875521034E+004 rism_excessParticlesBox -1.0049935855543335E+003 -2.0147179433558040E+003 rism_excessChargeBox -1.9727320270560105E+000 8.3816465035231420E+002 -8.4013738237937025E+002 rism_excessParticles -1.0049935855543335E+003 -2.0147179433558040E+003 rism_excessCharge -1.9727320270560105E+000 8.3816465035231420E+002 -8.4013738237937025E+002 rism_KirkwoodBuff -3.0153261110552161E+004 -3.0224230822634345E+004 rism_DCFintegral 1.9680430503724683E+007 -1.0004328831325646E+007 rism_-TS 5.4315803349341149E+003 3.9289402118455619E+003 1.5026401230885531E+003 rism_-TS_UC 9.2461975466891874E+002 rism_solvationEnergy -4.7872394308074727E+003 -3.9332118459435704E+005 3.8853394516354956E+005 rism_solvationEnergyUC 7.0528060647868199E+002 rism_partialMolarVolume_dT 5.6682808114558005E+000 rism_excessParticles_dT -1.9811752162418378E-001 -3.9627011619975366E-001 rism_excessCharge_dT -1.4625420728000539E-005 1.6523001303456927E-001 -1.6524463845529727E-001 rism_KirkwoodBuff_dT -5.9442064566157438E+000 -5.9447326111486012E+000 rism_DCFintegral_dT -6.7054265361949016E+004 3.3427100695328059E+004 3D-RISM processing complete. |3D-RISM memory allocation summary |Type Maximum |Integer 0.02997 GB |Real 7.82189 GB |Logical 0.00000 GB |Character 0.00000 GB |------------------------ |Total 7.83688 GB |Timing summary: | Initialize 0.169 | Molec. Dyn. 0.000 | Normal Mode 0.000 | Conj. Grad. 0.000 | Newton 0.000 |------------------------- | Total 0.169 |1st derivative timing summary: | constraints 0.000 | bonds 0.000 | angles 0.010 | torsions 0.000 | pairlist 0.444 | nonbond 0.075 | gen. Born 0.000 | Poisson Boltzmann 0.000 | 3D-RISM 5121.143 | Other 0.146 |------------------------- | Total 5121.675 |MPI timing summary: | egb reduct. 0.000 | mme reduct. 0.146 |CPU Timer summary for 3D-RISM Total Average Minimum Maximum | 3D-RISM Output 681.895 ( 18.00%) 480.564 ( 18.94%) 882.102 ( 17.51%) | Excess Chemical Potential 0.821 ( 86.09%) 0.806 ( 87.32%) 0.839 ( 85.01%) | Other 0.133 ( 13.91%) 0.113 ( 12.24%) 0.153 ( 15.50%) | Thermodynamics 0.954 ( 0.03%) 0.923 ( 0.04%) 0.987 ( 0.02%) | Solvation box resize 4.955 ( 0.16%) 3.137 ( 0.15%) 6.763 ( 0.16%) | FFT 827.431 ( 56.87%) 379.511 ( 41.68%) 1274.077 ( 63.77%) | Overlap 196.050 ( 54.22%) 70.745 ( 28.69%) 321.125 ( 67.43%) | Project 165.492 ( 45.77%) 154.618 ( 62.71%) 176.476 ( 37.06%) | MDIIS Advance 361.591 ( 24.85%) 246.577 ( 27.08%) 476.237 ( 23.84%) | Other 265.888 ( 18.28%) 243.411 ( 26.73%) 287.657 ( 14.40%) | R1RISM 1454.910 ( 99.99%) 910.482 ( 99.98%) 1997.953 ( 99.99%) | RXRISM 1455.053 ( 46.86%) 910.620 ( 44.31%) 1998.065 ( 48.10%) | FFT 845.402 ( 54.94%) 369.680 ( 36.28%) 1316.660 ( 63.97%) | Other 693.289 ( 45.06%) 639.944 ( 62.80%) 742.312 ( 36.06%) | R1RISM 1538.690 ( 99.99%) 1018.938 ( 99.99%) 2058.349 ( 99.99%) | RXRISM_dT 1538.836 ( 49.56%) 1019.076 ( 49.58%) 2058.462 ( 49.55%) | Lennard-Jones 7.364 ( 6.97%) 0.977 ( 1.08%) 14.904 ( 12.21%) | Coulomb 37.456 ( 35.44%) 36.963 ( 40.70%) 37.943 ( 31.09%) | Asymptotics Dcf/TCF-K 24.940 ( 40.98%) 13.358 ( 25.27%) 36.711 ( 53.04%) | Asymptotics DCF-R 35.917 ( 59.01%) 16.950 ( 32.06%) 55.844 ( 80.69%) | Other 0.007 ( 0.01%) 0.006 ( 0.01%) 0.008 ( 0.01%) | Asymptotics 60.864 ( 57.58%) 52.870 ( 58.21%) 69.209 ( 56.70%) | Other 0.012 ( 0.01%) 0.011 ( 0.01%) 0.015 ( 0.01%) | Potential 105.696 ( 3.40%) 90.821 ( 4.42%) 122.054 ( 2.94%) | Solve 3D-RISM 3104.830 ( 99.97%) 2055.235 ( 99.95%) 4154.366 ( 99.98%) | 3D-RISM 3105.795 ( 81.99%) 2056.217 ( 81.05%) 4155.310 ( 82.49%) |3D-RISM Total 3787.798 (100.00%) 2536.853 (100.00%) 5037.557 (100.00%)