Example: DRF: hyperpolarizability H2O in water

Download DIMQM_DRF_Hyperpol.run

#!/bin/sh

# == Expert option == 

# This example demonstrates how to use DRF. Here, the hyperpolarizability is
# calculated of a water molecule surrounded by an environment of 127 water
# molecules. See also: C.R. Jacob, J. Neugebauer, L. Jensen and L. Visscher,
# Comparison of frozen-density embedding and discrete reaction field solvent
# models for molecular properties, Physical Chemistry Chemical Physics 8, 2349
# (2006)


$ADFBIN/adf <<eor
title DRF-TEST H2O in H2O

Basis
H DZ/H
O DZ/O 
END

Symmetry NOSYM

Units
 LENGTH Bohr
End

Atoms
O   0.000000   0.000000   0.000000
H  -1.430143   0.000000   1.107393 
H   1.430143   0.000000   1.107393 
End

DIMQM
 DRF
End

Response 
 ALLCOMPONENTS
 HYPERPOL 0.0428
 DYNAHYP
 HARTREE  
End

EXTERNALS
O   4 water    2, -0.6690, -11.380487, -11.810553,  -4.515226,  9.3005,  3.0236
H   5 water    2,  0.3345, -13.104751, -11.837669,  -3.969549,  0.0690,  1.5118
H   6 water    2,  0.3345, -10.510898, -12.853311,  -3.320199,  0.0690,  1.5118
         ANAL 2
O   7 water    3, -0.6690,  -1.116350,   9.119186,  -3.230948,  9.3005,  3.0236
H   8 water    3,  0.3345,  -2.822714,   9.717033,  -3.180632,  0.0690,  1.5118
H   9 water    3,  0.3345,  -0.123788,  10.538199,  -2.708607,  0.0690,  1.5118
         ANAL 2
O  10 water    4, -0.6690,   4.469332,  -0.503788,   2.210877,  9.3005,  3.0236
H  11 water    4,  0.3345,   4.273576,  -2.085090,   3.066884,  0.0690,  1.5118
H  12 water    4,  0.3345,   5.919073,  -0.737018,   1.154734,  0.0690,  1.5118
         ANAL 2
O  13 water    5, -0.6690, -16.969012,  -3.658353, -10.785713,  9.3005,  3.0236
H  14 water    5,  0.3345, -15.708232,  -4.239969,  -9.626485,  0.0690,  1.5118
H  15 water    5,  0.3345, -16.478125,  -4.360815, -12.378556,  0.0690,  1.5118
         ANAL 2
O  16 water    6, -0.6690, -10.765608,  -4.163577,   0.518032,  9.3005,  3.0236
H  17 water    6,  0.3345,  -9.161172,  -3.986233,  -0.298000,  0.0690,  1.5118
H  18 water    6,  0.3345, -11.974840,  -3.796367,  -0.775995,  0.0690,  1.5118
         ANAL 2
O  19 water    7, -0.6690,  -6.554233,  -9.202975, -11.231254,  9.3005,  3.0236
H  20 water    7,  0.3345,  -8.153024,  -9.653544, -10.515361,  0.0690,  1.5118
H  21 water    7,  0.3345,  -6.907173,  -7.749987, -12.249022,  0.0690,  1.5118
         ANAL 2
O  22 water    8, -0.6690, -14.167136,  -6.558132,  -6.629574,  9.3005,  3.0236
H  23 water    8,  0.3345, -13.746902,  -8.312028,  -6.766757,  0.0690,  1.5118
H  24 water    8,  0.3345, -15.432950,  -6.495396,  -5.339056,  0.0690,  1.5118
         ANAL 2
O  25 water    9, -0.6690,  -1.012338,  -6.537375, -20.632283,  9.3005,  3.0236
H  26 water    9,  0.3345,   0.513580,  -7.016738, -19.787667,  0.0690,  1.5118
H  27 water    9,  0.3345,  -2.258461,  -6.487220, -19.322220,  0.0690,  1.5118
         ANAL 2
O  28 water   10, -0.6690,  -7.973723,   4.333816,   8.858697,  9.3005,  3.0236
H  29 water   10,  0.3345,  -7.392103,   2.717044,   9.423808,  0.0690,  1.5118
H  30 water   10,  0.3345,  -7.341328,   4.477715,   7.170208,  0.0690,  1.5118
         ANAL 2
O  31 water   11, -0.6690,   1.687680, -11.293163,  -2.876367,  9.3005,  3.0236
H  32 water   11,  0.3345,   1.520005, -11.659989,  -4.639568,  0.0690,  1.5118
H  33 water   11,  0.3345,   0.925637,  -9.664781,  -2.678161,  0.0690,  1.5118
         ANAL 2
O  34 water   12, -0.6690,   1.091846,  -1.698117, -18.817171,  9.3005,  3.0236
H  35 water   12,  0.3345,   2.072156,  -2.343260, -20.193538,  0.0690,  1.5118
H  36 water   12,  0.3345,   0.133995,  -3.119042, -18.238305,  0.0690,  1.5118
         ANAL 2
O  37 water   13, -0.6690, -13.852587,  -1.513172,  -3.428477,  9.3005,  3.0236
H  38 water   13,  0.3345, -13.345615,  -1.909476,  -5.118903,  0.0690,  1.5118
H  39 water   13,  0.3345, -15.318863,  -2.533452,  -3.144529,  0.0690,  1.5118
         ANAL 2
O  40 water   14, -0.6690,   5.289604,  -6.812668, -13.105858,  9.3005,  3.0236
H  41 water   14,  0.3345,   7.017101,  -6.621783, -12.604888,  0.0690,  1.5118
H  42 water   14,  0.3345,   4.346729,  -5.977914, -11.807486,  0.0690,  1.5118
         ANAL 2
O  43 water   15, -0.6690, -11.474072, -10.907083,  -9.440850,  9.3005,  3.0236
H  44 water   15,  0.3345, -11.216111, -12.454419, -10.341325,  0.0690,  1.5118
H  45 water   15,  0.3345, -11.176336, -11.335948,  -7.709073,  0.0690,  1.5118
         ANAL 2
O  46 water   16, -0.6690,  -1.645921, -11.435233,   1.480980,  9.3005,  3.0236
H  47 water   16,  0.3345,  -0.305580, -10.473636,   0.739091,  0.0690,  1.5118
H  48 water   16,  0.3345,  -1.729933, -12.940677,   0.481912,  0.0690,  1.5118
         ANAL 2
O  49 water   17, -0.6690,  -7.324684,  -5.018181,   4.387749,  9.3005,  3.0236
H  50 water   17,  0.3345,  -8.818380,  -4.730290,   3.409170,  0.0690,  1.5118
H  51 water   17,  0.3345,  -7.759277,  -6.389120,   5.484697,  0.0690,  1.5118
         ANAL 2
O  52 water   18, -0.6690,   5.208797,  -6.838506,   3.691461,  9.3005,  3.0236
H  53 water   18,  0.3345,   5.265791,  -6.685119,   1.890123,  0.0690,  1.5118
H  54 water   18,  0.3345,   6.391615,  -5.607197,   4.288436,  0.0690,  1.5118
         ANAL 2
O  55 water   19, -0.6690,  -1.248954,  -6.977509,  -2.931094,  9.3005,  3.0236
H  56 water   19,  0.3345,  -2.378326,  -6.595799,  -1.570804,  0.0690,  1.5118
H  57 water   19,  0.3345,  -0.212883,  -5.503084,  -3.086746,  0.0690,  1.5118
         ANAL 2
O  58 water   20, -0.6690,   6.737491,  -0.260656,  -6.588501,  9.3005,  3.0236
H  59 water   20,  0.3345,   6.563018,  -2.046802,  -6.813946,  0.0690,  1.5118
H  60 water   20,  0.3345,   8.299253,   0.148272,  -7.404135,  0.0690,  1.5118
         ANAL 2
O  61 water   21, -0.6690,   5.306243,  -5.543095,  -6.435993,  9.3005,  3.0236
H  62 water   21,  0.3345,   3.812804,  -6.090721,  -7.296990,  0.0690,  1.5118
H  63 water   21,  0.3345,   6.651877,  -6.435286,  -7.251376,  0.0690,  1.5118
         ANAL 2
O  64 water   22, -0.6690,  -5.722143,  -7.593764,  -5.609892,  9.3005,  3.0236
H  65 water   22,  0.3345,  -5.637663,  -7.499595,  -7.414221,  0.0690,  1.5118
H  66 water   22,  0.3345,  -3.997335,  -7.514255,  -5.071065,  0.0690,  1.5118
         ANAL 2
O  67 water   23, -0.6690,  -4.964121,   4.323349,  -3.258997,  9.3005,  3.0236
H  68 water   23,  0.3345,  -6.269204,   5.559515,  -3.058293,  0.0690,  1.5118
H  69 water   23,  0.3345,  -3.431147,   5.226326,  -2.933032,  0.0690,  1.5118
         ANAL 2
O  70 water   24, -0.6690, -10.942326,   0.554379, -13.182449,  9.3005,  3.0236
H  71 water   24,  0.3345,  -9.993653,   2.083340, -13.366497,  0.0690,  1.5118
H  72 water   24,  0.3345, -12.257976,   0.686468, -14.416629,  0.0690,  1.5118
         ANAL 2
O  73 water   25, -0.6690,  -9.296367,   5.399236, -12.624634,  9.3005,  3.0236
H  74 water   25,  0.3345,  -7.787156,   5.399699, -11.627669,  0.0690,  1.5118
H  75 water   25,  0.3345,  -8.713646,   5.570736, -14.328345,  0.0690,  1.5118
         ANAL 2
O  76 water   26, -0.6690,   2.976413, -12.445061,   3.626050,  9.3005,  3.0236
H  77 water   26,  0.3345,   3.661100, -10.770913,   3.633078,  0.0690,  1.5118
H  78 water   26,  0.3345,   1.221500, -12.214985,   3.253348,  0.0690,  1.5118
         ANAL 2
O  79 water   27, -0.6690,  -7.520338,  -2.709606, -16.431855,  9.3005,  3.0236
H  80 water   27,  0.3345,  -8.541446,  -2.016576, -15.109472,  0.0690,  1.5118
H  81 water   27,  0.3345,  -8.126205,  -1.911131, -17.937498,  0.0690,  1.5118
         ANAL 2
O  82 water   28, -0.6690,  -1.697017,  -2.043822,  -8.206757,  9.3005,  3.0236
H  83 water   28,  0.3345,  -1.169364,  -0.432668,  -8.837101,  0.0690,  1.5118
H  84 water   28,  0.3345,  -0.636624,  -2.337803,  -6.771228,  0.0690,  1.5118
         ANAL 2
O  85 water   29, -0.6690,   5.301322,  -9.560473,   8.452236,  9.3005,  3.0236
H  86 water   29,  0.3345,   5.273862,  -8.617629,   6.908897,  0.0690,  1.5118
H  87 water   29,  0.3345,   4.550177,  -8.455441,   9.671362,  0.0690,  1.5118
         ANAL 2
O  88 water   30, -0.6690,   5.994893,  -5.843987,  -1.278668,  9.3005,  3.0236
H  89 water   30,  0.3345,   6.104998,  -5.948818,  -3.081028,  0.0690,  1.5118
H  90 water   30,  0.3345,   7.022997,  -4.420634,  -0.844246,  0.0690,  1.5118
         ANAL 2
O  91 water   31, -0.6690,  -8.499334,   6.307303,   1.262069,  9.3005,  3.0236
H  92 water   31,  0.3345,  -9.264138,   5.216349,   0.038766,  0.0690,  1.5118
H  93 water   31,  0.3345,  -9.841332,   6.720278,   2.402299,  0.0690,  1.5118
         ANAL 2
O  94 water   32, -0.6690,   1.422658,   7.151005,  -6.702457,  9.3005,  3.0236
H  95 water   32,  0.3345,   0.491242,   7.745308,  -5.270378,  0.0690,  1.5118
H  96 water   32,  0.3345,   2.872442,   6.334862,  -5.992754,  0.0690,  1.5118
         ANAL 2
O  97 water   33, -0.6690,   1.165723, -15.863273,  -8.030117,  9.3005,  3.0236
H  98 water   33,  0.3345,  -0.439800, -16.566460,  -8.476689,  0.0690,  1.5118
H  99 water   33,  0.3345,   1.270225, -14.330699,  -8.985052,  0.0690,  1.5118
         ANAL 2
O 100 water   34, -0.6690,  -1.891948, -10.635521,  -8.584698,  9.3005,  3.0236
H 101 water   34,  0.3345,  -2.788166, -10.717520, -10.153685,  0.0690,  1.5118
H 102 water   34,  0.3345,  -2.907812, -11.590566,  -7.432521,  0.0690,  1.5118
         ANAL 2
O 103 water   35, -0.6690,   1.303221,  -6.546667,  -9.290668,  9.3005,  3.0236
H 104 water   35,  0.3345,   0.041455,  -7.803822,  -8.975883,  0.0690,  1.5118
H 105 water   35,  0.3345,   0.439977,  -4.972924,  -9.067678,  0.0690,  1.5118
         ANAL 2
O 106 water   36, -0.6690,  -4.108004,  -6.593872, -16.433977,  9.3005,  3.0236
H 107 water   36,  0.3345,  -4.900893,  -8.114132, -17.009917,  0.0690,  1.5118
H 108 water   36,  0.3345,  -5.447969,  -5.380617, -16.369719,  0.0690,  1.5118
         ANAL 2
O 109 water   37, -0.6690,  -5.920829,  -3.031071,  -2.510728,  9.3005,  3.0236
H 110 water   37,  0.3345,  -5.780713,  -4.560882,  -3.465525,  0.0690,  1.5118
H 111 water   37,  0.3345,  -6.212678,  -1.747904,  -3.751669,  0.0690,  1.5118
         ANAL 2
O 112 water   38, -0.6690,  -5.199834, -12.826876,  -4.968785,  9.3005,  3.0236
H 113 water   38,  0.3345,  -6.704708, -13.433270,  -5.768313,  0.0690,  1.5118
H 114 water   38,  0.3345,  -5.429559, -11.035446,  -4.870676,  0.0690,  1.5118
         ANAL 2
O 115 water   39, -0.6690,  -4.897867,   5.501788, -16.517711,  9.3005,  3.0236
H 116 water   39,  0.3345,  -4.966750,   7.305873, -16.407434,  0.0690,  1.5118
H 117 water   39,  0.3345,  -3.227614,   5.077983, -15.967922,  0.0690,  1.5118
         ANAL 2
O 118 water   40, -0.6690, -17.578987,  -4.993467,  -2.976815,  9.3005,  3.0236
H 119 water   40,  0.3345, -18.763866,  -3.841943,  -2.240856,  0.0690,  1.5118
H 120 water   40,  0.3345, -17.398660,  -6.306125,  -1.745551,  0.0690,  1.5118
         ANAL 2
O 121 water   41, -0.6690,  -3.507768, -17.323802, -10.104425,  9.3005,  3.0236
H 122 water   41,  0.3345,  -4.401937, -18.633093, -10.974965,  0.0690,  1.5118
H 123 water   41,  0.3345,  -4.539528, -16.949546,  -8.666718,  0.0690,  1.5118
         ANAL 2
O 124 water   42, -0.6690, -10.819116,  -4.666408, -11.144871,  9.3005,  3.0236
H 125 water   42,  0.3345, -11.621853,  -4.882965,  -9.538536,  0.0690,  1.5118
H 126 water   42,  0.3345, -10.609162,  -2.877355, -11.308636,  0.0690,  1.5118
         ANAL 2
O 127 water   43, -0.6690,  -6.392055,   0.017935,  -6.732485,  9.3005,  3.0236
H 128 water   43,  0.3345,  -5.821252,   1.226255,  -5.513570,  0.0690,  1.5118
H 129 water   43,  0.3345,  -4.874890,  -0.728009,  -7.375421,  0.0690,  1.5118
         ANAL 2
O 130 water   44, -0.6690, -11.305055,   0.463797,  -8.250657,  9.3005,  3.0236
H 131 water   44,  0.3345,  -9.642283,   0.806741,  -7.626864,  0.0690,  1.5118
H 132 water   44,  0.3345, -11.198987,   0.791088, -10.026387,  0.0690,  1.5118
         ANAL 2
O 133 water   45, -0.6690,   9.003924,   1.260468, -13.978052,  9.3005,  3.0236
H 134 water   45,  0.3345,   8.872949,   1.029479, -12.188880,  0.0690,  1.5118
H 135 water   45,  0.3345,   7.294259,   1.453381, -14.536071,  0.0690,  1.5118
         ANAL 2
O 136 water   46, -0.6690,   1.143175,  -2.768263,  -3.930866,  9.3005,  3.0236
H 137 water   46,  0.3345,   2.949715,  -2.781021,  -3.842132,  0.0690,  1.5118
H 138 water   46,  0.3345,   0.628519,  -1.739393,  -2.535107,  0.0690,  1.5118
         ANAL 2
O 139 water   47, -0.6690,  -5.215466,  -0.716794,   1.975589,  9.3005,  3.0236
H 140 water   47,  0.3345,  -5.881937,  -1.357549,   0.420961,  0.0690,  1.5118
H 141 water   47,  0.3345,  -5.825955,  -1.861526,   3.235942,  0.0690,  1.5118
         ANAL 2
O 142 water   48, -0.6690,  -5.420316,   3.662969,   4.478819,  9.3005,  3.0236
H 143 water   48,  0.3345,  -6.477348,   4.753717,   3.496694,  0.0690,  1.5118
H 144 water   48,  0.3345,  -5.283884,   2.154320,   3.490405,  0.0690,  1.5118
         ANAL 2
O 145 water   49, -0.6690, -10.890417,   3.434227,  -2.589015,  9.3005,  3.0236
H 146 water   49,  0.3345, -11.048285,   1.963503,  -3.630028,  0.0690,  1.5118
H 147 water   49,  0.3345, -12.483490,   3.562647,  -1.742125,  0.0690,  1.5118
         ANAL 2
O 148 water   50, -0.6690,  -5.775320,  11.853646,  -3.101847,  9.3005,  3.0236
H 149 water   50,  0.3345,  -7.420979,  11.268969,  -2.631135,  0.0690,  1.5118
H 150 water   50,  0.3345,  -5.594961,  13.436458,  -2.245210,  0.0690,  1.5118
         ANAL 2
O 151 water   51, -0.6690,   4.649786,   3.675426,  -3.783517,  9.3005,  3.0236
H 152 water   51,  0.3345,   5.304648,   2.161368,  -4.525414,  0.0690,  1.5118
H 153 water   51,  0.3345,   3.400165,   3.100381,  -2.609039,  0.0690,  1.5118
         ANAL 2
O 154 water   52, -0.6690,  -1.567977,   3.410131,  -9.464615,  9.3005,  3.0236
H 155 water   52,  0.3345,  -0.626480,   4.692294,  -8.603645,  0.0690,  1.5118
H 156 water   52,  0.3345,  -1.229747,   3.700148, -11.217631,  0.0690,  1.5118
         ANAL 2
O 157 water   53, -0.6690,  -5.851145,   5.947899,  -8.752976,  9.3005,  3.0236
H 158 water   53,  0.3345,  -4.364358,   4.937402,  -8.952909,  0.0690,  1.5118
H 159 water   53,  0.3345,  -5.233572,   7.643902,  -8.635725,  0.0690,  1.5118
         ANAL 2
O 160 water   54, -0.6690,  -5.554133,  -7.923600,   0.255548,  9.3005,  3.0236
H 161 water   54,  0.3345,  -4.383280,  -9.288428,   0.450222,  0.0690,  1.5118
H 162 water   54,  0.3345,  -6.017691,  -7.479959,   1.946682,  0.0690,  1.5118
         ANAL 2
O 163 water   55, -0.6690, -10.801479,   4.924607, -18.428256,  9.3005,  3.0236
H 164 water   55,  0.3345,  -9.467718,   4.114442, -19.342785,  0.0690,  1.5118
H 165 water   55,  0.3345, -12.082844,   3.656850, -18.278358,  0.0690,  1.5118
         ANAL 2
O 166 water   56, -0.6690,  11.847656,   6.046520,  -5.603357,  9.3005,  3.0236
H 167 water   56,  0.3345,  12.238226,   7.542824,  -4.665201,  0.0690,  1.5118
H 168 water   56,  0.3345,  10.145160,   6.293766,  -6.161903,  0.0690,  1.5118
         ANAL 2
O 169 water   57, -0.6690,   1.386876,  -3.561002,   5.147103,  9.3005,  3.0236
H 170 water   57,  0.3345,   2.355857,  -2.845566,   6.496472,  0.0690,  1.5118
H 171 water   57,  0.3345,   2.259957,  -5.087063,   4.722297,  0.0690,  1.5118
         ANAL 2
O 172 water   58, -0.6690,   9.401772,  -2.164511,   0.065934,  9.3005,  3.0236
H 173 water   58,  0.3345,   9.991920,  -0.603348,  -0.631289,  0.0690,  1.5118
H 174 water   58,  0.3345,  10.908511,  -3.099725,   0.421947,  0.0690,  1.5118
         ANAL 2
O 175 water   59, -0.6690,  -3.306352,  -3.510754,   7.521433,  9.3005,  3.0236
H 176 water   59,  0.3345,  -1.821460,  -3.757765,   6.518621,  0.0690,  1.5118
H 177 water   59,  0.3345,  -4.649769,  -4.184209,   6.514819,  0.0690,  1.5118
         ANAL 2
O 178 water   60, -0.6690,  -3.837669,  11.000091,  -8.559487,  9.3005,  3.0236
H 179 water   60,  0.3345,  -3.743740,  10.833060,  -6.760909,  0.0690,  1.5118
H 180 water   60,  0.3345,  -4.874401,  12.458215,  -8.825308,  0.0690,  1.5118
         ANAL 2
O 181 water   61, -0.6690,  -8.922772,   7.515155,  -5.130050,  9.3005,  3.0236
H 182 water   61,  0.3345,  -7.642400,   6.796299,  -6.186239,  0.0690,  1.5118
H 183 water   61,  0.3345,  -9.987497,   6.119150,  -4.695181,  0.0690,  1.5118
         ANAL 2
O 184 water   62, -0.6690,  -0.328799,   4.856437, -14.284939,  9.3005,  3.0236
H 185 water   62,  0.3345,  -0.201220,   6.618155, -13.895514,  0.0690,  1.5118
H 186 water   62,  0.3345,   1.105603,   4.519559, -15.334049,  0.0690,  1.5118
         ANAL 2
O 187 water   63, -0.6690,  -2.881192, -21.161439, -13.737737,  9.3005,  3.0236
H 188 water   63,  0.3345,  -1.096491, -20.881552, -13.827486,  0.0690,  1.5118
H 189 water   63,  0.3345,  -3.127890, -22.768721, -14.529801,  0.0690,  1.5118
         ANAL 2
O 190 water   64, -0.6690,   4.084301, -17.323502,   4.721371,  9.3005,  3.0236
H 191 water   64,  0.3345,   4.024132, -15.518282,   4.625783,  0.0690,  1.5118
H 192 water   64,  0.3345,   2.369338, -17.818891,   5.013135,  0.0690,  1.5118
         ANAL 2
O 193 water   65, -0.6690, -12.718566,   7.205589,   4.460795,  9.3005,  3.0236
H 194 water   65,  0.3345, -14.459989,   7.694159,   4.479550,  0.0690,  1.5118
H 195 water   65,  0.3345, -11.909758,   8.368880,   5.585148,  0.0690,  1.5118
         ANAL 2
O 196 water   66, -0.6690,   3.646309,  -5.777295,  11.936169,  9.3005,  3.0236
H 197 water   66,  0.3345,   4.697693,  -5.280701,  13.321640,  0.0690,  1.5118
H 198 water   66,  0.3345,   1.980185,  -5.852160,  12.636193,  0.0690,  1.5118
         ANAL 2
O 199 water   67, -0.6690, -11.582902,  -8.009770, -14.717441,  9.3005,  3.0236
H 200 water   67,  0.3345, -11.154529,  -6.961775, -13.306825,  0.0690,  1.5118
H 201 water   67,  0.3345, -13.310153,  -7.607196, -15.072626,  0.0690,  1.5118
         ANAL 2
O 202 water   68, -0.6690, -22.691319,  -4.602067, -11.338511,  9.3005,  3.0236
H 203 water   68,  0.3345, -22.222724,  -6.122637, -12.198701,  0.0690,  1.5118
H 204 water   68,  0.3345, -21.135438,  -3.704687, -11.125091,  0.0690,  1.5118
         ANAL 2
O 205 water   69, -0.6690,   5.964801,   4.513703,   3.703328,  9.3005,  3.0236
H 206 water   69,  0.3345,   5.242911,   3.066205,   2.893841,  0.0690,  1.5118
H 207 water   69,  0.3345,   4.736133,   5.001999,   4.937650,  0.0690,  1.5118
         ANAL 2
O 208 water   70, -0.6690,   4.568726,  15.366721,  -5.272902,  9.3005,  3.0236
H 209 water   70,  0.3345,   6.232090,  14.724940,  -5.577753,  0.0690,  1.5118
H 210 water   70,  0.3345,   4.568866,  17.006209,  -6.036869,  0.0690,  1.5118
         ANAL 2
O 211 water   71, -0.6690, -19.420245,   0.101012, -13.928108,  9.3005,  3.0236
H 212 water   71,  0.3345, -18.314060,  -1.071686, -13.107914,  0.0690,  1.5118
H 213 water   71,  0.3345, -20.713215,   0.433363, -12.707702,  0.0690,  1.5118
         ANAL 2
O 214 water   72, -0.6690,   4.028370,  -8.180716, -24.036693,  9.3005,  3.0236
H 215 water   72,  0.3345,   5.655124,  -8.965858, -24.130737,  0.0690,  1.5118
H 216 water   72,  0.3345,   3.080187,  -9.236487, -22.915137,  0.0690,  1.5118
         ANAL 2
O 217 water   73, -0.6690, -16.598416, -12.079831,  -3.027250,  9.3005,  3.0236
H 218 water   73,  0.3345, -16.867921, -10.478502,  -2.230557,  0.0690,  1.5118
H 219 water   73,  0.3345, -17.759278, -12.096633,  -4.414217,  0.0690,  1.5118
         ANAL 2
O 220 water   74, -0.6690,  -7.269666,  11.013178, -13.834325,  9.3005,  3.0236
H 221 water   74,  0.3345,  -8.505335,  11.789167, -12.765401,  0.0690,  1.5118
H 222 water   74,  0.3345,  -5.999215,  12.281945, -14.052989,  0.0690,  1.5118
         ANAL 2
O 223 water   75, -0.6690,  14.926078,   0.729892,  -0.880692,  9.3005,  3.0236
H 224 water   75,  0.3345,  14.684685,   0.444233,   0.888976,  0.0690,  1.5118
H 225 water   75,  0.3345,  13.432620,   1.604653,  -1.406003,  0.0690,  1.5118
         ANAL 2
O 226 water   76, -0.6690, -10.249930, -15.511937, -12.567035,  9.3005,  3.0236
H 227 water   76,  0.3345, -10.815694, -16.802051, -11.432530,  0.0690,  1.5118
H 228 water   76,  0.3345,  -8.811191, -16.233589, -13.392144,  0.0690,  1.5118
         ANAL 2
O 229 water   77, -0.6690,   6.153774,  -6.810349, -18.378764,  9.3005,  3.0236
H 230 water   77,  0.3345,   5.668826,  -7.601313, -16.826090,  0.0690,  1.5118
H 231 water   77,  0.3345,   7.802386,  -6.142324, -18.051050,  0.0690,  1.5118
         ANAL 2
O 232 water   78, -0.6690,   3.767930, -11.873194, -12.000036,  9.3005,  3.0236
H 233 water   78,  0.3345,   5.530162, -12.150411, -12.298786,  0.0690,  1.5118
H 234 water   78,  0.3345,   3.520665, -10.115524, -12.347997,  0.0690,  1.5118
         ANAL 2
O 235 water   79, -0.6690,   4.238655,   2.169696, -16.376549,  9.3005,  3.0236
H 236 water   79,  0.3345,   3.035922,   0.926926, -16.906254,  0.0690,  1.5118
H 237 water   79,  0.3345,   5.028595,   2.717314, -17.908763,  0.0690,  1.5118
         ANAL 2
O 238 water   80, -0.6690, -14.682710,   0.723814, -16.713445,  9.3005,  3.0236
H 239 water   80,  0.3345, -15.146156,  -0.558170, -17.902276,  0.0690,  1.5118
H 240 water   80,  0.3345, -16.240335,   1.191933, -15.922092,  0.0690,  1.5118
         ANAL 2
O 241 water   81, -0.6690,  -8.561719,  -1.140463, -21.112374,  9.3005,  3.0236
H 242 water   81,  0.3345,  -7.247277,   0.101635, -21.143972,  0.0690,  1.5118
H 243 water   81,  0.3345,  -7.967217,  -2.456683, -22.201304,  0.0690,  1.5118
         ANAL 2
O 244 water   82, -0.6690,   3.098039, -19.304371,  -4.729504,  9.3005,  3.0236
H 245 water   82,  0.3345,   4.475916, -18.539274,  -3.842006,  0.0690,  1.5118
H 246 water   82,  0.3345,   2.316075, -17.936378,  -5.617621,  0.0690,  1.5118
         ANAL 2
O 247 water   83, -0.6690, -11.481971,  -2.627730,   8.985770,  9.3005,  3.0236
H 248 water   83,  0.3345, -12.101813,  -1.963571,   7.421693,  0.0690,  1.5118
H 249 water   83,  0.3345, -12.537175,  -4.058239,   9.320132,  0.0690,  1.5118
         ANAL 2
O 250 water   84, -0.6690, -15.326832,   4.993788,   0.715203,  9.3005,  3.0236
H 251 water   84,  0.3345, -16.282318,   3.624931,   1.411550,  0.0690,  1.5118
H 252 water   84,  0.3345, -14.247083,   5.525313,   2.065484,  0.0690,  1.5118
         ANAL 2
O 253 water   85, -0.6690,   4.699246,  -3.093313, -22.212181,  9.3005,  3.0236
H 254 water   85,  0.3345,   4.440051,  -3.027220, -24.001039,  0.0690,  1.5118
H 255 water   85,  0.3345,   4.907822,  -4.853028, -21.849577,  0.0690,  1.5118
         ANAL 2
O 256 water   86, -0.6690,   5.481254, -14.871569,  -2.300088,  9.3005,  3.0236
H 257 water   86,  0.3345,   6.047930, -15.537006,  -0.716518,  0.0690,  1.5118
H 258 water   86,  0.3345,   4.081230, -13.810063,  -1.870250,  0.0690,  1.5118
         ANAL 2
O 259 water   87, -0.6690,   7.716927,   7.491705,  -0.281469,  9.3005,  3.0236
H 260 water   87,  0.3345,   7.150105,   7.474635,   1.436084,  0.0690,  1.5118
H 261 water   87,  0.3345,   6.704457,   6.239316,  -1.104898,  0.0690,  1.5118
         ANAL 2
O 262 water   88, -0.6690,  -0.099717,  10.178584, -12.503376,  9.3005,  3.0236
H 263 water   88,  0.3345,   1.433195,  10.526454, -11.608534,  0.0690,  1.5118
H 264 water   88,  0.3345,  -1.386488,  10.226885, -11.233132,  0.0690,  1.5118
         ANAL 2
O 265 water   89, -0.6690,   0.174031, -13.358407, -17.219676,  9.3005,  3.0236
H 266 water   89,  0.3345,  -1.538859, -13.329107, -16.639342,  0.0690,  1.5118
H 267 water   89,  0.3345,   1.160347, -13.516677, -15.711781,  0.0690,  1.5118
         ANAL 2
O 268 water   90, -0.6690, -12.876200,  -6.358544,   5.051406,  9.3005,  3.0236
H 269 water   90,  0.3345, -11.965601,  -7.839840,   5.549604,  0.0690,  1.5118
H 270 water   90,  0.3345, -12.072305,  -5.826163,   3.521066,  0.0690,  1.5118
         ANAL 2
O 271 water   91, -0.6690,  10.374968,   3.013642,  -1.655659,  9.3005,  3.0236
H 272 water   91,  0.3345,  10.560607,   4.591503,  -0.791107,  0.0690,  1.5118
H 273 water   91,  0.3345,  10.505731,   3.439691,  -3.408656,  0.0690,  1.5118
         ANAL 2
O 274 water   92, -0.6690, -10.546723,  11.487361,  -1.141891,  9.3005,  3.0236
H 275 water   92,  0.3345, -10.877951,   9.851355,  -1.838588,  0.0690,  1.5118
H 276 water   92,  0.3345, -11.173562,  12.643652,  -2.383534,  0.0690,  1.5118
         ANAL 2
O 277 water   93, -0.6690,  16.771883,   5.466609,  -7.085057,  9.3005,  3.0236
H 278 water   93,  0.3345,  15.059466,   5.871878,  -6.666783,  0.0690,  1.5118
H 279 water   93,  0.3345,  17.622368,   5.393423,  -5.490399,  0.0690,  1.5118
         ANAL 2
O 280 water   94, -0.6690,   3.754576,  11.312079,  -9.304066,  9.3005,  3.0236
H 281 water   94,  0.3345,   3.860036,  12.752066,  -8.214605,  0.0690,  1.5118
H 282 water   94,  0.3345,   3.061607,  10.005884,  -8.262319,  0.0690,  1.5118
         ANAL 2
O 283 water   95, -0.6690, -12.292259,   3.567992,  15.558774,  9.3005,  3.0236
H 284 water   95,  0.3345, -11.551322,   2.039880,  14.936264,  0.0690,  1.5118
H 285 water   95,  0.3345, -13.884701,   3.052556,  16.244347,  0.0690,  1.5118
         ANAL 2
O 286 water   96, -0.6690,  -6.101086, -22.917487,  -8.300376,  9.3005,  3.0236
H 287 water   96,  0.3345,  -4.397039, -23.519615,  -8.227759,  0.0690,  1.5118
H 288 water   96,  0.3345,  -6.818504, -23.760130,  -9.731051,  0.0690,  1.5118
         ANAL 2
O 289 water   97, -0.6690, -16.474111, -10.067162, -10.990268,  9.3005,  3.0236
H 290 water   97,  0.3345, -16.578249,  -8.410617, -11.709043,  0.0690,  1.5118
H 291 water   97,  0.3345, -14.818156, -10.647769, -11.428823,  0.0690,  1.5118
         ANAL 2
O 292 water   98, -0.6690, -19.797465,  -9.667636,  -6.291155,  9.3005,  3.0236
H 293 water   98,  0.3345, -19.300393,  -9.924127,  -8.011250,  0.0690,  1.5118
H 294 water   98,  0.3345, -20.691511,  -8.095365,  -6.307828,  0.0690,  1.5118
         ANAL 2
O 295 water   99, -0.6690,  -5.173425, -12.712808, -15.395169,  9.3005,  3.0236
H 296 water   99,  0.3345,  -6.298389, -11.960535, -16.595239,  0.0690,  1.5118
H 297 water   99,  0.3345,  -5.886903, -12.300045, -13.785150,  0.0690,  1.5118
         ANAL 2
O 298 water  100, -0.6690,  -0.985868,   2.698559, -21.389839,  9.3005,  3.0236
H 299 water  100,  0.3345,  -2.772026,   2.967796, -21.483095,  0.0690,  1.5118
H 300 water  100,  0.3345,  -0.804982,   1.203436, -20.388070,  0.0690,  1.5118
         ANAL 2
O 301 water  101, -0.6690,  -6.036941,   3.692122, -20.942100,  9.3005,  3.0236
H 302 water  101,  0.3345,  -6.140712,   5.167312, -21.983557,  0.0690,  1.5118
H 303 water  101,  0.3345,  -5.389527,   4.295988, -19.364810,  0.0690,  1.5118
         ANAL 2
O 304 water  102, -0.6690,   8.569219,  -3.794649,   6.339855,  9.3005,  3.0236
H 305 water  102,  0.3345,   9.506348,  -2.259851,   6.534192,  0.0690,  1.5118
H 306 water  102,  0.3345,   9.732446,  -5.097927,   6.808906,  0.0690,  1.5118
         ANAL 2
O 307 water  103, -0.6690,   1.629116,  13.174149,  -1.603484,  9.3005,  3.0236
H 308 water  103,  0.3345,   2.665944,  13.034466,  -0.127976,  0.0690,  1.5118
H 309 water  103,  0.3345,   2.665668,  14.042584,  -2.804722,  0.0690,  1.5118
         ANAL 2
O 310 water  104, -0.6690,  -1.793830,  17.039669,  -2.196744,  9.3005,  3.0236
H 311 water  104,  0.3345,  -0.532011,  15.757282,  -2.009931,  0.0690,  1.5118
H 312 water  104,  0.3345,  -1.427265,  17.806465,  -3.793375,  0.0690,  1.5118
         ANAL 2
O 313 water  105, -0.6690,  -7.668774, -18.374941,  -6.401296,  9.3005,  3.0236
H 314 water  105,  0.3345,  -8.484265, -18.612930,  -4.804439,  0.0690,  1.5118
H 315 water  105,  0.3345,  -7.099674, -20.026694,  -6.869723,  0.0690,  1.5118
         ANAL 2
O 316 water  106, -0.6690,  10.403971,  -3.097182, -22.166270,  9.3005,  3.0236
H 317 water  106,  0.3345,   8.729740,  -2.493267, -21.844085,  0.0690,  1.5118
H 318 water  106,  0.3345,  11.118103,  -1.873618, -23.290792,  0.0690,  1.5118
         ANAL 2
O 319 water  107, -0.6690, -15.303927,   1.380876,   7.300949,  9.3005,  3.0236
H 320 water  107,  0.3345, -14.621808,   2.684836,   8.352602,  0.0690,  1.5118
H 321 water  107,  0.3345, -16.432203,   0.470608,   8.382611,  0.0690,  1.5118
         ANAL 2
O 322 water  108, -0.6690,   8.586125,  -8.600562,  -9.057275,  9.3005,  3.0236
H 323 water  108,  0.3345,   8.704894,  -9.813188, -10.394062,  0.0690,  1.5118
H 324 water  108,  0.3345,   8.628559,  -9.589696,  -7.543525,  0.0690,  1.5118
         ANAL 2
O 325 water  109, -0.6690,  16.039129,   1.515730, -10.242663,  9.3005,  3.0236
H 326 water  109,  0.3345,  15.156300,   2.196578, -11.666968,  0.0690,  1.5118
H 327 water  109,  0.3345,  16.442442,   2.957895,  -9.228231,  0.0690,  1.5118
         ANAL 2
O 328 water  110, -0.6690, -15.024905,   4.616965,  -7.229413,  9.3005,  3.0236
H 329 water  110,  0.3345, -13.962809,   5.310927,  -8.518592,  0.0690,  1.5118
H 330 water  110,  0.3345, -14.288526,   3.008247,  -6.853418,  0.0690,  1.5118
         ANAL 2
O 331 water  111, -0.6690,  -3.380516, -15.912024,  -1.000610,  9.3005,  3.0236
H 332 water  111,  0.3345,  -4.224093, -15.041864,  -2.343279,  0.0690,  1.5118
H 333 water  111,  0.3345,  -1.903825, -16.614467,  -1.773642,  0.0690,  1.5118
         ANAL 2
O 334 water  112, -0.6690, -15.260480,   6.494595, -20.095316,  9.3005,  3.0236
H 335 water  112,  0.3345, -13.528966,   6.244388, -19.636069,  0.0690,  1.5118
H 336 water  112,  0.3345, -15.477657,   5.509392, -21.596599,  0.0690,  1.5118
         ANAL 2
O 337 water  113, -0.6690, -18.039071,  -8.431035,   0.810660,  9.3005,  3.0236
H 338 water  113,  0.3345, -19.833638,  -8.649204,   0.751210,  0.0690,  1.5118
H 339 water  113,  0.3345, -17.604258,  -8.725109,   2.541579,  0.0690,  1.5118
         ANAL 2
O 340 water  114, -0.6690,  -1.661337, -24.854339,  -7.595623,  9.3005,  3.0236
H 341 water  114,  0.3345,  -0.939122, -26.256081,  -6.709534,  0.0690,  1.5118
H 342 water  114,  0.3345,  -2.163785, -25.538570,  -9.192816,  0.0690,  1.5118
         ANAL 2
O 343 water  115, -0.6690, -13.114116,   4.624061,  10.656335,  9.3005,  3.0236
H 344 water  115,  0.3345, -12.770746,   4.110895,  12.356450,  0.0690,  1.5118
H 345 water  115,  0.3345, -11.486046,   4.717057,   9.873830,  0.0690,  1.5118
         ANAL 2
O 346 water  116, -0.6690, -12.415589,  11.848047,  -6.994473,  9.3005,  3.0236
H 347 water  116,  0.3345, -11.301690,  10.449794,  -6.719342,  0.0690,  1.5118
H 348 water  116,  0.3345, -12.471232,  12.035653,  -8.792606,  0.0690,  1.5118
         ANAL 2
O 349 water  117, -0.6690,  -6.990293,  15.098132,  -9.148407,  9.3005,  3.0236
H 350 water  117,  0.3345,  -8.451161,  15.701720, -10.027680,  0.0690,  1.5118
H 351 water  117,  0.3345,  -7.148900,  15.784293,  -7.482385,  0.0690,  1.5118
         ANAL 2
O 352 water  118, -0.6690, -12.346254,  10.561505, -12.238735,  9.3005,  3.0236
H 353 water  118,  0.3345, -11.449591,   8.995101, -12.357033,  0.0690,  1.5118
H 354 water  118,  0.3345, -12.498207,  11.126631, -13.950212,  0.0690,  1.5118
         ANAL 2
O 355 water  119, -0.6690,  11.408034,  -1.036518,  -9.303117,  9.3005,  3.0236
H 356 water  119,  0.3345,  13.124204,  -0.467286,  -9.351674,  0.0690,  1.5118
H 357 water  119,  0.3345,  11.316274,  -2.308132, -10.586156,  0.0690,  1.5118
         ANAL 2
O 358 water  120, -0.6690,  -5.118967,  -0.122532,  11.023945,  9.3005,  3.0236
H 359 water  120,  0.3345,  -3.926828,   1.229465,  10.874033,  0.0690,  1.5118
H 360 water  120,  0.3345,  -4.376581,  -1.485878,  10.095642,  0.0690,  1.5118
         ANAL 2
O 361 water  121, -0.6690,  -9.994751,  -0.336500,  13.264888,  9.3005,  3.0236
H 362 water  121,  0.3345,  -8.344869,   0.245734,  12.806085,  0.0690,  1.5118
H 363 water  121,  0.3345, -10.596094,  -1.198957,  11.793118,  0.0690,  1.5118
         ANAL 2
O 364 water  122, -0.6690,  -2.302168,  10.694993,   2.997228,  9.3005,  3.0236
H 365 water  122,  0.3345,  -1.936062,  10.018305,   1.360257,  0.0690,  1.5118
H 366 water  122,  0.3345,  -4.049239,  11.156275,   2.916133,  0.0690,  1.5118
         ANAL 2
O 367 water  123, -0.6690,  13.022958,  -5.274418,   1.238475,  9.3005,  3.0236
H 368 water  123,  0.3345,  14.310336,  -4.634829,   0.140652,  0.0690,  1.5118
H 369 water  123,  0.3345,  13.911524,  -5.785670,   2.728666,  0.0690,  1.5118
         ANAL 2
O 370 water  124, -0.6690,   7.566591,   6.942112,  -9.525069,  9.3005,  3.0236
H 371 water  124,  0.3345,   8.221676,   5.879246, -10.833782,  0.0690,  1.5118
H 372 water  124,  0.3345,   6.672252,   8.244973, -10.405011,  0.0690,  1.5118
         ANAL 2
O 373 water  125, -0.6690,  -2.177550,   7.035558,   6.401299,  9.3005,  3.0236
H 374 water  125,  0.3345,  -2.965515,   5.658507,   5.532692,  0.0690,  1.5118
H 375 water  125,  0.3345,  -2.216274,   8.400616,   5.215260,  0.0690,  1.5118
         ANAL 2
O 376 water  126, -0.6690,   9.007883,  12.608974,  -5.620298,  9.3005,  3.0236
H 377 water  126,  0.3345,  10.262459,  11.860684,  -4.553658,  0.0690,  1.5118
H 378 water  126,  0.3345,   7.974551,  11.220836,  -6.146547,  0.0690,  1.5118
         ANAL 2
O 379 water  127, -0.6690,  -1.447855,  -3.724807, -24.991095,  9.3005,  3.0236
H 380 water  127,  0.3345,   0.236839,  -4.371458, -25.114712,  0.0690,  1.5118
H 381 water  127,  0.3345,  -1.920631,  -4.018901, -23.270180,  0.0690,  1.5118
         ANAL 2
O 382 water  128, -0.6690,  -7.648252,  12.615523,   3.065177,  9.3005,  3.0236
H 383 water  128,  0.3345,  -7.811672,  14.380624,   3.424766,  0.0690,  1.5118
H 384 water  128,  0.3345,  -8.836905,  12.312256,   1.735989,  0.0690,  1.5118
         ANAL 2
END

eor