370 lines
17 KiB
Plaintext
370 lines
17 KiB
Plaintext
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Date: 27/10/2020 16:29:59
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===============
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Quantum Package
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===============
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Git Commit: Fixed NaN bug in DIIS
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Git Date : Wed Sep 2 18:48:45 2020 +0200
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Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
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EZFIO Dir : furan
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Task server running : tcp://172.28.1.65:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.050090 s ] [ CPU TIME: 0.031848 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.065347 s ] [ CPU TIME: 0.032562 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.078774 s ] [ CPU TIME: 0.033794 s ] <<<<< ..
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* mo_num 206
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017624 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.081733 s ] [ CPU TIME: 0.034785 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.154746 s ] [ CPU TIME: 2.436147 s ] <<<<< ..
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* Number of virtual MOs 0
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Virtual MOs:
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.186175 s ] [ CPU TIME: 4.407021 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 10485760
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* Dimension of the psi arrays 10485760
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* N_int 4
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Read psi_det
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* Number of unique beta determinants 1152932
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* Number of unique alpha determinants 1052165
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Read psi_coef 10485760 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.827347 GB ] [ VIRT MEM : 8.821079 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 264.899781 s ] [ CPU TIME: 8670.624614 s ] <<<<< ..
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* Number of active MOs 201
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* Number of core MOs 5
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* Number of inactive MOs 0
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Core MOs:
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1 2 3 4 5
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Active MOs:
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6 7 8 9 10 11
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12 13 14 15 16 17
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18 19 20 21 22 23
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24 25 26 27 28 29
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30 31 32 33 34 35
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36 37 38 39 40 41
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42 43 44 45 46 47
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48 49 50 51 52 53
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54 55 56 57 58 59
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60 61 62 63 64 65
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66 67 68 69 70 71
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72 73 74 75 76 77
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78 79 80 81 82 83
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84 85 86 87 88 89
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90 91 92 93 94 95
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96 97 98 99 100 101
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102 103 104 105 106 107
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108 109 110 111 112 113
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114 115 116 117 118 119
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120 121 122 123 124 125
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126 127 128 129 130 131
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132 133 134 135 136 137
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138 139 140 141 142 143
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144 145 146 147 148 149
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150 151 152 153 154 155
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156 157 158 159 160 161
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162 163 164 165 166 167
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168 169 170 171 172 173
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174 175 176 177 178 179
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180 181 182 183 184 185
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186 187 188 189 190 191
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192 193 194 195 196 197
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198 199 200 201 202 203
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204 205 206
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Core, Inactive and Active MOs:
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1 2 3 4 5 6
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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67 68 69 70 71 72
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73 74 75 76 77 78
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79 80 81 82 83 84
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85 86 87 88 89 90
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91 92 93 94 95 96
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97 98 99 100 101 102
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103 104 105 106 107 108
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109 110 111 112 113 114
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115 116 117 118 119 120
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121 122 123 124 125 126
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127 128 129 130 131 132
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133 134 135 136 137 138
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139 140 141 142 143 144
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145 146 147 148 149 150
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151 152 153 154 155 156
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157 158 159 160 161 162
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163 164 165 166 167 168
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169 170 171 172 173 174
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175 176 177 178 179 180
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181 182 183 184 185 186
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187 188 189 190 191 192
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193 194 195 196 197 198
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199 200 201 202 203 204
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205 206
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.. >>>>> [ RES MEM : 3.827652 GB ] [ VIRT MEM : 8.821079 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 264.920861 s ] [ CPU TIME: 8672.120888 s ] <<<<< ..
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MOs are now **Natural**
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Eigenvalues
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-----------
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======== ================ ================
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MO Eigenvalue Cumulative
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======== ================ ================
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1 2.0000000000 2.0000000000
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2 2.0000000000 4.0000000000
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3 2.0000000000 6.0000000000
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4 2.0000000000 8.0000000000
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5 2.0000000000 10.0000000000
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6 1.9881093714 11.9881093714
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7 1.9850993704 13.9732087418
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8 1.9835069109 15.9567156527
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9 1.9797901650 17.9365058177
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10 1.9796062349 19.9161120526
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11 1.9786801155 21.8947921680
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12 1.9747772950 23.8695694630
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13 1.9745448275 25.8441142905
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14 1.9735545614 27.8176688519
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15 1.9713025120 29.7889713639
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16 1.9706361662 31.7596075301
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17 1.9594889560 33.7190964861
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18 1.9444039067 35.6635003928
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19 0.0479886536 35.7114890464
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20 0.0276451029 35.7391341493
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21 0.0196879617 35.7588221110
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22 0.0185365919 35.7773587029
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23 0.0140560795 35.7914147824
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24 0.0131988032 35.8046135855
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25 0.0118043868 35.8164179723
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26 0.0114340053 35.8278519776
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27 0.0104142692 35.8382662468
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28 0.0095880509 35.8478542978
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29 0.0084560263 35.8563103240
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30 0.0082166703 35.8645269943
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31 0.0075032098 35.8720302042
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32 0.0064029766 35.8784331808
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33 0.0057386479 35.8841718287
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34 0.0056880888 35.8898599175
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35 0.0056879492 35.8955478667
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36 0.0054038414 35.9009517081
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37 0.0053839264 35.9063356345
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38 0.0052523947 35.9115880292
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39 0.0049784075 35.9165664368
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40 0.0048668583 35.9214332950
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41 0.0045995085 35.9260328036
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42 0.0043696700 35.9304024736
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43 0.0037670838 35.9341695574
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44 0.0035574673 35.9377270247
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45 0.0031934855 35.9409205102
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46 0.0028691321 35.9437896423
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47 0.0026282936 35.9464179359
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48 0.0024774462 35.9488953820
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49 0.0024695569 35.9513649390
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50 0.0023981362 35.9537630752
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51 0.0021877971 35.9559508723
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52 0.0021610631 35.9581119354
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53 0.0018729651 35.9599849005
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54 0.0018286444 35.9618135450
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55 0.0017139438 35.9635274888
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56 0.0014560588 35.9649835475
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57 0.0013254656 35.9663090132
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58 0.0012890392 35.9675980524
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59 0.0012873269 35.9688853793
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60 0.0011226789 35.9700080581
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61 0.0011011542 35.9711092123
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62 0.0010803438 35.9721895562
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63 0.0010470413 35.9732365974
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64 0.0009992721 35.9742358696
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65 0.0009834747 35.9752193442
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66 0.0009724616 35.9761918059
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67 0.0009224900 35.9771142958
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68 0.0008763677 35.9779906636
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69 0.0007996581 35.9787903216
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70 0.0007216672 35.9795119888
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71 0.0006813152 35.9801933040
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72 0.0006621076 35.9808554116
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73 0.0006451966 35.9815006082
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74 0.0005639960 35.9820646042
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75 0.0005474465 35.9826120507
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76 0.0005315088 35.9831435594
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77 0.0005285737 35.9836721332
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78 0.0005094481 35.9841815813
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79 0.0005042781 35.9846858594
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80 0.0004703166 35.9851561760
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81 0.0004338478 35.9855900238
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82 0.0004190848 35.9860091085
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83 0.0004096964 35.9864188050
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84 0.0004013001 35.9868201050
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85 0.0003727981 35.9871929031
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86 0.0003727961 35.9875656991
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87 0.0003489820 35.9879146812
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88 0.0003401766 35.9882548578
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89 0.0003388421 35.9885936999
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90 0.0003360155 35.9889297154
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91 0.0003299120 35.9892596274
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92 0.0003263634 35.9895859908
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93 0.0003127846 35.9898987754
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94 0.0003071382 35.9902059136
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95 0.0003048517 35.9905107653
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96 0.0002917660 35.9908025313
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97 0.0002915579 35.9910940891
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98 0.0002899037 35.9913839928
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99 0.0002759210 35.9916599138
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100 0.0002741472 35.9919340610
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101 0.0002689332 35.9922029942
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102 0.0002624715 35.9924654657
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103 0.0002484800 35.9927139457
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104 0.0002275804 35.9929415261
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105 0.0002209952 35.9931625213
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106 0.0002112727 35.9933737940
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107 0.0002092353 35.9935830293
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108 0.0002052705 35.9937882999
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109 0.0001923053 35.9939806051
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110 0.0001889207 35.9941695259
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111 0.0001885978 35.9943581237
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112 0.0001881830 35.9945463067
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113 0.0001783550 35.9947246617
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114 0.0001750368 35.9948996984
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115 0.0001719309 35.9950716294
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116 0.0001665082 35.9952381376
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117 0.0001655235 35.9954036611
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118 0.0001642167 35.9955678778
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119 0.0001565662 35.9957244440
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120 0.0001503911 35.9958748351
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121 0.0001499119 35.9960247470
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122 0.0001430900 35.9961678370
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123 0.0001335052 35.9963013422
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124 0.0001310143 35.9964323565
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125 0.0001306707 35.9965630272
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126 0.0001298396 35.9966928668
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127 0.0001282995 35.9968211663
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128 0.0001200133 35.9969411796
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129 0.0001085329 35.9970497125
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130 0.0001084295 35.9971581420
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131 0.0001051972 35.9972633392
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132 0.0000988734 35.9973622126
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133 0.0000972014 35.9974594140
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134 0.0000937738 35.9975531878
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135 0.0000854249 35.9976386128
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136 0.0000818294 35.9977204422
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137 0.0000781751 35.9977986173
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138 0.0000773244 35.9978759417
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139 0.0000745053 35.9979504470
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140 0.0000742639 35.9980247109
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141 0.0000675879 35.9980922988
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142 0.0000651503 35.9981574490
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143 0.0000626635 35.9982201125
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144 0.0000607231 35.9982808356
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145 0.0000601848 35.9983410204
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146 0.0000574133 35.9983984336
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147 0.0000572633 35.9984556969
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148 0.0000561256 35.9985118225
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149 0.0000532261 35.9985650487
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150 0.0000523152 35.9986173638
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151 0.0000517666 35.9986691305
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152 0.0000508821 35.9987200126
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153 0.0000477483 35.9987677608
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154 0.0000475467 35.9988153076
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155 0.0000440180 35.9988593255
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156 0.0000439169 35.9989032424
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157 0.0000438124 35.9989470548
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158 0.0000402577 35.9989873125
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159 0.0000381267 35.9990254392
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160 0.0000377450 35.9990631842
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161 0.0000370760 35.9991002601
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162 0.0000370295 35.9991372896
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163 0.0000359092 35.9991731988
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164 0.0000358067 35.9992090055
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165 0.0000351280 35.9992441335
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166 0.0000346583 35.9992787918
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167 0.0000341951 35.9993129869
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168 0.0000331527 35.9993461396
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169 0.0000331300 35.9993792696
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170 0.0000326214 35.9994118910
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171 0.0000312586 35.9994431496
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172 0.0000308896 35.9994740391
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173 0.0000288430 35.9995028821
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174 0.0000277974 35.9995306795
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175 0.0000272993 35.9995579789
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176 0.0000271911 35.9995851700
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177 0.0000255205 35.9996106905
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178 0.0000246076 35.9996352981
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179 0.0000244977 35.9996597957
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180 0.0000233289 35.9996831246
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181 0.0000219873 35.9997051119
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||
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182 0.0000214427 35.9997265546
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||
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183 0.0000200285 35.9997465831
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||
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184 0.0000199680 35.9997665511
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||
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185 0.0000188956 35.9997854467
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||
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186 0.0000176171 35.9998030638
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||
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187 0.0000169105 35.9998199743
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||
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188 0.0000155612 35.9998355355
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||
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189 0.0000149994 35.9998505349
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||
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190 0.0000147668 35.9998653017
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||
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191 0.0000137114 35.9998790131
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||
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192 0.0000121805 35.9998911936
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||
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193 0.0000120527 35.9999032462
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||
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194 0.0000120278 35.9999152740
|
||
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195 0.0000111637 35.9999264377
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||
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196 0.0000111035 35.9999375412
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||
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197 0.0000088774 35.9999464185
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||
|
|
198 0.0000086580 35.9999550766
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||
|
|
199 0.0000083560 35.9999634326
|
||
|
|
200 0.0000083430 35.9999717755
|
||
|
|
201 0.0000075515 35.9999793270
|
||
|
|
202 0.0000063448 35.9999856717
|
||
|
|
203 0.0000039911 35.9999896628
|
||
|
|
204 0.0000038722 35.9999935350
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||
|
|
205 0.0000036403 35.9999971753
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||
|
|
206 0.0000028247 36.0000000000
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|
======== ================ ================
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.. >>>>> [ RES MEM : 3.833748 GB ] [ VIRT MEM : 8.927223 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 264.974530 s ] [ CPU TIME: 8675.916461 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.833748 GB ] [ VIRT MEM : 8.927223 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 264.975583 s ] [ CPU TIME: 8675.991119 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:04:30
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