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