407 lines
19 KiB
Plaintext
407 lines
19 KiB
Plaintext
Date: 31/10/2020 14:06:33
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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 : cyclopentadiene
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Task server running : tcp://172.28.0.243:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009022 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029031 s ] [ CPU TIME: 0.021459 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.030835 s ] [ CPU TIME: 0.022082 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.048050 s ] [ CPU TIME: 0.022998 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.048618 s ] [ CPU TIME: 0.023406 s ] <<<<< ..
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* mo_num 234
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.116423 s ] [ CPU TIME: 1.467286 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 : 0.011059 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.140642 s ] [ CPU TIME: 2.960737 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 1145771
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* Number of unique alpha determinants 1030335
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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 : 3.835121 GB ] [ VIRT MEM : 8.766762 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 313.740459 s ] [ CPU TIME: 11795.810909 s ] <<<<< ..
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* Number of active MOs 229
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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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204 205 206 207 208 209
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210 211 212 213 214 215
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216 217 218 219 220 221
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222 223 224 225 226 227
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228 229 230 231 232 233
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234
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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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.. >>>>> [ RES MEM : 3.835522 GB ] [ VIRT MEM : 8.766762 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 313.746357 s ] [ CPU TIME: 11796.232005 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 1.9860811655 11.9860811655
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7 1.9833488309 13.9694299964
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8 1.9832322671 15.9526622634
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9 1.9792266661 17.9318889296
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10 1.9787904673 19.9106793968
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11 1.9774470997 21.8881264965
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12 1.9751599999 23.8632864964
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13 1.9740507354 25.8373372318
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14 1.9717762724 27.8091135042
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15 1.9706615639 29.7797750682
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16 1.9697125348 31.7494876030
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17 1.9569603051 33.7064479081
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18 1.9366820929 35.6431300010
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19 0.0504693262 35.6935993272
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20 0.0294829838 35.7230823110
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21 0.0166759443 35.7397582553
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22 0.0157901085 35.7555483638
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23 0.0135461739 35.7690945378
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24 0.0135172648 35.7826118026
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25 0.0124739873 35.7950857899
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26 0.0120146143 35.8071004043
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27 0.0115189348 35.8186193391
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28 0.0109990426 35.8296183817
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29 0.0103128037 35.8399311854
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30 0.0097690608 35.8497002462
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31 0.0093525549 35.8590528011
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32 0.0070344642 35.8660872653
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33 0.0063989799 35.8724862452
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34 0.0062824301 35.8787686753
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35 0.0060944558 35.8848631311
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36 0.0060108119 35.8908739431
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37 0.0058153286 35.8966892716
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38 0.0058069579 35.9024962295
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39 0.0055789364 35.9080751659
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40 0.0055655079 35.9136406738
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41 0.0048815526 35.9185222265
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42 0.0043992832 35.9229215096
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43 0.0036584026 35.9265799123
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44 0.0036225057 35.9302024180
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45 0.0033950509 35.9335974688
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46 0.0029759483 35.9365734171
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47 0.0028277666 35.9394011837
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48 0.0025841096 35.9419852933
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49 0.0025533456 35.9445386389
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50 0.0024560677 35.9469947066
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51 0.0022252677 35.9492199743
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52 0.0021416083 35.9513615826
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53 0.0020589615 35.9534205441
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54 0.0020291318 35.9554496760
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55 0.0019100640 35.9573597399
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56 0.0016601472 35.9590198872
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57 0.0015950755 35.9606149627
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58 0.0013952311 35.9620101939
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59 0.0013533604 35.9633635543
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60 0.0012839079 35.9646474622
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61 0.0011658379 35.9658133001
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62 0.0011185780 35.9669318781
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63 0.0010885269 35.9680204050
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64 0.0010862205 35.9691066255
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65 0.0010825192 35.9701891447
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66 0.0010784835 35.9712676282
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67 0.0010133142 35.9722809424
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68 0.0009523339 35.9732332763
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69 0.0009431081 35.9741763844
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70 0.0009217005 35.9750980848
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71 0.0009064308 35.9760045156
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72 0.0008661210 35.9768706367
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73 0.0008228692 35.9776935059
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74 0.0007801968 35.9784737027
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75 0.0007700237 35.9792437264
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76 0.0006567179 35.9799004442
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77 0.0006432413 35.9805436855
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78 0.0006008602 35.9811445458
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79 0.0005718893 35.9817164350
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80 0.0005584797 35.9822749147
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81 0.0005321637 35.9828070785
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82 0.0005298557 35.9833369341
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83 0.0004970404 35.9838339745
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84 0.0004877953 35.9843217698
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85 0.0004553456 35.9847771153
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86 0.0004393618 35.9852164771
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87 0.0004292574 35.9856457345
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88 0.0004188895 35.9860646239
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89 0.0004047612 35.9864693852
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90 0.0003592385 35.9868286237
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91 0.0003543149 35.9871829386
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92 0.0003529644 35.9875359030
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93 0.0003518984 35.9878878014
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94 0.0003388207 35.9882266222
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95 0.0003291208 35.9885557429
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96 0.0003223955 35.9888781385
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97 0.0003189848 35.9891971233
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98 0.0003166606 35.9895137838
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99 0.0002856998 35.9897994836
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100 0.0002835561 35.9900830397
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101 0.0002777061 35.9903607457
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102 0.0002743104 35.9906350561
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103 0.0002658363 35.9909008924
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104 0.0002603446 35.9911612371
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105 0.0002565130 35.9914177501
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106 0.0002435977 35.9916613478
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107 0.0002369578 35.9918983056
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108 0.0002327671 35.9921310727
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109 0.0002275722 35.9923586449
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110 0.0002119491 35.9925705941
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111 0.0002021977 35.9927727918
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112 0.0001958037 35.9929685954
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113 0.0001936225 35.9931622179
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114 0.0001907570 35.9933529749
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115 0.0001838166 35.9935367915
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116 0.0001825269 35.9937193184
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117 0.0001816644 35.9939009828
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118 0.0001755146 35.9940764974
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119 0.0001729356 35.9942494329
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120 0.0001573278 35.9944067607
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121 0.0001517558 35.9945585165
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122 0.0001511183 35.9947096348
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123 0.0001466131 35.9948562480
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124 0.0001463028 35.9950025508
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125 0.0001428549 35.9951454056
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126 0.0001401412 35.9952855468
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127 0.0001365470 35.9954220938
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128 0.0001327947 35.9955548885
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129 0.0001312992 35.9956861877
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130 0.0001272041 35.9958133917
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131 0.0001189948 35.9959323866
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132 0.0001163594 35.9960487459
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133 0.0001115629 35.9961603089
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134 0.0001104287 35.9962707375
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135 0.0001045488 35.9963752863
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136 0.0001009664 35.9964762528
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137 0.0000990990 35.9965753518
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138 0.0000985668 35.9966739186
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139 0.0000940612 35.9967679798
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140 0.0000894393 35.9968574191
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141 0.0000873926 35.9969448117
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142 0.0000853626 35.9970301744
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143 0.0000845175 35.9971146918
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144 0.0000832106 35.9971979024
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145 0.0000793767 35.9972772791
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146 0.0000785675 35.9973558467
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147 0.0000784775 35.9974343242
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148 0.0000741602 35.9975084844
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149 0.0000703815 35.9975788659
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150 0.0000687570 35.9976476229
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151 0.0000684495 35.9977160724
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152 0.0000657364 35.9977818088
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153 0.0000639756 35.9978457844
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154 0.0000626727 35.9979084571
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155 0.0000607085 35.9979691656
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156 0.0000577376 35.9980269032
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157 0.0000574249 35.9980843281
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158 0.0000551063 35.9981394344
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159 0.0000529409 35.9981923753
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160 0.0000521225 35.9982444978
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161 0.0000511523 35.9982956501
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162 0.0000502466 35.9983458967
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163 0.0000497348 35.9983956316
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164 0.0000489338 35.9984445654
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165 0.0000483126 35.9984928780
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166 0.0000472820 35.9985401600
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167 0.0000466033 35.9985867633
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168 0.0000424961 35.9986292594
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169 0.0000422422 35.9986715016
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170 0.0000418516 35.9987133531
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171 0.0000405611 35.9987539143
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172 0.0000387660 35.9987926802
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173 0.0000386248 35.9988313050
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174 0.0000383088 35.9988696139
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175 0.0000370280 35.9989066419
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176 0.0000366595 35.9989433015
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177 0.0000353438 35.9989786453
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178 0.0000345569 35.9990132021
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179 0.0000338761 35.9990470783
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180 0.0000337208 35.9990807991
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181 0.0000332127 35.9991140117
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182 0.0000330501 35.9991470619
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183 0.0000325232 35.9991795851
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184 0.0000317631 35.9992113482
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185 0.0000311539 35.9992425021
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186 0.0000303477 35.9992728498
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187 0.0000292461 35.9993020960
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188 0.0000271107 35.9993292067
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189 0.0000264812 35.9993556879
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190 0.0000261622 35.9993818501
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191 0.0000258914 35.9994077414
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192 0.0000248567 35.9994325981
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193 0.0000237972 35.9994563953
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194 0.0000237863 35.9994801816
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195 0.0000235080 35.9995036896
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196 0.0000231720 35.9995268616
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197 0.0000220149 35.9995488765
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198 0.0000215678 35.9995704443
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199 0.0000211962 35.9995916405
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200 0.0000203303 35.9996119708
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201 0.0000199344 35.9996319052
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202 0.0000194850 35.9996513902
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203 0.0000190686 35.9996704588
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204 0.0000189446 35.9996894034
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205 0.0000175752 35.9997069786
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206 0.0000167378 35.9997237164
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207 0.0000164528 35.9997401692
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208 0.0000163942 35.9997565634
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209 0.0000155889 35.9997721522
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210 0.0000149282 35.9997870805
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211 0.0000147735 35.9998018540
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212 0.0000140660 35.9998159200
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213 0.0000136061 35.9998295261
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214 0.0000126888 35.9998422150
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215 0.0000124721 35.9998546871
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216 0.0000123216 35.9998670086
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217 0.0000114440 35.9998784526
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218 0.0000113677 35.9998898203
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219 0.0000112186 35.9999010389
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220 0.0000102751 35.9999113140
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221 0.0000094900 35.9999208040
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222 0.0000094194 35.9999302234
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223 0.0000092451 35.9999394686
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224 0.0000085130 35.9999479815
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225 0.0000079034 35.9999558850
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226 0.0000079032 35.9999637881
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227 0.0000069283 35.9999707165
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228 0.0000066340 35.9999773504
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229 0.0000054294 35.9999827798
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230 0.0000041810 35.9999869608
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231 0.0000037895 35.9999907503
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232 0.0000033272 35.9999940775
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233 0.0000029867 35.9999970641
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234 0.0000029359 36.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 3.844185 GB ] [ VIRT MEM : 8.876984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 313.788967 s ] [ CPU TIME: 11799.249142 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.844185 GB ] [ VIRT MEM : 8.876984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 313.790020 s ] [ CPU TIME: 11799.323469 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:05:19
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