#### G N O M --- Version 4.6 #### 23-Jun-2016 10:27:55 === Run No 1 === Run title: 10-Jun-2016 (1.000 *074355_016.dat - 1.020 *074309_004.dat ******* Input file(s) : all1H100.dat Condition P(rmin) = 0 is used. Condition P(rmax) = 0 is used. Highest ALPHA is found to be 0.6269E+03 The measure of inconsistency AN1 equals to 0.4524E+00 Alpha Discrp Oscill Stabil Sysdev Positv Valcen Total 0.6269E+06160.8100 1.1407 0.9351 0.0000 1.0000 0.8749 0.38854 0.1254E+06132.5599 1.1335 0.7679 0.0370 1.0000 0.8777 0.39051 0.2508E+05 74.7603 1.1107 0.4248 0.0741 1.0000 0.8879 0.39703 0.5015E+04 31.3817 1.1015 0.1613 0.0370 1.0000 0.9089 0.44848 0.1003E+04 12.3000 1.1832 0.0807 0.3519 1.0000 0.9287 0.56830 0.2006E+03 3.9595 1.2844 0.0405 0.3148 1.0000 0.9392 0.61652 0.4012E+02 1.2413 1.3350 0.0144 0.4444 1.0000 0.9418 0.63035 0.8024E+01 0.7118 1.3531 0.0044 0.8148 1.0000 0.9421 0.73153 0.1605E+01 0.6665 1.3590 0.0037 0.8889 1.0000 0.9421 0.81196 0.3210E+00 0.6568 1.3680 0.0103 0.9259 1.0000 0.9421 0.95090 0.6419E-01 0.6467 1.4138 0.0165 0.9630 1.0000 0.9416 0.93249 0.1284E-01 0.6425 1.4877 0.0150 0.9259 0.9999 0.9412 0.90734 0.2568E-02 0.6415 1.5874 0.0328 0.9259 0.9999 0.9416 0.85772 0.5135E-03 0.6405 2.0197 0.0845 0.9259 0.9999 0.9430 0.67257 0.1027E-03 0.6383 4.6236 0.2751 0.9259 0.9934 0.9321 0.49576 0.2054E-04 0.6339 9.6257 0.3564 0.9630 0.9387 0.7862 0.40653 0.4108E-05 0.6311 12.7590 0.3502 0.9444 0.8677 0.4636 0.35383 0.8217E-06 0.6289 15.6072 0.8302 0.9074 0.7900 0.3432 0.00000 *** Golden section search to maximize estimate *** Alpha Discrp Oscill Stabil Sysdev Positv Valcen Total 0.5935E+00 0.6604 1.3628 0.0068 0.8889 1.0000 0.9421 0.80985 0.2538E+00 0.6553 1.3712 0.0117 0.9259 1.0000 0.9420 0.94922 0.4059E+00 0.6583 1.3655 0.0088 0.9259 1.0000 0.9421 0.95223 0.4693E+00 0.6591 1.3643 0.0080 0.9259 1.0000 0.9421 0.95290 0.5134E+00 0.6596 1.3637 0.0075 0.9259 1.0000 0.9421 0.95326 0.5426E+00 0.6599 1.3633 0.0072 0.9259 1.0000 0.9421 0.95347 0.5615E+00 0.6601 1.3631 0.0070 0.9259 1.0000 0.9421 0.95359 0.5735E+00 0.6602 1.3630 0.0069 0.9259 1.0000 0.9421 0.95367 0.5811E+00 0.6603 1.3629 0.0069 0.8889 1.0000 0.9421 0.80978 0.5689E+00 0.6602 1.3630 0.0070 0.9259 1.0000 0.9421 0.95364 0.5764E+00 0.6603 1.3629 0.0069 0.9259 1.0000 0.9421 0.95368 0.5782E+00 0.6603 1.3629 0.0069 0.9259 1.0000 0.9421 0.95369 0.5793E+00 0.6603 1.3629 0.0069 0.9259 1.0000 0.9421 0.95370 0.5800E+00 0.6603 1.3629 0.0069 0.8889 1.0000 0.9421 0.80978 0.5789E+00 0.6603 1.3629 0.0069 0.9259 1.0000 0.9421 0.95370 0.5796E+00 0.6603 1.3629 0.0069 0.9259 1.0000 0.9421 0.95370 0.5796E+00 0.6603 1.3629 0.0069 0.9259 1.0000 0.9421 0.95370 #### Final results #### Parameter DISCRP OSCILL STABIL SYSDEV POSITV VALCEN Weight 1.000 3.000 3.000 3.000 1.000 1.000 Sigma 0.300 0.600 0.120 0.120 0.120 0.120 Ideal 0.700 1.100 0.000 1.000 1.000 0.950 Current 0.660 1.363 0.007 0.926 1.000 0.942 - - - - - - - - - - - - - - - - - - - - - - - - - Estimate 0.983 0.825 0.997 1.000 1.000 0.996 Angular range : from 0.0142 to 0.2398 Real space range : from 0.00 to 115.00 Highest ALPHA (theor) : 0.627E+06 JOB = 0 Current ALPHA : 0.580E+00 Rg : 0.346E+02 I(0) : 0.374E+00 Total estimate : 0.954 which is AN EXCELLENT solution S J EXP ERROR J REG I REG 0.0000E+00 0.3735E+00 0.2374E-02 0.3727E+00 0.4747E-02 0.3702E+00 0.7121E-02 0.3660E+00 0.9495E-02 0.3603E+00 0.1187E-01 0.3531E+00 0.1424E-01 0.3448E+00 0.2048E-02 0.3445E+00 0.3445E+00 0.1645E-01 0.3384E+00 0.1249E-02 0.3353E+00 0.3353E+00 0.1855E-01 0.3278E+00 0.9648E-03 0.3256E+00 0.3256E+00 0.2062E-01 0.3152E+00 0.8605E-03 0.3152E+00 0.3152E+00 0.2271E-01 0.3034E+00 0.7880E-03 0.3040E+00 0.3040E+00 0.2481E-01 0.2910E+00 0.7339E-03 0.2921E+00 0.2921E+00 0.2692E-01 0.2796E+00 0.6850E-03 0.2796E+00 0.2796E+00 0.2900E-01 0.2670E+00 0.6569E-03 0.2669E+00 0.2669E+00 0.3107E-01 0.2527E+00 0.6121E-03 0.2538E+00 0.2538E+00 0.3316E-01 0.2401E+00 0.5831E-03 0.2405E+00 0.2405E+00 0.3528E-01 0.2265E+00 0.5451E-03 0.2268E+00 0.2268E+00 0.3739E-01 0.2130E+00 0.5286E-03 0.2131E+00 0.2131E+00 0.3946E-01 0.1997E+00 0.5067E-03 0.1998E+00 0.1998E+00 0.4155E-01 0.1866E+00 0.4835E-03 0.1866E+00 0.1866E+00 0.4365E-01 0.1734E+00 0.4608E-03 0.1734E+00 0.1734E+00 0.4575E-01 0.1609E+00 0.4416E-03 0.1607E+00 0.1607E+00 0.4782E-01 0.1491E+00 0.4290E-03 0.1484E+00 0.1484E+00 0.4991E-01 0.1370E+00 0.4050E-03 0.1365E+00 0.1365E+00 0.5203E-01 0.1250E+00 0.3887E-03 0.1249E+00 0.1249E+00 0.5413E-01 0.1142E+00 0.3800E-03 0.1140E+00 0.1140E+00 0.5620E-01 0.1034E+00 0.3678E-03 0.1037E+00 0.1037E+00 0.5832E-01 0.9411E-01 0.3651E-03 0.9381E-01 0.9381E-01 0.6044E-01 0.8414E-01 0.3654E-03 0.8455E-01 0.8455E-01 0.6254E-01 0.7606E-01 0.3578E-03 0.7596E-01 0.7596E-01 0.6461E-01 0.6795E-01 0.3602E-03 0.6811E-01 0.6811E-01 0.6668E-01 0.6106E-01 0.3463E-03 0.6085E-01 0.6085E-01 0.6880E-01 0.5412E-01 0.3396E-03 0.5403E-01 0.5403E-01 0.7092E-01 0.4770E-01 0.3358E-03 0.4783E-01 0.4783E-01 0.7299E-01 0.4202E-01 0.3352E-03 0.4233E-01 0.4233E-01 0.7507E-01 0.3782E-01 0.3260E-03 0.3735E-01 0.3735E-01 0.7717E-01 0.3275E-01 0.3215E-03 0.3285E-01 0.3285E-01 0.7927E-01 0.2882E-01 0.3148E-03 0.2884E-01 0.2884E-01 0.8137E-01 0.2498E-01 0.3145E-03 0.2532E-01 0.2532E-01 0.8344E-01 0.2215E-01 0.3109E-03 0.2227E-01 0.2227E-01 0.8553E-01 0.1943E-01 0.3035E-03 0.1960E-01 0.1960E-01 0.8764E-01 0.1720E-01 0.3007E-03 0.1729E-01 0.1729E-01 0.8972E-01 0.1558E-01 0.3023E-03 0.1535E-01 0.1535E-01 0.9180E-01 0.1372E-01 0.2951E-03 0.1372E-01 0.1372E-01 0.9390E-01 0.1227E-01 0.2930E-03 0.1236E-01 0.1236E-01 0.9601E-01 0.1141E-01 0.2886E-03 0.1124E-01 0.1124E-01 0.9810E-01 0.1051E-01 0.2910E-03 0.1035E-01 0.1035E-01 0.1002E+00 0.9743E-02 0.2871E-03 0.9668E-02 0.9668E-02 0.1023E+00 0.9107E-02 0.2822E-03 0.9138E-02 0.9138E-02 0.1044E+00 0.8884E-02 0.2789E-03 0.8747E-02 0.8747E-02 0.1065E+00 0.8558E-02 0.2796E-03 0.8478E-02 0.8478E-02 0.1086E+00 0.8531E-02 0.2730E-03 0.8305E-02 0.8305E-02 0.1107E+00 0.7866E-02 0.2725E-03 0.8209E-02 0.8209E-02 0.1128E+00 0.8026E-02 0.2726E-03 0.8174E-02 0.8174E-02 0.1148E+00 0.7838E-02 0.2739E-03 0.8182E-02 0.8182E-02 0.1169E+00 0.8318E-02 0.2689E-03 0.8219E-02 0.8219E-02 0.1190E+00 0.8154E-02 0.2660E-03 0.8273E-02 0.8273E-02 0.1211E+00 0.8345E-02 0.2639E-03 0.8335E-02 0.8335E-02 0.1232E+00 0.8134E-02 0.2706E-03 0.8394E-02 0.8394E-02 0.1253E+00 0.8998E-02 0.2853E-03 0.8442E-02 0.8442E-02 0.1274E+00 0.8712E-02 0.2957E-03 0.8477E-02 0.8477E-02 0.1295E+00 0.8545E-02 0.3102E-03 0.8491E-02 0.8491E-02 0.1316E+00 0.8443E-02 0.3214E-03 0.8484E-02 0.8484E-02 0.1337E+00 0.8698E-02 0.3215E-03 0.8452E-02 0.8452E-02 0.1358E+00 0.8004E-02 0.3316E-03 0.8394E-02 0.8394E-02 0.1379E+00 0.8171E-02 0.3386E-03 0.8311E-02 0.8311E-02 0.1400E+00 0.8340E-02 0.3371E-03 0.8205E-02 0.8205E-02 0.1421E+00 0.7761E-02 0.3346E-03 0.8074E-02 0.8074E-02 0.1442E+00 0.8178E-02 0.3466E-03 0.7925E-02 0.7925E-02 0.1463E+00 0.7829E-02 0.3333E-03 0.7756E-02 0.7756E-02 0.1484E+00 0.7542E-02 0.3518E-03 0.7572E-02 0.7572E-02 0.1505E+00 0.7172E-02 0.3404E-03 0.7378E-02 0.7378E-02 0.1526E+00 0.7196E-02 0.3442E-03 0.7168E-02 0.7168E-02 0.1547E+00 0.6961E-02 0.3454E-03 0.6951E-02 0.6951E-02 0.1568E+00 0.6837E-02 0.3499E-03 0.6731E-02 0.6731E-02 0.1589E+00 0.6104E-02 0.3491E-03 0.6508E-02 0.6508E-02 0.1610E+00 0.6297E-02 0.3489E-03 0.6282E-02 0.6282E-02 0.1631E+00 0.6232E-02 0.3496E-03 0.6058E-02 0.6058E-02 0.1652E+00 0.6025E-02 0.3487E-03 0.5838E-02 0.5838E-02 0.1673E+00 0.5949E-02 0.3490E-03 0.5622E-02 0.5622E-02 0.1693E+00 0.5787E-02 0.3515E-03 0.5413E-02 0.5413E-02 0.1714E+00 0.4978E-02 0.3531E-03 0.5212E-02 0.5212E-02 0.1735E+00 0.4870E-02 0.3517E-03 0.5017E-02 0.5017E-02 0.1756E+00 0.4768E-02 0.3509E-03 0.4828E-02 0.4828E-02 0.1777E+00 0.4507E-02 0.3533E-03 0.4646E-02 0.4646E-02 0.1798E+00 0.4562E-02 0.3563E-03 0.4476E-02 0.4476E-02 0.1818E+00 0.4385E-02 0.3505E-03 0.4314E-02 0.4314E-02 0.1840E+00 0.4426E-02 0.3500E-03 0.4158E-02 0.4158E-02 0.1860E+00 0.3704E-02 0.3598E-03 0.4013E-02 0.4013E-02 0.1881E+00 0.3877E-02 0.3509E-03 0.3877E-02 0.3877E-02 0.1902E+00 0.3698E-02 0.3569E-03 0.3748E-02 0.3748E-02 0.1923E+00 0.3460E-02 0.3528E-03 0.3629E-02 0.3629E-02 0.1944E+00 0.3322E-02 0.3580E-03 0.3517E-02 0.3517E-02 0.1964E+00 0.3370E-02 0.3588E-03 0.3415E-02 0.3415E-02 0.1985E+00 0.3274E-02 0.3517E-03 0.3318E-02 0.3318E-02 0.2007E+00 0.3317E-02 0.3578E-03 0.3228E-02 0.3228E-02 0.2028E+00 0.3151E-02 0.3541E-03 0.3146E-02 0.3146E-02 0.2049E+00 0.2989E-02 0.3596E-03 0.3072E-02 0.3072E-02 0.2070E+00 0.2890E-02 0.3549E-03 0.3005E-02 0.3005E-02 0.2090E+00 0.3623E-02 0.3768E-03 0.2946E-02 0.2946E-02 0.2112E+00 0.2982E-02 0.4135E-03 0.2889E-02 0.2889E-02 0.2132E+00 0.2266E-02 0.4482E-03 0.2839E-02 0.2839E-02 0.2153E+00 0.2230E-02 0.4671E-03 0.2792E-02 0.2792E-02 0.2174E+00 0.2981E-02 0.5113E-03 0.2749E-02 0.2749E-02 0.2195E+00 0.2910E-02 0.5234E-03 0.2708E-02 0.2708E-02 0.2216E+00 0.3326E-02 0.5684E-03 0.2669E-02 0.2669E-02 0.2237E+00 0.2839E-02 0.6233E-03 0.2632E-02 0.2632E-02 0.2258E+00 0.3426E-02 0.6388E-03 0.2595E-02 0.2595E-02 0.2279E+00 0.2432E-02 0.7182E-03 0.2557E-02 0.2557E-02 0.2300E+00 0.2852E-02 0.7896E-03 0.2519E-02 0.2519E-02 0.2321E+00 0.1048E-02 0.9067E-03 0.2479E-02 0.2479E-02 0.2341E+00 0.8197E-03 0.1026E-02 0.2438E-02 0.2438E-02 0.2362E+00 0.2223E-02 0.1246E-02 0.2394E-02 0.2394E-02 0.2382E+00 0.1837E-02 0.1839E-02 0.2351E-02 0.2351E-02 0.2398E+00 0.3712E-02 0.3984E-02 0.2315E-02 0.2315E-02 Distance distribution function of particle R P(R) ERROR 0.0000E+00 0.0000E+00 0.0000E+00 0.1438E+01 0.1525E-04 0.1353E-05 0.2875E+01 0.3233E-04 0.2038E-05 0.4312E+01 0.5113E-04 0.2125E-05 0.5750E+01 0.7150E-04 0.1731E-05 0.7188E+01 0.9321E-04 0.1016E-05 0.8625E+01 0.1160E-03 0.4323E-06 0.1006E+02 0.1397E-03 0.1112E-05 0.1150E+02 0.1639E-03 0.1961E-05 0.1294E+02 0.1884E-03 0.2615E-05 0.1438E+02 0.2131E-03 0.2974E-05 0.1581E+02 0.2377E-03 0.2993E-05 0.1725E+02 0.2621E-03 0.2681E-05 0.1869E+02 0.2863E-03 0.2095E-05 0.2012E+02 0.3102E-03 0.1369E-05 0.2156E+02 0.3337E-03 0.9010E-06 0.2300E+02 0.3570E-03 0.1303E-05 0.2444E+02 0.3800E-03 0.2041E-05 0.2588E+02 0.4027E-03 0.2675E-05 0.2731E+02 0.4251E-03 0.3067E-05 0.2875E+02 0.4471E-03 0.3161E-05 0.3019E+02 0.4686E-03 0.2955E-05 0.3162E+02 0.4894E-03 0.2498E-05 0.3306E+02 0.5093E-03 0.1908E-05 0.3450E+02 0.5282E-03 0.1445E-05 0.3594E+02 0.5457E-03 0.1501E-05 0.3738E+02 0.5616E-03 0.2012E-05 0.3881E+02 0.5755E-03 0.2584E-05 0.4025E+02 0.5873E-03 0.3001E-05 0.4169E+02 0.5966E-03 0.3168E-05 0.4312E+02 0.6032E-03 0.3062E-05 0.4456E+02 0.6070E-03 0.2713E-05 0.4600E+02 0.6077E-03 0.2227E-05 0.4744E+02 0.6053E-03 0.1819E-05 0.4888E+02 0.5997E-03 0.1807E-05 0.5031E+02 0.5909E-03 0.2238E-05 0.5175E+02 0.5790E-03 0.2826E-05 0.5319E+02 0.5640E-03 0.3335E-05 0.5462E+02 0.5460E-03 0.3644E-05 0.5606E+02 0.5253E-03 0.3702E-05 0.5750E+02 0.5021E-03 0.3516E-05 0.5894E+02 0.4766E-03 0.3145E-05 0.6038E+02 0.4493E-03 0.2716E-05 0.6181E+02 0.4204E-03 0.2421E-05 0.6325E+02 0.3903E-03 0.2439E-05 0.6469E+02 0.3596E-03 0.2752E-05 0.6612E+02 0.3287E-03 0.3169E-05 0.6756E+02 0.2980E-03 0.3518E-05 0.6900E+02 0.2681E-03 0.3699E-05 0.7044E+02 0.2395E-03 0.3683E-05 0.7188E+02 0.2124E-03 0.3500E-05 0.7331E+02 0.1874E-03 0.3235E-05 0.7475E+02 0.1645E-03 0.3025E-05 0.7619E+02 0.1441E-03 0.3006E-05 0.7762E+02 0.1261E-03 0.3225E-05 0.7906E+02 0.1104E-03 0.3596E-05 0.8050E+02 0.9708E-04 0.3987E-05 0.8194E+02 0.8572E-04 0.4290E-05 0.8338E+02 0.7608E-04 0.4445E-05 0.8481E+02 0.6781E-04 0.4437E-05 0.8625E+02 0.6057E-04 0.4286E-05 0.8769E+02 0.5403E-04 0.4051E-05 0.8912E+02 0.4792E-04 0.3816E-05 0.9056E+02 0.4204E-04 0.3684E-05 0.9200E+02 0.3628E-04 0.3733E-05 0.9344E+02 0.3064E-04 0.3975E-05 0.9488E+02 0.2521E-04 0.4352E-05 0.9631E+02 0.2014E-04 0.4763E-05 0.9775E+02 0.1565E-04 0.5108E-05 0.9919E+02 0.1200E-04 0.5298E-05 0.1006E+03 0.9389E-05 0.5272E-05 0.1021E+03 0.7982E-05 0.5016E-05 0.1035E+03 0.7822E-05 0.4597E-05 0.1049E+03 0.8809E-05 0.4219E-05 0.1064E+03 0.1066E-04 0.4201E-05 0.1078E+03 0.1291E-04 0.4710E-05 0.1092E+03 0.1488E-04 0.5483E-05 0.1107E+03 0.1568E-04 0.5999E-05 0.1121E+03 0.1428E-04 0.5675E-05 0.1136E+03 0.9478E-05 0.3896E-05 0.1150E+03 0.0000E+00 0.0000E+00 Reciprocal space: Rg = 34.58 , I(0) = 0.3735E+00 Real space: Rg = 34.55 +- 0.089 I(0) = 0.3735E+00 +- 0.6447E-03