463 lines
22 KiB
Plaintext
463 lines
22 KiB
Plaintext
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Date: 25/02/2021 15:49:16
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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://172.28.1.8:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.023455 s ] [ CPU TIME: 0.031139 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.031995 s ] [ CPU TIME: 0.031612 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046689 s ] [ CPU TIME: 0.032358 s ] <<<<< ..
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* mo_num 276
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.057784 s ] [ CPU TIME: 0.033441 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.155389 s ] [ CPU TIME: 1.713795 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 : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.183829 s ] [ CPU TIME: 3.526620 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 11581751
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* Dimension of the psi arrays 11581751
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* N_int 5
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Read psi_det
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* Number of unique beta determinants 1264004
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* Number of unique alpha determinants 1264004
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Read psi_coef 11581751 2
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 5.897938 GB ] [ VIRT MEM : 10.882412 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 411.596233 s ] [ CPU TIME: 14144.443510 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 : 5.897968 GB ] [ VIRT MEM : 10.882412 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 411.611365 s ] [ CPU TIME: 14145.516687 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 1.9839523822 9.9839523822
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6 1.9800205877 11.9639729699
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7 1.9791353695 13.9431083394
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8 1.9765446009 15.9196529402
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9 1.9752238873 17.8948768275
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10 1.9711594616 19.8660362892
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11 1.9642544565 21.8302907457
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12 1.9639423935 23.7942331392
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13 1.9283088245 25.7225419637
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14 1.0085745965 26.7311165602
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15 0.9775052105 27.7086217707
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16 0.0469650941 27.7555868648
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17 0.0237151702 27.7793020350
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18 0.0188759346 27.7981779695
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19 0.0148215127 27.8129994823
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20 0.0136708405 27.8266703227
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21 0.0131975645 27.8398678872
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22 0.0117307890 27.8515986762
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23 0.0111687792 27.8627674554
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24 0.0094938860 27.8722613414
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25 0.0084381180 27.8806994594
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26 0.0075264067 27.8882258661
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27 0.0065797611 27.8948056272
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28 0.0065566738 27.9013623011
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29 0.0063978159 27.9077601169
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30 0.0063136220 27.9140737390
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31 0.0057932762 27.9198670152
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32 0.0050324724 27.9248994876
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33 0.0047907298 27.9296902174
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34 0.0041824159 27.9338726333
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35 0.0038817160 27.9377543494
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36 0.0037806384 27.9415349877
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37 0.0031129856 27.9446479733
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38 0.0027265433 27.9473745166
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39 0.0027188912 27.9500934079
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40 0.0026980617 27.9527914696
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41 0.0024766340 27.9552681036
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42 0.0023877830 27.9576558865
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43 0.0020896049 27.9597454914
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44 0.0019367432 27.9616822346
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45 0.0018674170 27.9635496516
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46 0.0017242289 27.9652738806
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47 0.0015972753 27.9668711559
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48 0.0015034159 27.9683745718
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49 0.0013095651 27.9696841369
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50 0.0012762766 27.9709604135
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51 0.0012042424 27.9721646559
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52 0.0010902682 27.9732549241
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53 0.0010497115 27.9743046356
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54 0.0010000147 27.9753046504
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55 0.0009596802 27.9762643306
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56 0.0009208652 27.9771851958
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57 0.0008894936 27.9780746894
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58 0.0008662360 27.9789409253
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59 0.0007898020 27.9797307273
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60 0.0007144414 27.9804451687
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61 0.0006869405 27.9811321092
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62 0.0006287557 27.9817608649
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63 0.0005816287 27.9823424936
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64 0.0005682716 27.9829107652
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65 0.0005675652 27.9834783304
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66 0.0005411877 27.9840195180
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67 0.0005195523 27.9845390704
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68 0.0004901352 27.9850292056
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69 0.0004380054 27.9854672110
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70 0.0004330453 27.9859002562
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71 0.0004066616 27.9863069178
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72 0.0003681865 27.9866751044
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73 0.0003620609 27.9870371652
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74 0.0003585077 27.9873956729
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75 0.0003552548 27.9877509277
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76 0.0003541702 27.9881050980
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77 0.0003365827 27.9884416807
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78 0.0003348599 27.9887765406
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79 0.0003248632 27.9891014038
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80 0.0003121813 27.9894135852
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81 0.0002866204 27.9897002055
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82 0.0002777937 27.9899779992
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83 0.0002695881 27.9902475873
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84 0.0002525514 27.9905001387
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85 0.0002369391 27.9907370778
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86 0.0002366213 27.9909736991
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87 0.0002351168 27.9912088159
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88 0.0002327199 27.9914415358
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89 0.0002260411 27.9916675769
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90 0.0002184160 27.9918859929
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91 0.0002146026 27.9921005955
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92 0.0002007846 27.9923013802
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93 0.0001967201 27.9924981002
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94 0.0001958445 27.9926939447
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95 0.0001936369 27.9928875817
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96 0.0001935641 27.9930811457
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97 0.0001902178 27.9932713636
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98 0.0001719721 27.9934433356
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99 0.0001718122 27.9936151479
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100 0.0001715544 27.9937867023
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101 0.0001666036 27.9939533059
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102 0.0001598102 27.9941131161
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103 0.0001597333 27.9942728494
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104 0.0001446717 27.9944175211
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105 0.0001363424 27.9945538635
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106 0.0001219748 27.9946758383
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107 0.0001171786 27.9947930168
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108 0.0001130253 27.9949060422
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109 0.0001039739 27.9950100161
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110 0.0001033785 27.9951133946
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111 0.0001013619 27.9952147565
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112 0.0000992879 27.9953140444
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113 0.0000925464 27.9954065907
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114 0.0000910979 27.9954976887
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115 0.0000887403 27.9955864290
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116 0.0000880658 27.9956744948
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117 0.0000835991 27.9957580938
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118 0.0000817405 27.9958398343
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119 0.0000815358 27.9959213702
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120 0.0000763331 27.9959977032
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121 0.0000759765 27.9960736797
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122 0.0000756052 27.9961492849
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123 0.0000752328 27.9962245178
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124 0.0000729061 27.9962974238
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125 0.0000719117 27.9963693355
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126 0.0000696770 27.9964390125
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127 0.0000683034 27.9965073159
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128 0.0000679464 27.9965752622
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129 0.0000670769 27.9966423392
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130 0.0000628881 27.9967052273
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131 0.0000624619 27.9967676893
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132 0.0000598644 27.9968275536
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133 0.0000571284 27.9968846821
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134 0.0000557463 27.9969404284
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135 0.0000549021 27.9969953305
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136 0.0000542613 27.9970495918
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137 0.0000530945 27.9971026863
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138 0.0000509775 27.9971536638
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139 0.0000509700 27.9972046338
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140 0.0000506899 27.9972553237
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141 0.0000506743 27.9973059980
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142 0.0000496141 27.9973556120
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143 0.0000495918 27.9974052039
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144 0.0000483524 27.9974535563
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145 0.0000480328 27.9975015890
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146 0.0000442035 27.9975457925
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147 0.0000440040 27.9975897966
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148 0.0000437204 27.9976335169
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149 0.0000436519 27.9976771688
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150 0.0000428780 27.9977200468
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151 0.0000424148 27.9977624616
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152 0.0000419726 27.9978044342
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153 0.0000407993 27.9978452335
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154 0.0000401504 27.9978853838
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155 0.0000400963 27.9979254802
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156 0.0000390768 27.9979645570
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157 0.0000381736 27.9980027306
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158 0.0000364915 27.9980392221
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159 0.0000362165 27.9980754386
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160 0.0000356245 27.9981110631
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161 0.0000342618 27.9981453249
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162 0.0000341787 27.9981795036
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163 0.0000341481 27.9982136517
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276 0.0000021572 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 5.908310 GB ] [ VIRT MEM : 10.996422 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 411.680572 s ] [ CPU TIME: 14150.390432 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.908310 GB ] [ VIRT MEM : 10.996422 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 411.681466 s ] [ CPU TIME: 14150.454255 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:06:58
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