241 lines
11 KiB
Plaintext
241 lines
11 KiB
Plaintext
Date: 08/11/2020 09:18:22
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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 : pyridine
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Task server running : tcp://172.28.1.106:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.031131 s ] [ CPU TIME: 0.020392 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.032804 s ] [ CPU TIME: 0.020932 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042955 s ] [ CPU TIME: 0.021783 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043584 s ] [ CPU TIME: 0.022212 s ] <<<<< ..
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* mo_num 109
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.193286 s ] [ CPU TIME: 7.750926 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 : 0.011028 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.214405 s ] [ CPU TIME: 9.205536 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 2
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Read psi_det
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* Number of unique beta determinants 1148801
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* Number of unique alpha determinants 1199136
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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 : 2.220573 GB ] [ VIRT MEM : 7.189819 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 132.740402 s ] [ CPU TIME: 3466.013477 s ] <<<<< ..
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* Number of active MOs 103
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* Number of core MOs 6
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* Number of inactive MOs 0
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Core MOs:
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1 2 3 4 5 6
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Active MOs:
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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
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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
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.. >>>>> [ RES MEM : 2.220821 GB ] [ VIRT MEM : 7.189819 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 132.742085 s ] [ CPU TIME: 3466.134518 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 2.0000000000 12.0000000000
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7 1.9886932681 13.9886932681
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8 1.9865970204 15.9752902885
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9 1.9857981226 17.9610884111
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10 1.9820891142 19.9431775254
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11 1.9819034854 21.9250810108
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12 1.9805160624 23.9055970732
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13 1.9789719133 25.8845689865
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14 1.9772316920 27.8618006785
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15 1.9770589663 29.8388596448
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16 1.9749406079 31.8138002527
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17 1.9738303755 33.7876306282
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18 1.9732687889 35.7608994172
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19 1.9703539808 37.7312533980
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20 1.9431318488 39.6743852468
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21 1.9377579522 41.6121431989
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22 0.0555776344 41.6677208333
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23 0.0441250941 41.7118459274
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24 0.0198906363 41.7317365637
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25 0.0168067621 41.7485433257
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26 0.0160212546 41.7645645804
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27 0.0142571920 41.7788217724
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28 0.0141700306 41.7929918030
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29 0.0129336317 41.8059254347
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30 0.0123759416 41.8183013763
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31 0.0107643940 41.8290657704
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32 0.0104303597 41.8394961301
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33 0.0101626979 41.8496588280
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34 0.0100622904 41.8597211183
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35 0.0088742770 41.8685953954
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36 0.0070987006 41.8756940960
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37 0.0064131539 41.8821072499
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38 0.0063325727 41.8884398226
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39 0.0052292683 41.8936690909
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40 0.0051762747 41.8988453656
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41 0.0050706450 41.9039160107
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42 0.0049646662 41.9088806769
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43 0.0047673284 41.9136480053
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44 0.0045612739 41.9182092792
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45 0.0045356568 41.9227449361
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46 0.0044666467 41.9272115828
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47 0.0044478819 41.9316594647
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48 0.0041007246 41.9357601893
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49 0.0037202220 41.9394804113
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50 0.0037005850 41.9431809963
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51 0.0034458822 41.9466268784
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52 0.0032108638 41.9498377423
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53 0.0031704170 41.9530081592
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54 0.0027616441 41.9557698033
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55 0.0024639463 41.9582337496
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56 0.0024189844 41.9606527340
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57 0.0021331807 41.9627859147
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58 0.0021016248 41.9648875395
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59 0.0020874566 41.9669749961
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60 0.0020073375 41.9689823336
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61 0.0019536971 41.9709360307
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62 0.0018302747 41.9727663054
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63 0.0016287611 41.9743950666
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64 0.0015498234 41.9759448900
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65 0.0014312726 41.9773761625
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66 0.0012539145 41.9786300770
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67 0.0012503020 41.9798803790
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68 0.0012073728 41.9810877518
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69 0.0011240206 41.9822117723
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70 0.0010396421 41.9832514144
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71 0.0010224981 41.9842739125
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72 0.0009920823 41.9852659948
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73 0.0009037088 41.9861697036
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74 0.0008799148 41.9870496184
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75 0.0008222494 41.9878718678
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76 0.0008075281 41.9886793959
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77 0.0007683358 41.9894477317
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78 0.0007131168 41.9901608484
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79 0.0006974720 41.9908583204
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80 0.0006841278 41.9915424483
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81 0.0006258114 41.9921682596
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82 0.0005844949 41.9927527545
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83 0.0005790270 41.9933317815
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84 0.0005256374 41.9938574189
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85 0.0004997455 41.9943571644
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86 0.0004935186 41.9948506831
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87 0.0004331508 41.9952838339
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88 0.0004102320 41.9956940659
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89 0.0004079810 41.9961020470
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90 0.0004003687 41.9965024157
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91 0.0003932076 41.9968956233
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92 0.0003373083 41.9972329315
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93 0.0003193542 41.9975522857
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94 0.0003008719 41.9978531576
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95 0.0002816449 41.9981348025
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96 0.0002489761 41.9983837786
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97 0.0002173121 41.9986010907
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98 0.0002072008 41.9988082915
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99 0.0001602845 41.9989685761
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100 0.0001421619 41.9991107380
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101 0.0001250366 41.9992357746
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102 0.0001245411 41.9993603157
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103 0.0001209028 41.9994812185
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104 0.0001100323 41.9995912508
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105 0.0001014843 41.9996927351
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106 0.0000925504 41.9997852855
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107 0.0000899994 41.9998752849
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108 0.0000689420 41.9999442269
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109 0.0000557731 42.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.226627 GB ] [ VIRT MEM : 7.280018 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 132.777698 s ] [ CPU TIME: 3468.655957 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.226627 GB ] [ VIRT MEM : 7.280018 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 132.778830 s ] [ CPU TIME: 3468.736379 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:20
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