463 lines
22 KiB
Plaintext
463 lines
22 KiB
Plaintext
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Date: 16/02/2021 08:33:53
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D2h
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Task server running : tcp://172.28.0.188:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051745 s ] [ CPU TIME: 0.032032 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.064682 s ] [ CPU TIME: 0.032469 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.075694 s ] [ CPU TIME: 0.033432 s ] <<<<< ..
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* mo_num 276
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.087729 s ] [ CPU TIME: 0.034452 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019455 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.257287 s ] [ CPU TIME: 8.480551 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 : 0.019455 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.277851 s ] [ CPU TIME: 9.915544 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 14614218
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* Dimension of the psi arrays 14614218
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* N_int 5
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Read psi_det
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* Number of unique beta determinants 1342550
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* Number of unique alpha determinants 1342550
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Read psi_coef 14614218 2
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 7.382050 GB ] [ VIRT MEM : 12.363697 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 627.683953 s ] [ CPU TIME: 22422.461356 s ] <<<<< ..
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* Number of active MOs 272
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* Number of core MOs 4
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* Number of inactive MOs 0
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Core MOs:
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1 2 3 4
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Active MOs:
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5 6 7 8 9 10
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11 12 13 14 15 16
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17 18 19 20 21 22
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23 24 25 26 27 28
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29 30 31 32 33 34
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35 36 37 38 39 40
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41 42 43 44 45 46
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47 48 49 50 51 52
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53 54 55 56 57 58
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59 60 61 62 63 64
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65 66 67 68 69 70
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71 72 73 74 75 76
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77 78 79 80 81 82
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83 84 85 86 87 88
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89 90 91 92 93 94
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95 96 97 98 99 100
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101 102 103 104 105 106
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107 108 109 110 111 112
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113 114 115 116 117 118
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119 120 121 122 123 124
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125 126 127 128 129 130
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131 132 133 134 135 136
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137 138 139 140 141 142
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143 144 145 146 147 148
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149 150 151 152 153 154
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155 156 157 158 159 160
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161 162 163 164 165 166
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167 168 169 170 171 172
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173 174 175 176 177 178
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179 180 181 182 183 184
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185 186 187 188 189 190
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191 192 193 194 195 196
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197 198 199 200 201 202
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203 204 205 206 207 208
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209 210 211 212 213 214
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215 216 217 218 219 220
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221 222 223 224 225 226
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227 228 229 230 231 232
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233 234 235 236 237 238
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239 240 241 242 243 244
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245 246 247 248 249 250
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251 252 253 254 255 256
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257 258 259 260 261 262
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263 264 265 266 267 268
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269 270 271 272 273 274
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275 276
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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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205 206 207 208 209 210
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211 212 213 214 215 216
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217 218 219 220 221 222
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223 224 225 226 227 228
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229 230 231 232 233 234
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235 236 237 238 239 240
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241 242 243 244 245 246
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247 248 249 250 251 252
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253 254 255 256 257 258
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259 260 261 262 263 264
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265 266 267 268 269 270
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271 272 273 274 275 276
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.. >>>>> [ RES MEM : 7.382225 GB ] [ VIRT MEM : 12.363697 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 627.706480 s ] [ CPU TIME: 22424.058842 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 1.9839985479 9.9839985479
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6 1.9802779898 11.9642765377
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7 1.9786974728 13.9429740105
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8 1.9762237169 15.9191977275
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9 1.9746843427 17.8938820702
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10 1.9705105347 19.8643926049
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11 1.9636997342 21.8280923392
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12 1.9632131141 23.7913054533
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13 1.9544484026 25.7457538559
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14 1.4648112576 27.2105651135
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15 0.5119945476 27.7225596611
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16 0.0289352970 27.7514949582
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17 0.0236390333 27.7751339914
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18 0.0187086976 27.7938426890
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19 0.0155472037 27.8093898927
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20 0.0138765590 27.8232664517
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21 0.0138075736 27.8370740253
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22 0.0118474245 27.8489214498
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23 0.0112950805 27.8602165303
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24 0.0094078067 27.8696243370
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25 0.0086606381 27.8782849751
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26 0.0076581309 27.8859431060
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27 0.0075712574 27.8935143634
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28 0.0068114337 27.9003257972
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29 0.0067271588 27.9070529559
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30 0.0065825484 27.9136355043
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31 0.0064337563 27.9200692606
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32 0.0055271896 27.9255964502
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33 0.0046387357 27.9302351859
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34 0.0042025184 27.9344377043
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35 0.0040656549 27.9385033591
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36 0.0036460484 27.9421494075
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37 0.0032197734 27.9453691809
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38 0.0028889174 27.9482580983
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39 0.0027151711 27.9509732694
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40 0.0026098841 27.9535831535
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41 0.0025165699 27.9560997234
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42 0.0022028786 27.9583026020
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43 0.0021315503 27.9604341524
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44 0.0019329302 27.9623670826
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45 0.0018555581 27.9642226407
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46 0.0016305880 27.9658532287
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47 0.0016231330 27.9674763617
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48 0.0015145476 27.9689909094
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49 0.0013590061 27.9703499154
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50 0.0012716866 27.9716216020
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51 0.0012234009 27.9728450029
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52 0.0010855721 27.9739305750
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53 0.0010528940 27.9749834690
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54 0.0009736926 27.9759571616
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55 0.0009305640 27.9768877256
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56 0.0009094502 27.9777971758
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57 0.0008190670 27.9786162428
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58 0.0007421191 27.9793583618
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59 0.0006689226 27.9800272844
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60 0.0006557691 27.9806830535
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61 0.0006524845 27.9813355379
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62 0.0006227783 27.9819583162
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63 0.0005810970 27.9825394132
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64 0.0005714538 27.9831108670
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65 0.0005678972 27.9836787642
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66 0.0005649256 27.9842436898
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67 0.0005347047 27.9847783945
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68 0.0005033445 27.9852817390
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69 0.0004522709 27.9857340099
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70 0.0004337055 27.9861677154
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71 0.0004266751 27.9865943904
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72 0.0003713677 27.9869657582
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73 0.0003677795 27.9873335376
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74 0.0003658965 27.9876994341
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75 0.0003567623 27.9880561964
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76 0.0003472349 27.9884034313
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77 0.0003462329 27.9887496642
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78 0.0003356669 27.9890853311
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79 0.0003168000 27.9894021311
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80 0.0003032781 27.9897054092
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81 0.0002983907 27.9900037999
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82 0.0002961870 27.9902999869
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83 0.0002878962 27.9905878831
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84 0.0002522898 27.9908401729
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85 0.0002517288 27.9910919017
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86 0.0002387670 27.9913306687
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87 0.0002334612 27.9915641299
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88 0.0002291339 27.9917932638
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89 0.0002277249 27.9920209887
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90 0.0002237056 27.9922446943
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91 0.0002138304 27.9924585246
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92 0.0002042804 27.9926628050
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93 0.0002042527 27.9928670577
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94 0.0002013889 27.9930684466
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95 0.0001975249 27.9932659716
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96 0.0001960332 27.9934620048
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97 0.0001909717 27.9936529765
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98 0.0001825859 27.9938355624
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99 0.0001746291 27.9940101915
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100 0.0001706111 27.9941808026
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101 0.0001703972 27.9943511999
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102 0.0001579641 27.9945091640
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103 0.0001502896 27.9946594537
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104 0.0001477994 27.9948072530
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105 0.0001464981 27.9949537511
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106 0.0001256480 27.9950793991
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107 0.0001080645 27.9951874636
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108 0.0001060353 27.9952934989
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109 0.0001049691 27.9953984681
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110 0.0001039961 27.9955024642
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111 0.0001007484 27.9956032126
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112 0.0000971527 27.9957003653
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113 0.0000923020 27.9957926673
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114 0.0000885361 27.9958812034
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115 0.0000854202 27.9959666236
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116 0.0000837919 27.9960504155
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117 0.0000815989 27.9961320144
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118 0.0000794579 27.9962114723
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119 0.0000784537 27.9962899260
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120 0.0000783069 27.9963682330
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121 0.0000741036 27.9964423366
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122 0.0000737641 27.9965161007
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123 0.0000699101 27.9965860108
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124 0.0000684537 27.9966544645
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125 0.0000671888 27.9967216533
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126 0.0000666882 27.9967883415
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127 0.0000656583 27.9968539998
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128 0.0000637022 27.9969177021
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129 0.0000609321 27.9969786342
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130 0.0000589194 27.9970375536
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131 0.0000585294 27.9970960830
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132 0.0000575402 27.9971536232
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133 0.0000544426 27.9972080658
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134 0.0000533484 27.9972614142
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135 0.0000533068 27.9973147209
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136 0.0000528998 27.9973676207
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137 0.0000522819 27.9974199027
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138 0.0000520855 27.9974719881
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139 0.0000515460 27.9975235342
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140 0.0000512255 27.9975747597
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141 0.0000502660 27.9976250257
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142 0.0000496589 27.9976746846
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143 0.0000476500 27.9977223346
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144 0.0000472796 27.9977696142
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145 0.0000446170 27.9978142312
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146 0.0000443112 27.9978585424
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147 0.0000435831 27.9979021255
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148 0.0000426050 27.9979447305
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149 0.0000414787 27.9979862092
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150 0.0000408886 27.9980270978
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151 0.0000405627 27.9980676606
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152 0.0000405442 27.9981082048
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153 0.0000404346 27.9981486394
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154 0.0000387193 27.9981873588
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155 0.0000374409 27.9982247997
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156 0.0000374256 27.9982622253
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157 0.0000371664 27.9982993916
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158 0.0000362408 27.9983356325
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159 0.0000358803 27.9983715128
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160 0.0000339249 27.9984054377
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161 0.0000339240 27.9984393616
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162 0.0000337180 27.9984730796
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163 0.0000307078 27.9985037875
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276 0.0000018272 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 7.393379 GB ] [ VIRT MEM : 12.477707 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 627.763352 s ] [ CPU TIME: 22428.057159 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 7.393379 GB ] [ VIRT MEM : 12.477707 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 627.764473 s ] [ CPU TIME: 22428.136387 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:10:35
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