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)


$AMSBIN/ams <<eor
System
  atoms
     O       0.0000    0.0000    0.0000
     H      -0.7568    0.0000    0.5860
     H       0.7568    0.0000    0.5860
  end
end

Task SinglePoint

Engine ADF
  title DRF-TEST H2O in H2O
  dimqm
     DRF
  end
  externals
     O    4      water 2, -0.6690,     -6.0223,  -6.2499,  -2.3894,  9.3005,  3.0236
     H    5      water 2,  0.3345,     -6.9347,  -6.2642,  -2.1006,  0.0690,  1.5118
     H    6      water 2,  0.3345,     -5.5621,  -6.8017,  -1.7570,  0.0690,  1.5118
     ANAL 2
     O    7      water 3, -0.6690,     -0.5907,   4.8257,  -1.7097,  9.3005,  3.0236
     H    8      water 3,  0.3345,     -1.4937,   5.1420,  -1.6831,  0.0690,  1.5118
     H    9      water 3,  0.3345,     -0.0655,   5.5766,  -1.4333,  0.0690,  1.5118
     ANAL 2
     O   10      water 4, -0.6690,      2.3651,  -0.2666,   1.1699,  9.3005,  3.0236
     H   11      water 4,  0.3345,      2.2615,  -1.1034,   1.6229,  0.0690,  1.5118
     H   12      water 4,  0.3345,      3.1322,  -0.3900,   0.6111,  0.0690,  1.5118
     ANAL 2
     O   13      water 5, -0.6690,     -8.9796,  -1.9359,  -5.7076,  9.3005,  3.0236
     H   14      water 5,  0.3345,     -8.3124,  -2.2437,  -5.0941,  0.0690,  1.5118
     H   15      water 5,  0.3345,     -8.7198,  -2.3076,  -6.5504,  0.0690,  1.5118
     ANAL 2
     O   16      water 6, -0.6690,     -5.6969,  -2.2033,   0.2741,  9.3005,  3.0236
     H   17      water 6,  0.3345,     -4.8479,  -2.1094,  -0.1577,  0.0690,  1.5118
     H   18      water 6,  0.3345,     -6.3368,  -2.0090,  -0.4106,  0.0690,  1.5118
     ANAL 2
     O   19      water 7, -0.6690,     -3.4684,  -4.8700,  -5.9433,  9.3005,  3.0236
     H   20      water 7,  0.3345,     -4.3144,  -5.1084,  -5.5645,  0.0690,  1.5118
     H   21      water 7,  0.3345,     -3.6551,  -4.1011,  -6.4819,  0.0690,  1.5118
     ANAL 2
     O   22      water 8, -0.6690,     -7.4969,  -3.4704,  -3.5082,  9.3005,  3.0236
     H   23      water 8,  0.3345,     -7.2745,  -4.3985,  -3.5808,  0.0690,  1.5118
     H   24      water 8,  0.3345,     -8.1668,  -3.4372,  -2.8253,  0.0690,  1.5118
     ANAL 2
     O   25      water 9, -0.6690,     -0.5357,  -3.4594, -10.9181,  9.3005,  3.0236
     H   26      water 9,  0.3345,      0.2718,  -3.7131, -10.4712,  0.0690,  1.5118
     H   27      water 9,  0.3345,     -1.1951,  -3.4329, -10.2249,  0.0690,  1.5118
     ANAL 2
     O   28      water 10, -0.6690,    -4.2195,   2.2934,   4.6878,  9.3005,  3.0236
     H   29      water 10,  0.3345,    -3.9117,   1.4378,   4.9869,  0.0690,  1.5118
     H   30      water 10,  0.3345,    -3.8849,   2.3695,   3.7943,  0.0690,  1.5118
     ANAL 2
     O   31      water 11, -0.6690,     0.8931,  -5.9761,  -1.5221,  9.3005,  3.0236
     H   32      water 11,  0.3345,     0.8044,  -6.1702,  -2.4552,  0.0690,  1.5118
     H   33      water 11,  0.3345,     0.4898,  -5.1144,  -1.4172,  0.0690,  1.5118
     ANAL 2
     O   34      water 12, -0.6690,     0.5778,  -0.8986,  -9.9576,  9.3005,  3.0236
     H   35      water 12,  0.3345,     1.0965,  -1.2400, -10.6860,  0.0690,  1.5118
     H   36      water 12,  0.3345,     0.0709,  -1.6505,  -9.6513,  0.0690,  1.5118
     ANAL 2
     O   37      water 13, -0.6690,    -7.3305,  -0.8007,  -1.8143,  9.3005,  3.0236
     H   38      water 13,  0.3345,    -7.0622,  -1.0105,  -2.7088,  0.0690,  1.5118
     H   39      water 13,  0.3345,    -8.1064,  -1.3406,  -1.6640,  0.0690,  1.5118
     ANAL 2
     O   40      water 14, -0.6690,     2.7991,  -3.6051,  -6.9353,  9.3005,  3.0236
     H   41      water 14,  0.3345,     3.7133,  -3.5041,  -6.6702,  0.0690,  1.5118
     H   42      water 14,  0.3345,     2.3002,  -3.1634,  -6.2483,  0.0690,  1.5118
     ANAL 2
     O   43      water 15, -0.6690,    -6.0718,  -5.7718,  -4.9959,  9.3005,  3.0236
     H   44      water 15,  0.3345,    -5.9353,  -6.5906,  -5.4724,  0.0690,  1.5118
     H   45      water 15,  0.3345,    -5.9143,  -5.9987,  -4.0795,  0.0690,  1.5118
     ANAL 2
     O   46      water 16, -0.6690,    -0.8710,  -6.0513,   0.7837,  9.3005,  3.0236
     H   47      water 16,  0.3345,    -0.1617,  -5.5424,   0.3911,  0.0690,  1.5118
     H   48      water 16,  0.3345,    -0.9154,  -6.8479,   0.2550,  0.0690,  1.5118
     ANAL 2
     O   49      water 17, -0.6690,    -3.8761,  -2.6555,   2.3219,  9.3005,  3.0236
     H   50      water 17,  0.3345,    -4.6665,  -2.5032,   1.8041,  0.0690,  1.5118
     H   51      water 17,  0.3345,    -4.1060,  -3.3810,   2.9024,  0.0690,  1.5118
     ANAL 2
     O   52      water 18, -0.6690,     2.7564,  -3.6188,   1.9534,  9.3005,  3.0236
     H   53      water 18,  0.3345,     2.7865,  -3.5376,   1.0002,  0.0690,  1.5118
     H   54      water 18,  0.3345,     3.3823,  -2.9672,   2.2693,  0.0690,  1.5118
     ANAL 2
     O   55      water 19, -0.6690,    -0.6609,  -3.6923,  -1.5511,  9.3005,  3.0236
     H   56      water 19,  0.3345,    -1.2586,  -3.4903,  -0.8312,  0.0690,  1.5118
     H   57      water 19,  0.3345,    -0.1127,  -2.9121,  -1.6334,  0.0690,  1.5118
     ANAL 2
     O   58      water 20, -0.6690,     3.5653,  -0.1379,  -3.4865,  9.3005,  3.0236
     H   59      water 20,  0.3345,     3.4730,  -1.0831,  -3.6058,  0.0690,  1.5118
     H   60      water 20,  0.3345,     4.3918,   0.0785,  -3.9181,  0.0690,  1.5118
     ANAL 2
     O   61      water 21, -0.6690,     2.8079,  -2.9333,  -3.4058,  9.3005,  3.0236
     H   62      water 21,  0.3345,     2.0176,  -3.2231,  -3.8614,  0.0690,  1.5118
     H   63      water 21,  0.3345,     3.5200,  -3.4054,  -3.8373,  0.0690,  1.5118
     ANAL 2
     O   64      water 22, -0.6690,    -3.0280,  -4.0184,  -2.9686,  9.3005,  3.0236
     H   65      water 22,  0.3345,    -2.9833,  -3.9686,  -3.9234,  0.0690,  1.5118
     H   66      water 22,  0.3345,    -2.1153,  -3.9764,  -2.6835,  0.0690,  1.5118
     ANAL 2
     O   67      water 23, -0.6690,    -2.6269,   2.2878,  -1.7246,  9.3005,  3.0236
     H   68      water 23,  0.3345,    -3.3175,   2.9420,  -1.6184,  0.0690,  1.5118
     H   69      water 23,  0.3345,    -1.8157,   2.7657,  -1.5521,  0.0690,  1.5118
     ANAL 2
     O   70      water 24, -0.6690,    -5.7904,   0.2934,  -6.9759,  9.3005,  3.0236
     H   71      water 24,  0.3345,    -5.2884,   1.1025,  -7.0732,  0.0690,  1.5118
     H   72      water 24,  0.3345,    -6.4866,   0.3633,  -7.6290,  0.0690,  1.5118
     ANAL 2
     O   73      water 25, -0.6690,    -4.9194,   2.8572,  -6.6807,  9.3005,  3.0236
     H   74      water 25,  0.3345,    -4.1208,   2.8574,  -6.1531,  0.0690,  1.5118
     H   75      water 25,  0.3345,    -4.6111,   2.9479,  -7.5822,  0.0690,  1.5118
     ANAL 2
     O   76      water 26, -0.6690,     1.5750,  -6.5856,   1.9188,  9.3005,  3.0236
     H   77      water 26,  0.3345,     1.9374,  -5.6997,   1.9225,  0.0690,  1.5118
     H   78      water 26,  0.3345,     0.6464,  -6.4639,   1.7216,  0.0690,  1.5118
     ANAL 2
     O   79      water 27, -0.6690,    -3.9796,  -1.4339,  -8.6954,  9.3005,  3.0236
     H   80      water 27,  0.3345,    -4.5199,  -1.0671,  -7.9956,  0.0690,  1.5118
     H   81      water 27,  0.3345,    -4.3002,  -1.0113,  -9.4921,  0.0690,  1.5118
     ANAL 2
     O   82      water 28, -0.6690,    -0.8980,  -1.0815,  -4.3428,  9.3005,  3.0236
     H   83      water 28,  0.3345,    -0.6188,  -0.2290,  -4.6764,  0.0690,  1.5118
     H   84      water 28,  0.3345,    -0.3369,  -1.2371,  -3.5832,  0.0690,  1.5118
     ANAL 2
     O   85      water 29, -0.6690,     2.8053,  -5.0592,   4.4727,  9.3005,  3.0236
     H   86      water 29,  0.3345,     2.7908,  -4.5603,   3.6560,  0.0690,  1.5118
     H   87      water 29,  0.3345,     2.4078,  -4.4744,   5.1179,  0.0690,  1.5118
     ANAL 2
     O   88      water 30, -0.6690,     3.1724,  -3.0925,  -0.6766,  9.3005,  3.0236
     H   89      water 30,  0.3345,     3.2306,  -3.1480,  -1.6304,  0.0690,  1.5118
     H   90      water 30,  0.3345,     3.7164,  -2.3393,  -0.4468,  0.0690,  1.5118
     ANAL 2
     O   91      water 31, -0.6690,    -4.4977,   3.3377,   0.6679,  9.3005,  3.0236
     H   92      water 31,  0.3345,    -4.9024,   2.7604,   0.0205,  0.0690,  1.5118
     H   93      water 31,  0.3345,    -5.2078,   3.5562,   1.2712,  0.0690,  1.5118
     ANAL 2
     O   94      water 32, -0.6690,     0.7528,   3.7841,  -3.5468,  9.3005,  3.0236
     H   95      water 32,  0.3345,     0.2600,   4.0986,  -2.7890,  0.0690,  1.5118
     H   96      water 32,  0.3345,     1.5200,   3.3523,  -3.1712,  0.0690,  1.5118
     ANAL 2
     O   97      water 33, -0.6690,     0.6169,  -8.3945,  -4.2494,  9.3005,  3.0236
     H   98      water 33,  0.3345,    -0.2327,  -8.7666,  -4.4857,  0.0690,  1.5118
     H   99      water 33,  0.3345,     0.6722,  -7.5835,  -4.7547,  0.0690,  1.5118
     ANAL 2
     O  100      water 34, -0.6690,    -1.0012,  -5.6281,  -4.5428,  9.3005,  3.0236
     H  101      water 34,  0.3345,    -1.4754,  -5.6715,  -5.3731,  0.0690,  1.5118
     H  102      water 34,  0.3345,    -1.5387,  -6.1335,  -3.9331,  0.0690,  1.5118
     ANAL 2
     O  103      water 35, -0.6690,     0.6896,  -3.4643,  -4.9164,  9.3005,  3.0236
     H  104      water 35,  0.3345,     0.0219,  -4.1296,  -4.7498,  0.0690,  1.5118
     H  105      water 35,  0.3345,     0.2328,  -2.6316,  -4.7984,  0.0690,  1.5118
     ANAL 2
     O  106      water 36, -0.6690,    -2.1739,  -3.4893,  -8.6965,  9.3005,  3.0236
     H  107      water 36,  0.3345,    -2.5934,  -4.2938,  -9.0013,  0.0690,  1.5118
     H  108      water 36,  0.3345,    -2.8829,  -2.8473,  -8.6625,  0.0690,  1.5118
     ANAL 2
     O  109      water 37, -0.6690,    -3.1332,  -1.6040,  -1.3286,  9.3005,  3.0236
     H  110      water 37,  0.3345,    -3.0590,  -2.4135,  -1.8339,  0.0690,  1.5118
     H  111      water 37,  0.3345,    -3.2876,  -0.9250,  -1.9853,  0.0690,  1.5118
     ANAL 2
     O  112      water 38, -0.6690,    -2.7516,  -6.7877,  -2.6294,  9.3005,  3.0236
     H  113      water 38,  0.3345,    -3.5480,  -7.1086,  -3.0525,  0.0690,  1.5118
     H  114      water 38,  0.3345,    -2.8732,  -5.8397,  -2.5775,  0.0690,  1.5118
     ANAL 2
     O  115      water 39, -0.6690,    -2.5918,   2.9114,  -8.7408,  9.3005,  3.0236
     H  116      water 39,  0.3345,    -2.6283,   3.8661,  -8.6824,  0.0690,  1.5118
     H  117      water 39,  0.3345,    -1.7080,   2.6872,  -8.4499,  0.0690,  1.5118
     ANAL 2
     O  118      water 40, -0.6690,    -9.3024,  -2.6424,  -1.5753,  9.3005,  3.0236
     H  119      water 40,  0.3345,    -9.9294,  -2.0331,  -1.1858,  0.0690,  1.5118
     H  120      water 40,  0.3345,    -9.2070,  -3.3371,  -0.9237,  0.0690,  1.5118
     ANAL 2
     O  121      water 41, -0.6690,    -1.8562,  -9.1674,  -5.3470,  9.3005,  3.0236
     H  122      water 41,  0.3345,    -2.3294,  -9.8602,  -5.8077,  0.0690,  1.5118
     H  123      water 41,  0.3345,    -2.4022,  -8.9693,  -4.5862,  0.0690,  1.5118
     ANAL 2
     O  124      water 42, -0.6690,    -5.7252,  -2.4694,  -5.8976,  9.3005,  3.0236
     H  125      water 42,  0.3345,    -6.1500,  -2.5840,  -5.0476,  0.0690,  1.5118
     H  126      water 42,  0.3345,    -5.6141,  -1.5226,  -5.9843,  0.0690,  1.5118
     ANAL 2
     O  127      water 43, -0.6690,    -3.3825,   0.0095,  -3.5627,  9.3005,  3.0236
     H  128      water 43,  0.3345,    -3.0805,   0.6489,  -2.9177,  0.0690,  1.5118
     H  129      water 43,  0.3345,    -2.5797,  -0.3852,  -3.9029,  0.0690,  1.5118
     ANAL 2
     O  130      water 44, -0.6690,    -5.9824,   0.2454,  -4.3661,  9.3005,  3.0236
     H  131      water 44,  0.3345,    -5.1025,   0.4269,  -4.0360,  0.0690,  1.5118
     H  132      water 44,  0.3345,    -5.9262,   0.4186,  -5.3057,  0.0690,  1.5118
     ANAL 2
     O  133      water 45, -0.6690,     4.7647,   0.6670,  -7.3969,  9.3005,  3.0236
     H  134      water 45,  0.3345,     4.6954,   0.5448,  -6.4501,  0.0690,  1.5118
     H  135      water 45,  0.3345,     3.8600,   0.7691,  -7.6922,  0.0690,  1.5118
     ANAL 2
     O  136      water 46, -0.6690,     0.6049,  -1.4649,  -2.0801,  9.3005,  3.0236
     H  137      water 46,  0.3345,     1.5609,  -1.4717,  -2.0332,  0.0690,  1.5118
     H  138      water 46,  0.3345,     0.3326,  -0.9204,  -1.3415,  0.0690,  1.5118
     ANAL 2
     O  139      water 47, -0.6690,    -2.7599,  -0.3793,   1.0454,  9.3005,  3.0236
     H  140      water 47,  0.3345,    -3.1126,  -0.7184,   0.2228,  0.0690,  1.5118
     H  141      water 47,  0.3345,    -3.0830,  -0.9851,   1.7124,  0.0690,  1.5118
     ANAL 2
     O  142      water 48, -0.6690,    -2.8683,   1.9384,   2.3701,  9.3005,  3.0236
     H  143      water 48,  0.3345,    -3.4277,   2.5156,   1.8504,  0.0690,  1.5118
     H  144      water 48,  0.3345,    -2.7961,   1.1400,   1.8470,  0.0690,  1.5118
     ANAL 2
     O  145      water 49, -0.6690,    -5.7630,   1.8173,  -1.3700,  9.3005,  3.0236
     H  146      water 49,  0.3345,    -5.8465,   1.0390,  -1.9209,  0.0690,  1.5118
     H  147      water 49,  0.3345,    -6.6060,   1.8853,  -0.9219,  0.0690,  1.5118
     ANAL 2
     O  148      water 50, -0.6690,    -3.0562,   6.2727,  -1.6414,  9.3005,  3.0236
     H  149      water 50,  0.3345,    -3.9270,   5.9633,  -1.3923,  0.0690,  1.5118
     H  150      water 50,  0.3345,    -2.9607,   7.1103,  -1.1881,  0.0690,  1.5118
     ANAL 2
     O  151      water 51, -0.6690,     2.4606,   1.9450,  -2.0022,  9.3005,  3.0236
     H  152      water 51,  0.3345,     2.8071,   1.1437,  -2.3947,  0.0690,  1.5118
     H  153      water 51,  0.3345,     1.7993,   1.6407,  -1.3806,  0.0690,  1.5118
     ANAL 2
     O  154      water 52, -0.6690,    -0.8297,   1.8046,  -5.0085,  9.3005,  3.0236
     H  155      water 52,  0.3345,    -0.3315,   2.4831,  -4.5529,  0.0690,  1.5118
     H  156      water 52,  0.3345,    -0.6508,   1.9580,  -5.9361,  0.0690,  1.5118
     ANAL 2
     O  157      water 53, -0.6690,    -3.0963,   3.1475,  -4.6319,  9.3005,  3.0236
     H  158      water 53,  0.3345,    -2.3095,   2.6128,  -4.7377,  0.0690,  1.5118
     H  159      water 53,  0.3345,    -2.7695,   4.0450,  -4.5698,  0.0690,  1.5118
     ANAL 2
     O  160      water 54, -0.6690,    -2.9391,  -4.1930,   0.1352,  9.3005,  3.0236
     H  161      water 54,  0.3345,    -2.3195,  -4.9152,   0.2382,  0.0690,  1.5118
     H  162      water 54,  0.3345,    -3.1844,  -3.9582,   1.0301,  0.0690,  1.5118
     ANAL 2
     O  163      water 55, -0.6690,    -5.7159,   2.6060,  -9.7518,  9.3005,  3.0236
     H  164      water 55,  0.3345,    -5.0101,   2.1773, -10.2358,  0.0690,  1.5118
     H  165      water 55,  0.3345,    -6.3940,   1.9351,  -9.6725,  0.0690,  1.5118
     ANAL 2
     O  166      water 56, -0.6690,     6.2695,   3.1997,  -2.9652,  9.3005,  3.0236
     H  167      water 56,  0.3345,     6.4762,   3.9915,  -2.4687,  0.0690,  1.5118
     H  168      water 56,  0.3345,     5.3686,   3.3305,  -3.2607,  0.0690,  1.5118
     ANAL 2
     O  169      water 57, -0.6690,     0.7339,  -1.8844,   2.7237,  9.3005,  3.0236
     H  170      water 57,  0.3345,     1.2467,  -1.5058,   3.4378,  0.0690,  1.5118
     H  171      water 57,  0.3345,     1.1959,  -2.6920,   2.4989,  0.0690,  1.5118
     ANAL 2
     O  172      water 58, -0.6690,     4.9752,  -1.1454,   0.0349,  9.3005,  3.0236
     H  173      water 58,  0.3345,     5.2875,  -0.3193,  -0.3341,  0.0690,  1.5118
     H  174      water 58,  0.3345,     5.7725,  -1.6403,   0.2233,  0.0690,  1.5118
     ANAL 2
     O  175      water 59, -0.6690,    -1.7496,  -1.8578,   3.9802,  9.3005,  3.0236
     H  176      water 59,  0.3345,    -0.9639,  -1.9885,   3.4495,  0.0690,  1.5118
     H  177      water 59,  0.3345,    -2.4606,  -2.2142,   3.4475,  0.0690,  1.5118
     ANAL 2
     O  178      water 60, -0.6690,    -2.0308,   5.8210,  -4.5295,  9.3005,  3.0236
     H  179      water 60,  0.3345,    -1.9811,   5.7326,  -3.5777,  0.0690,  1.5118
     H  180      water 60,  0.3345,    -2.5794,   6.5926,  -4.6702,  0.0690,  1.5118
     ANAL 2
     O  181      water 61, -0.6690,    -4.7217,   3.9768,  -2.7147,  9.3005,  3.0236
     H  182      water 61,  0.3345,    -4.0442,   3.5964,  -3.2736,  0.0690,  1.5118
     H  183      water 61,  0.3345,    -5.2852,   3.2381,  -2.4846,  0.0690,  1.5118
     ANAL 2
     O  184      water 62, -0.6690,    -0.1740,   2.5699,  -7.5593,  9.3005,  3.0236
     H  185      water 62,  0.3345,    -0.1065,   3.5022,  -7.3532,  0.0690,  1.5118
     H  186      water 62,  0.3345,     0.5851,   2.3916,  -8.1144,  0.0690,  1.5118
     ANAL 2
     O  187      water 63, -0.6690,    -1.5247, -11.1982,  -7.2697,  9.3005,  3.0236
     H  188      water 63,  0.3345,    -0.5802, -11.0500,  -7.3172,  0.0690,  1.5118
     H  189      water 63,  0.3345,    -1.6552, -12.0487,  -7.6888,  0.0690,  1.5118
     ANAL 2
     O  190      water 64, -0.6690,     2.1613,  -9.1672,   2.4984,  9.3005,  3.0236
     H  191      water 64,  0.3345,     2.1295,  -8.2119,   2.4479,  0.0690,  1.5118
     H  192      water 64,  0.3345,     1.2538,  -9.4294,   2.6528,  0.0690,  1.5118
     ANAL 2
     O  193      water 65, -0.6690,    -6.7304,   3.8130,   2.3606,  9.3005,  3.0236
     H  194      water 65,  0.3345,    -7.6519,   4.0716,   2.3705,  0.0690,  1.5118
     H  195      water 65,  0.3345,    -6.3024,   4.4286,   2.9555,  0.0690,  1.5118
     ANAL 2
     O  196      water 66, -0.6690,     1.9295,  -3.0572,   6.3163,  9.3005,  3.0236
     H  197      water 66,  0.3345,     2.4859,  -2.7944,   7.0495,  0.0690,  1.5118
     H  198      water 66,  0.3345,     1.0479,  -3.0968,   6.6868,  0.0690,  1.5118
     ANAL 2
     O  199      water 67, -0.6690,    -6.1294,  -4.2386,  -7.7881,  9.3005,  3.0236
     H  200      water 67,  0.3345,    -5.9027,  -3.6840,  -7.0417,  0.0690,  1.5118
     H  201      water 67,  0.3345,    -7.0434,  -4.0256,  -7.9761,  0.0690,  1.5118
     ANAL 2
     O  202      water 68, -0.6690,   -12.0077,  -2.4353,  -6.0001,  9.3005,  3.0236
     H  203      water 68,  0.3345,   -11.7598,  -3.2400,  -6.4553,  0.0690,  1.5118
     H  204      water 68,  0.3345,   -11.1844,  -1.9604,  -5.8871,  0.0690,  1.5118
     ANAL 2
     O  205      water 69, -0.6690,     3.1564,   2.3885,   1.9597,  9.3005,  3.0236
     H  206      water 69,  0.3345,     2.7744,   1.6226,   1.5314,  0.0690,  1.5118
     H  207      water 69,  0.3345,     2.5063,   2.6469,   2.6129,  0.0690,  1.5118
     ANAL 2
     O  208      water 70, -0.6690,     2.4177,   8.1317,  -2.7903,  9.3005,  3.0236
     H  209      water 70,  0.3345,     3.2979,   7.7921,  -2.9516,  0.0690,  1.5118
     H  210      water 70,  0.3345,     2.4177,   8.9993,  -3.1946,  0.0690,  1.5118
     ANAL 2
     O  211      water 71, -0.6690,   -10.2768,   0.0535,  -7.3704,  9.3005,  3.0236
     H  212      water 71,  0.3345,    -9.6914,  -0.5671,  -6.9364,  0.0690,  1.5118
     H  213      water 71,  0.3345,   -10.9610,   0.2293,  -6.7246,  0.0690,  1.5118
     ANAL 2
     O  214      water 72, -0.6690,     2.1317,  -4.3290, -12.7197,  9.3005,  3.0236
     H  215      water 72,  0.3345,     2.9926,  -4.7445, -12.7694,  0.0690,  1.5118
     H  216      water 72,  0.3345,     1.6300,  -4.8877, -12.1262,  0.0690,  1.5118
     ANAL 2
     O  217      water 73, -0.6690,    -8.7835,  -6.3924,  -1.6020,  9.3005,  3.0236
     H  218      water 73,  0.3345,    -8.9261,  -5.5450,  -1.1804,  0.0690,  1.5118
     H  219      water 73,  0.3345,    -9.3978,  -6.4013,  -2.3359,  0.0690,  1.5118
     ANAL 2
     O  220      water 74, -0.6690,    -3.8469,   5.8279,  -7.3208,  9.3005,  3.0236
     H  221      water 74,  0.3345,    -4.5008,   6.2386,  -6.7552,  0.0690,  1.5118
     H  222      water 74,  0.3345,    -3.1746,   6.4993,  -7.4365,  0.0690,  1.5118
     ANAL 2
     O  223      water 75, -0.6690,     7.8985,   0.3862,  -0.4660,  9.3005,  3.0236
     H  224      water 75,  0.3345,     7.7708,   0.2351,   0.4704,  0.0690,  1.5118
     H  225      water 75,  0.3345,     7.1082,   0.8491,  -0.7440,  0.0690,  1.5118
     ANAL 2
     O  226      water 76, -0.6690,    -5.4240,  -8.2086,  -6.6502,  9.3005,  3.0236
     H  227      water 76,  0.3345,    -5.7234,  -8.8913,  -6.0498,  0.0690,  1.5118
     H  228      water 76,  0.3345,    -4.6627,  -8.5904,  -7.0868,  0.0690,  1.5118
     ANAL 2
     O  229      water 77, -0.6690,     3.2564,  -3.6039,  -9.7256,  9.3005,  3.0236
     H  230      water 77,  0.3345,     2.9998,  -4.0224,  -8.9040,  0.0690,  1.5118
     H  231      water 77,  0.3345,     4.1288,  -3.2504,  -9.5522,  0.0690,  1.5118
     ANAL 2
     O  232      water 78, -0.6690,     1.9939,  -6.2830,  -6.3501,  9.3005,  3.0236
     H  233      water 78,  0.3345,     2.9264,  -6.4297,  -6.5082,  0.0690,  1.5118
     H  234      water 78,  0.3345,     1.8631,  -5.3529,  -6.5343,  0.0690,  1.5118
     ANAL 2
     O  235      water 79, -0.6690,     2.2430,   1.1482,  -8.6661,  9.3005,  3.0236
     H  236      water 79,  0.3345,     1.6065,   0.4905,  -8.9464,  0.0690,  1.5118
     H  237      water 79,  0.3345,     2.6610,   1.4379,  -9.4769,  0.0690,  1.5118
     ANAL 2
     O  238      water 80, -0.6690,    -7.7698,   0.3830,  -8.8444,  9.3005,  3.0236
     H  239      water 80,  0.3345,    -8.0150,  -0.2954,  -9.4735,  0.0690,  1.5118
     H  240      water 80,  0.3345,    -8.5940,   0.6307,  -8.4256,  0.0690,  1.5118
     ANAL 2
     O  241      water 81, -0.6690,    -4.5307,  -0.6035, -11.1722,  9.3005,  3.0236
     H  242      water 81,  0.3345,    -3.8351,   0.0538, -11.1889,  0.0690,  1.5118
     H  243      water 81,  0.3345,    -4.2161,  -1.3000, -11.7484,  0.0690,  1.5118
     ANAL 2
     O  244      water 82, -0.6690,     1.6394, -10.2154,  -2.5027,  9.3005,  3.0236
     H  245      water 82,  0.3345,     2.3686,  -9.8106,  -2.0331,  0.0690,  1.5118
     H  246      water 82,  0.3345,     1.2256,  -9.4915,  -2.9727,  0.0690,  1.5118
     ANAL 2
     O  247      water 83, -0.6690,    -6.0760,  -1.3905,   4.7551,  9.3005,  3.0236
     H  248      water 83,  0.3345,    -6.4040,  -1.0391,   3.9274,  0.0690,  1.5118
     H  249      water 83,  0.3345,    -6.6344,  -2.1475,   4.9320,  0.0690,  1.5118
     ANAL 2
     O  250      water 84, -0.6690,    -8.1106,   2.6426,   0.3785,  9.3005,  3.0236
     H  251      water 84,  0.3345,    -8.6162,   1.9182,   0.7470,  0.0690,  1.5118
     H  252      water 84,  0.3345,    -7.5392,   2.9239,   1.0930,  0.0690,  1.5118
     ANAL 2
     O  253      water 85, -0.6690,     2.4867,  -1.6369, -11.7542,  9.3005,  3.0236
     H  254      water 85,  0.3345,     2.3496,  -1.6019, -12.7008,  0.0690,  1.5118
     H  255      water 85,  0.3345,     2.5971,  -2.5681, -11.5623,  0.0690,  1.5118
     ANAL 2
     O  256      water 86, -0.6690,     2.9006,  -7.8697,  -1.2172,  9.3005,  3.0236
     H  257      water 86,  0.3345,     3.2004,  -8.2218,  -0.3792,  0.0690,  1.5118
     H  258      water 86,  0.3345,     2.1597,  -7.3080,  -0.9897,  0.0690,  1.5118
     ANAL 2
     O  259      water 87, -0.6690,     4.0836,   3.9644,  -0.1489,  9.3005,  3.0236
     H  260      water 87,  0.3345,     3.7837,   3.9554,   0.7599,  0.0690,  1.5118
     H  261      water 87,  0.3345,     3.5478,   3.3017,  -0.5847,  0.0690,  1.5118
     ANAL 2
     O  262      water 88, -0.6690,    -0.0528,   5.3863,  -6.6165,  9.3005,  3.0236
     H  263      water 88,  0.3345,     0.7584,   5.5704,  -6.1430,  0.0690,  1.5118
     H  264      water 88,  0.3345,    -0.7337,   5.4118,  -5.9443,  0.0690,  1.5118
     ANAL 2
     O  265      water 89, -0.6690,     0.0921,  -7.0690,  -9.1123,  9.3005,  3.0236
     H  266      water 89,  0.3345,    -0.8143,  -7.0535,  -8.8052,  0.0690,  1.5118
     H  267      water 89,  0.3345,     0.6140,  -7.1527,  -8.3143,  0.0690,  1.5118
     ANAL 2
     O  268      water 90, -0.6690,    -6.8138,  -3.3648,   2.6731,  9.3005,  3.0236
     H  269      water 90,  0.3345,    -6.3319,  -4.1487,   2.9367,  0.0690,  1.5118
     H  270      water 90,  0.3345,    -6.3884,  -3.0831,   1.8633,  0.0690,  1.5118
     ANAL 2
     O  271      water 91, -0.6690,     5.4902,   1.5948,  -0.8761,  9.3005,  3.0236
     H  272      water 91,  0.3345,     5.5884,   2.4297,  -0.4186,  0.0690,  1.5118
     H  273      water 91,  0.3345,     5.5594,   1.8202,  -1.8038,  0.0690,  1.5118
     ANAL 2
     O  274      water 92, -0.6690,    -5.5811,   6.0788,  -0.6043,  9.3005,  3.0236
     H  275      water 92,  0.3345,    -5.7564,   5.2131,  -0.9729,  0.0690,  1.5118
     H  276      water 92,  0.3345,    -5.9128,   6.6907,  -1.2613,  0.0690,  1.5118
     ANAL 2
     O  277      water 93, -0.6690,     8.8753,   2.8928,  -3.7493,  9.3005,  3.0236
     H  278      water 93,  0.3345,     7.9691,   3.1073,  -3.5279,  0.0690,  1.5118
     H  279      water 93,  0.3345,     9.3254,   2.8541,  -2.9054,  0.0690,  1.5118
     ANAL 2
     O  280      water 94, -0.6690,     1.9868,   5.9861,  -4.9235,  9.3005,  3.0236
     H  281      water 94,  0.3345,     2.0426,   6.7481,  -4.3470,  0.0690,  1.5118
     H  282      water 94,  0.3345,     1.6201,   5.2949,  -4.3722,  0.0690,  1.5118
     ANAL 2
     O  283      water 95, -0.6690,    -6.5048,   1.8881,   8.2333,  9.3005,  3.0236
     H  284      water 95,  0.3345,    -6.1127,   1.0795,   7.9039,  0.0690,  1.5118
     H  285      water 95,  0.3345,    -7.3475,   1.6153,   8.5961,  0.0690,  1.5118
     ANAL 2
     O  286      water 96, -0.6690,    -3.2286, -12.1274,  -4.3924,  9.3005,  3.0236
     H  287      water 96,  0.3345,    -2.3268, -12.4460,  -4.3539,  0.0690,  1.5118
     H  288      water 96,  0.3345,    -3.6082, -12.5733,  -5.1495,  0.0690,  1.5118
     ANAL 2
     O  289      water 97, -0.6690,    -8.7177,  -5.3273,  -5.8158,  9.3005,  3.0236
     H  290      water 97,  0.3345,    -8.7728,  -4.4507,  -6.1962,  0.0690,  1.5118
     H  291      water 97,  0.3345,    -7.8414,  -5.6346,  -6.0479,  0.0690,  1.5118
     ANAL 2
     O  292      water 98, -0.6690,   -10.4764,  -5.1159,  -3.3291,  9.3005,  3.0236
     H  293      water 98,  0.3345,   -10.2133,  -5.2516,  -4.2394,  0.0690,  1.5118
     H  294      water 98,  0.3345,   -10.9495,  -4.2839,  -3.3380,  0.0690,  1.5118
     ANAL 2
     O  295      water 99, -0.6690,    -2.7377,  -6.7273,  -8.1468,  9.3005,  3.0236
     H  296      water 99,  0.3345,    -3.3330,  -6.3292,  -8.7818,  0.0690,  1.5118
     H  297      water 99,  0.3345,    -3.1152,  -6.5089,  -7.2948,  0.0690,  1.5118
     ANAL 2
     O  298      water 100, -0.6690,   -0.5217,   1.4280, -11.3190,  9.3005,  3.0236
     H  299      water 100,  0.3345,   -1.4669,   1.5705, -11.3684,  0.0690,  1.5118
     H  300      water 100,  0.3345,   -0.4260,   0.6368, -10.7889,  0.0690,  1.5118
     ANAL 2
     O  301      water 101, -0.6690,   -3.1946,   1.9538, -11.0821,  9.3005,  3.0236
     H  302      water 101,  0.3345,   -3.2495,   2.7344, -11.6332,  0.0690,  1.5118
     H  303      water 101,  0.3345,   -2.8520,   2.2733, -10.2474,  0.0690,  1.5118
     ANAL 2
     O  304      water 102, -0.6690,    4.5346,  -2.0080,   3.3549,  9.3005,  3.0236
     H  305      water 102,  0.3345,    5.0305,  -1.1959,   3.4577,  0.0690,  1.5118
     H  306      water 102,  0.3345,    5.1502,  -2.6977,   3.6031,  0.0690,  1.5118
     ANAL 2
     O  307      water 103, -0.6690,    0.8621,   6.9715,  -0.8485,  9.3005,  3.0236
     H  308      water 103,  0.3345,    1.4108,   6.8975,  -0.0677,  0.0690,  1.5118
     H  309      water 103,  0.3345,    1.4106,   7.4310,  -1.4842,  0.0690,  1.5118
     ANAL 2
     O  310      water 104, -0.6690,   -0.9493,   9.0170,  -1.1625,  9.3005,  3.0236
     H  311      water 104,  0.3345,   -0.2815,   8.3384,  -1.0636,  0.0690,  1.5118
     H  312      water 104,  0.3345,   -0.7553,   9.4228,  -2.0074,  0.0690,  1.5118
     ANAL 2
     O  313      water 105, -0.6690,   -4.0581,  -9.7236,  -3.3874,  9.3005,  3.0236
     H  314      water 105,  0.3345,   -4.4897,  -9.8495,  -2.5424,  0.0690,  1.5118
     H  315      water 105,  0.3345,   -3.7570, -10.5977,  -3.6353,  0.0690,  1.5118
     ANAL 2
     O  316      water 106, -0.6690,    5.5055,  -1.6390, -11.7299,  9.3005,  3.0236
     H  317      water 106,  0.3345,    4.6196,  -1.3194, -11.5594,  0.0690,  1.5118
     H  318      water 106,  0.3345,    5.8834,  -0.9915, -12.3250,  0.0690,  1.5118
     ANAL 2
     O  319      water 107, -0.6690,   -8.0985,   0.7307,   3.8635,  9.3005,  3.0236
     H  320      water 107,  0.3345,   -7.7375,   1.4208,   4.4200,  0.0690,  1.5118
     H  321      water 107,  0.3345,   -8.6955,   0.2490,   4.4359,  0.0690,  1.5118
     ANAL 2
     O  322      water 108, -0.6690,    4.5436,  -4.5512,  -4.7929,  9.3005,  3.0236
     H  323      water 108,  0.3345,    4.6064,  -5.1929,  -5.5003,  0.0690,  1.5118
     H  324      water 108,  0.3345,    4.5660,  -5.0746,  -3.9919,  0.0690,  1.5118
     ANAL 2
     O  325      water 109, -0.6690,    8.4875,   0.8021,  -5.4202,  9.3005,  3.0236
     H  326      water 109,  0.3345,    8.0204,   1.1624,  -6.1739,  0.0690,  1.5118
     H  327      water 109,  0.3345,    8.7010,   1.5653,  -4.8834,  0.0690,  1.5118
     ANAL 2
     O  328      water 110, -0.6690,   -7.9508,   2.4432,  -3.8256,  9.3005,  3.0236
     H  329      water 110,  0.3345,   -7.3888,   2.8104,  -4.5078,  0.0690,  1.5118
     H  330      water 110,  0.3345,   -7.5612,   1.5919,  -3.6267,  0.0690,  1.5118
     ANAL 2
     O  331      water 111, -0.6690,   -1.7889,  -8.4203,  -0.5295,  9.3005,  3.0236
     H  332      water 111,  0.3345,   -2.2353,  -7.9598,  -1.2400,  0.0690,  1.5118
     H  333      water 111,  0.3345,   -1.0075,  -8.7920,  -0.9386,  0.0690,  1.5118
     ANAL 2
     O  334      water 112, -0.6690,   -8.0755,   3.4368, -10.6340,  9.3005,  3.0236
     H  335      water 112,  0.3345,   -7.1592,   3.3044, -10.3910,  0.0690,  1.5118
     H  336      water 112,  0.3345,   -8.1904,   2.9154, -11.4284,  0.0690,  1.5118
     ANAL 2
     O  337      water 113, -0.6690,   -9.5459,  -4.4615,   0.4290,  9.3005,  3.0236
     H  338      water 113,  0.3345,  -10.4955,  -4.5770,   0.3975,  0.0690,  1.5118
     H  339      water 113,  0.3345,   -9.3158,  -4.6171,   1.3449,  0.0690,  1.5118
     ANAL 2
     O  340      water 114, -0.6690,   -0.8791, -13.1523,  -4.0194,  9.3005,  3.0236
     H  341      water 114,  0.3345,   -0.4970, -13.8941,  -3.5505,  0.0690,  1.5118
     H  342      water 114,  0.3345,   -1.1450, -13.5144,  -4.8646,  0.0690,  1.5118
     ANAL 2
     O  343      water 115, -0.6690,   -6.9397,   2.4469,   5.6391,  9.3005,  3.0236
     H  344      water 115,  0.3345,   -6.7580,   2.1754,   6.5388,  0.0690,  1.5118
     H  345      water 115,  0.3345,   -6.0782,   2.4962,   5.2250,  0.0690,  1.5118
     ANAL 2
     O  346      water 116, -0.6690,   -6.5700,   6.2697,  -3.7013,  9.3005,  3.0236
     H  347      water 116,  0.3345,   -5.9806,   5.5298,  -3.5557,  0.0690,  1.5118
     H  348      water 116,  0.3345,   -6.5995,   6.3690,  -4.6528,  0.0690,  1.5118
     ANAL 2
     O  349      water 117, -0.6690,   -3.6991,   7.9896,  -4.8411,  9.3005,  3.0236
     H  350      water 117,  0.3345,   -4.4722,   8.3090,  -5.3064,  0.0690,  1.5118
     H  351      water 117,  0.3345,   -3.7830,   8.3527,  -3.9595,  0.0690,  1.5118
     ANAL 2
     O  352      water 118, -0.6690,   -6.5334,   5.5889,  -6.4765,  9.3005,  3.0236
     H  353      water 118,  0.3345,   -6.0589,   4.7600,  -6.5391,  0.0690,  1.5118
     H  354      water 118,  0.3345,   -6.6138,   5.8880,  -7.3821,  0.0690,  1.5118
     ANAL 2
     O  355      water 119, -0.6690,    6.0369,  -0.5485,  -4.9230,  9.3005,  3.0236
     H  356      water 119,  0.3345,    6.9450,  -0.2473,  -4.9487,  0.0690,  1.5118
     H  357      water 119,  0.3345,    5.9883,  -1.2214,  -5.6020,  0.0690,  1.5118
     ANAL 2
     O  358      water 120, -0.6690,   -2.7088,  -0.0648,   5.8336,  9.3005,  3.0236
     H  359      water 120,  0.3345,   -2.0780,   0.6506,   5.7543,  0.0690,  1.5118
     H  360      water 120,  0.3345,   -2.3160,  -0.7863,   5.3424,  0.0690,  1.5118
     ANAL 2
     O  361      water 121, -0.6690,   -5.2890,  -0.1781,   7.0195,  9.3005,  3.0236
     H  362      water 121,  0.3345,   -4.4159,   0.1300,   6.7767,  0.0690,  1.5118
     H  363      water 121,  0.3345,   -5.6072,  -0.6345,   6.2406,  0.0690,  1.5118
     ANAL 2
     O  364      water 122, -0.6690,   -1.2183,   5.6595,   1.5861,  9.3005,  3.0236
     H  365      water 122,  0.3345,   -1.0245,   5.3015,   0.7198,  0.0690,  1.5118
     H  366      water 122,  0.3345,   -2.1428,   5.9036,   1.5432,  0.0690,  1.5118
     ANAL 2
     O  367      water 123, -0.6690,    6.8915,  -2.7911,   0.6554,  9.3005,  3.0236
     H  368      water 123,  0.3345,    7.5727,  -2.4526,   0.0744,  0.0690,  1.5118
     H  369      water 123,  0.3345,    7.3617,  -3.0616,   1.4439,  0.0690,  1.5118
     ANAL 2
     O  370      water 124, -0.6690,    4.0041,   3.6736,  -5.0404,  9.3005,  3.0236
     H  371      water 124,  0.3345,    4.3507,   3.1112,  -5.7330,  0.0690,  1.5118
     H  372      water 124,  0.3345,    3.5308,   4.3631,  -5.5061,  0.0690,  1.5118
     ANAL 2
     O  373      water 125, -0.6690,   -1.1523,   3.7231,   3.3874,  9.3005,  3.0236
     H  374      water 125,  0.3345,   -1.5693,   2.9944,   2.9278,  0.0690,  1.5118
     H  375      water 125,  0.3345,   -1.1728,   4.4454,   2.7598,  0.0690,  1.5118
     ANAL 2
     O  376      water 126, -0.6690,    4.7668,   6.6724,  -2.9741,  9.3005,  3.0236
     H  377      water 126,  0.3345,    5.4307,   6.2764,  -2.4097,  0.0690,  1.5118
     H  378      water 126,  0.3345,    4.2200,   5.9378,  -3.2526,  0.0690,  1.5118
     ANAL 2
     O  379      water 127, -0.6690,   -0.7662,  -1.9711, -13.2247,  9.3005,  3.0236
     H  380      water 127,  0.3345,    0.1253,  -2.3133, -13.2901,  0.0690,  1.5118
     H  381      water 127,  0.3345,   -1.0164,  -2.1267, -12.3140,  0.0690,  1.5118
     ANAL 2
     O  382      water 128, -0.6690,   -4.0473,   6.6758,   1.6220,  9.3005,  3.0236
     H  383      water 128,  0.3345,   -4.1338,   7.6099,   1.8123,  0.0690,  1.5118
     H  384      water 128,  0.3345,   -4.6763,   6.5154,   0.9186,  0.0690,  1.5118
     ANAL 2
  end
  response
    allcomponents
    dynahyp
    hyperpol 0.0428 [Hartree]
  end
  Basis Core=None
  symmetry NOSYM
  Relativity 
    Level None
  End
EndEngine

eor