266 lines
12 KiB
Plaintext
266 lines
12 KiB
Plaintext
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Date: 24/01/2021 07:11:10
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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://172.28.1.58:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.027017 s ] [ CPU TIME: 0.032655 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.032026 s ] [ CPU TIME: 0.033143 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.040138 s ] [ CPU TIME: 0.034003 s ] <<<<< ..
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* mo_num 128
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045608 s ] [ CPU TIME: 0.034996 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.095859 s ] [ CPU TIME: 2.178052 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 : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.113713 s ] [ CPU TIME: 3.300968 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 15369849
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* Dimension of the psi arrays 15369849
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1390406
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* Number of unique alpha determinants 1390406
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Read psi_coef 15369849 2
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 4.179977 GB ] [ VIRT MEM : 9.180141 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 232.862095 s ] [ CPU TIME: 6037.293229 s ] <<<<< ..
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* Number of active MOs 124
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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
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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
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.. >>>>> [ RES MEM : 4.180305 GB ] [ VIRT MEM : 9.180141 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 232.881430 s ] [ CPU TIME: 6038.663937 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 1.9850331979 9.9850331979
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6 1.9806374880 11.9656706860
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7 1.9785865950 13.9442572810
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8 1.9757107986 15.9199680796
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9 1.9748668077 17.8948348873
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10 1.9709354466 19.8657703339
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11 1.9626200187 21.8283903526
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12 1.9618383062 23.7902286587
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13 1.9480516630 25.7382803217
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14 1.4483638189 27.1866441406
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15 0.5295911127 27.7162352533
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16 0.0356890265 27.7519242798
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17 0.0269369078 27.7788611876
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18 0.0207126469 27.7995738345
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19 0.0164786155 27.8160524500
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20 0.0148992706 27.8309517206
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21 0.0148501296 27.8458018501
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22 0.0127074977 27.8585093478
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23 0.0120945052 27.8706038530
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24 0.0091746861 27.8797785391
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25 0.0090136847 27.8887922239
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26 0.0080889940 27.8968812179
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27 0.0075250548 27.9044062727
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28 0.0068444998 27.9112507725
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29 0.0067614702 27.9180122427
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30 0.0066826500 27.9246948927
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31 0.0066595634 27.9313544561
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32 0.0054290312 27.9367834872
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33 0.0047018011 27.9414852884
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34 0.0045044231 27.9459897115
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35 0.0042322361 27.9502219476
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36 0.0038449854 27.9540669330
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37 0.0031002459 27.9571671789
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38 0.0029625767 27.9601297556
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39 0.0027121672 27.9628419228
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40 0.0027056082 27.9655475310
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41 0.0025366967 27.9680842277
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42 0.0021756323 27.9702598600
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43 0.0021749778 27.9724348378
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44 0.0017879997 27.9742228375
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45 0.0017848000 27.9760076375
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46 0.0016062202 27.9776138577
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47 0.0014962988 27.9791101566
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48 0.0014956096 27.9806057661
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49 0.0012701243 27.9818758904
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50 0.0010825453 27.9829584357
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51 0.0010503734 27.9840088091
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52 0.0010062651 27.9850150741
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53 0.0008227547 27.9858378289
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54 0.0008182792 27.9866561081
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55 0.0007899231 27.9874460312
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56 0.0006993934 27.9881454246
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57 0.0006831212 27.9888285458
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58 0.0006522403 27.9894807861
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59 0.0006173373 27.9900981234
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60 0.0005466763 27.9906447996
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61 0.0005235865 27.9911683862
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62 0.0004906156 27.9916590018
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63 0.0004770843 27.9921360861
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64 0.0004769136 27.9926129997
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65 0.0004638058 27.9930768055
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66 0.0003887708 27.9934655763
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67 0.0003678495 27.9938334259
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68 0.0003194028 27.9941528287
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69 0.0003170398 27.9944698685
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70 0.0003130303 27.9947828988
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71 0.0003112356 27.9950941343
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72 0.0003075200 27.9954016544
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73 0.0002800331 27.9956816875
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74 0.0002681626 27.9959498501
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75 0.0002534038 27.9962032539
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76 0.0002303810 27.9964336349
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77 0.0002130013 27.9966466362
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78 0.0001726529 27.9968192892
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79 0.0001687013 27.9969879904
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80 0.0001654240 27.9971534145
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81 0.0001623664 27.9973157809
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82 0.0001618354 27.9974776163
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83 0.0001511658 27.9976287821
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84 0.0001438751 27.9977726572
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85 0.0001412845 27.9979139417
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86 0.0001343569 27.9980482987
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87 0.0001317948 27.9981800935
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88 0.0001207256 27.9983008191
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89 0.0001190500 27.9984198690
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90 0.0001125064 27.9985323754
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91 0.0001082623 27.9986406377
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92 0.0000935937 27.9987342314
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93 0.0000881700 27.9988224014
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94 0.0000788403 27.9989012417
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95 0.0000740872 27.9989753289
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96 0.0000714491 27.9990467779
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97 0.0000657488 27.9991125267
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98 0.0000603570 27.9991728837
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99 0.0000594609 27.9992323446
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100 0.0000513509 27.9992836955
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101 0.0000495493 27.9993332447
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102 0.0000470522 27.9993802969
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103 0.0000466914 27.9994269883
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104 0.0000403681 27.9994673564
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105 0.0000395903 27.9995069466
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106 0.0000387862 27.9995457329
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107 0.0000382014 27.9995839343
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108 0.0000380497 27.9996219840
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109 0.0000361621 27.9996581461
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110 0.0000334882 27.9996916343
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111 0.0000321675 27.9997238018
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112 0.0000302339 27.9997540357
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113 0.0000286531 27.9997826888
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114 0.0000259715 27.9998086602
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115 0.0000259224 27.9998345827
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116 0.0000255663 27.9998601489
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117 0.0000244052 27.9998845542
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118 0.0000243883 27.9999089425
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119 0.0000197055 27.9999286480
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120 0.0000133223 27.9999419703
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121 0.0000131855 27.9999551558
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122 0.0000100623 27.9999652181
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123 0.0000073430 27.9999725611
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124 0.0000072179 27.9999797790
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125 0.0000059770 27.9999857560
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126 0.0000049568 27.9999907129
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127 0.0000049182 27.9999956311
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128 0.0000043689 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 4.189930 GB ] [ VIRT MEM : 9.270256 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 232.911975 s ] [ CPU TIME: 6040.823016 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 4.189930 GB ] [ VIRT MEM : 9.270256 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 232.912780 s ] [ CPU TIME: 6040.881030 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:03:58
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