463 lines
22 KiB
Plaintext
463 lines
22 KiB
Plaintext
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Date: 10/03/2021 00:53:28
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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_CASPT2
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Task server running : tcp://172.28.0.48:41279
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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: 0.016310 s ] [ CPU TIME: 0.030806 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: 0.023607 s ] [ CPU TIME: 0.031233 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: 0.034510 s ] [ CPU TIME: 0.032119 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: 0.046551 s ] [ CPU TIME: 0.033175 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019478 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.160020 s ] [ CPU TIME: 5.918013 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 : 0.019478 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.196291 s ] [ CPU TIME: 8.258749 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 11483185
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* Dimension of the psi arrays 11483185
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* N_int 5
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Read psi_det
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* Number of unique beta determinants 1185954
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* Number of unique alpha determinants 1185954
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Read psi_coef 11483185 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 5.073685 GB ] [ VIRT MEM : 10.079739 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 337.614371 s ] [ CPU TIME: 10419.164575 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 : 5.074223 GB ] [ VIRT MEM : 10.079739 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 337.630808 s ] [ CPU TIME: 10420.330550 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 1.9837367709 9.9837367709
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6 1.9805108914 11.9642476623
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7 1.9783634591 13.9426111214
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8 1.9762092535 15.9188203749
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9 1.9744717880 17.8932921629
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10 1.9701492889 19.8634414519
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11 1.9644538108 21.8278952627
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12 1.9638866427 23.7917819054
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13 1.9435162289 25.7352981343
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14 1.9171121426 27.6524102769
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15 0.0646816548 27.7170919318
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16 0.0430653597 27.7601572915
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17 0.0222552403 27.7824125318
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18 0.0175815584 27.7999940902
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19 0.0163055988 27.8162996890
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20 0.0144917820 27.8307914710
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21 0.0141262837 27.8449177547
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22 0.0120340995 27.8569518543
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23 0.0114916430 27.8684434973
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24 0.0087336317 27.8771771290
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25 0.0075185472 27.8846956762
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26 0.0074091295 27.8921048057
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27 0.0069414454 27.8990462511
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28 0.0069079743 27.9059542254
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29 0.0065403635 27.9124945890
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30 0.0064028864 27.9188974754
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31 0.0058501493 27.9247476247
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32 0.0043642431 27.9291118678
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33 0.0042127844 27.9333246522
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34 0.0037601443 27.9370847965
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35 0.0034202264 27.9405050230
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36 0.0032871818 27.9437922048
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37 0.0029714657 27.9467636705
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38 0.0027310950 27.9494947655
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39 0.0026640918 27.9521588573
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40 0.0025384187 27.9546972760
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41 0.0025190077 27.9572162837
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42 0.0021563940 27.9593726777
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43 0.0019952282 27.9613679059
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44 0.0019554085 27.9633233145
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45 0.0019236568 27.9652469712
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46 0.0016599942 27.9669069654
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47 0.0014767410 27.9683837064
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48 0.0013705365 27.9697542429
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49 0.0012799791 27.9710342220
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50 0.0012070682 27.9722412902
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51 0.0011168937 27.9733581839
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52 0.0010958363 27.9744540202
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53 0.0010761072 27.9755301274
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54 0.0009853682 27.9765154956
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55 0.0009571867 27.9774726823
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56 0.0009182607 27.9783909430
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57 0.0008332843 27.9792242273
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58 0.0007997769 27.9800240042
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59 0.0007417340 27.9807657382
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60 0.0006413069 27.9814070451
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61 0.0006378323 27.9820448774
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62 0.0005760817 27.9826209590
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63 0.0005716144 27.9831925734
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64 0.0005655450 27.9837581184
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65 0.0005401926 27.9842983110
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66 0.0005395524 27.9848378634
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67 0.0005145053 27.9853523687
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68 0.0004488684 27.9858012370
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69 0.0004434233 27.9862446603
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70 0.0004394581 27.9866841184
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71 0.0003980357 27.9870821542
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72 0.0003740941 27.9874562482
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73 0.0003706612 27.9878269095
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74 0.0003662506 27.9881931601
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75 0.0003521164 27.9885452766
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76 0.0003449131 27.9888901897
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77 0.0003434556 27.9892336453
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78 0.0003340218 27.9895676671
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79 0.0003055051 27.9898731721
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80 0.0002984952 27.9901716673
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81 0.0002918777 27.9904635450
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82 0.0002832942 27.9907468393
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83 0.0002546827 27.9910015220
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84 0.0002404775 27.9912419995
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85 0.0002392019 27.9914812014
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86 0.0002311001 27.9917123015
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87 0.0002291802 27.9919414816
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88 0.0002285034 27.9921699850
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89 0.0002247445 27.9923947295
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90 0.0002199243 27.9926146538
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91 0.0002144965 27.9928291503
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92 0.0002130396 27.9930421899
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93 0.0002065349 27.9932487249
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94 0.0002062833 27.9934550081
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95 0.0001887538 27.9936437620
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96 0.0001852915 27.9938290535
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97 0.0001757767 27.9940048302
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98 0.0001742579 27.9941790881
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99 0.0001720336 27.9943511217
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100 0.0001528927 27.9945040143
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101 0.0001335543 27.9946375686
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102 0.0001331856 27.9947707542
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103 0.0001330034 27.9949037577
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104 0.0001265800 27.9950303376
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105 0.0001242647 27.9951546023
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106 0.0001167840 27.9952713863
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107 0.0001126323 27.9953840186
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108 0.0001073677 27.9954913863
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109 0.0001039275 27.9955953138
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110 0.0000976253 27.9956929391
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111 0.0000964582 27.9957893973
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112 0.0000944588 27.9958838561
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113 0.0000893213 27.9959731774
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114 0.0000880794 27.9960612568
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115 0.0000852807 27.9961465376
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116 0.0000807211 27.9962272586
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117 0.0000804611 27.9963077197
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118 0.0000765270 27.9963842467
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119 0.0000762551 27.9964605018
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120 0.0000757165 27.9965362184
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121 0.0000739369 27.9966101553
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122 0.0000726447 27.9966828000
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123 0.0000726361 27.9967554361
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124 0.0000682957 27.9968237319
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125 0.0000681377 27.9968918696
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126 0.0000652178 27.9969570873
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127 0.0000622385 27.9970193258
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128 0.0000583877 27.9970777135
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129 0.0000581307 27.9971358442
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130 0.0000580415 27.9971938857
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131 0.0000558763 27.9972497620
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132 0.0000553733 27.9973051353
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133 0.0000553293 27.9973604646
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134 0.0000552049 27.9974156695
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135 0.0000544327 27.9974701022
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136 0.0000540983 27.9975242005
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137 0.0000505652 27.9975747658
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138 0.0000504018 27.9976251675
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139 0.0000493175 27.9976744850
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140 0.0000482936 27.9977227787
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141 0.0000480449 27.9977708235
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142 0.0000457586 27.9978165821
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143 0.0000446573 27.9978612394
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144 0.0000437082 27.9979049476
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145 0.0000435431 27.9979484907
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146 0.0000425991 27.9979910898
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147 0.0000401033 27.9980311931
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148 0.0000400781 27.9980712713
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149 0.0000394555 27.9981107268
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150 0.0000394164 27.9981501432
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151 0.0000389886 27.9981891318
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152 0.0000389743 27.9982281061
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153 0.0000385473 27.9982666534
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154 0.0000377078 27.9983043612
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155 0.0000365803 27.9983409414
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156 0.0000364741 27.9983774155
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157 0.0000363134 27.9984137289
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158 0.0000343721 27.9984481010
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159 0.0000341834 27.9984822844
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160 0.0000338682 27.9985161525
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161 0.0000332943 27.9985494468
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162 0.0000315351 27.9985809819
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276 0.0000014048 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 5.088566 GB ] [ VIRT MEM : 10.193748 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 337.673534 s ] [ CPU TIME: 10423.368554 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.088566 GB ] [ VIRT MEM : 10.193748 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 337.674415 s ] [ CPU TIME: 10423.431915 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:05:44
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