266 lines
12 KiB
Plaintext
266 lines
12 KiB
Plaintext
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Date: 18/03/2021 04:10:40
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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_D4h
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Task server running : tcp://172.28.0.54:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046127 s ] [ CPU TIME: 0.032426 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.064502 s ] [ CPU TIME: 0.032908 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080664 s ] [ CPU TIME: 0.033859 s ] <<<<< ..
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* mo_num 128
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.088821 s ] [ CPU TIME: 0.035120 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.190199 s ] [ CPU TIME: 3.573482 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 : 0.019493 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.206909 s ] [ CPU TIME: 4.433315 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 13397106
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* Dimension of the psi arrays 13397106
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1253390
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* Number of unique alpha determinants 1253390
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Read psi_coef 13397106 2
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.661854 GB ] [ VIRT MEM : 8.646587 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.661339 s ] [ CPU TIME: 4746.761860 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 : 3.662270 GB ] [ VIRT MEM : 8.646587 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.676149 s ] [ CPU TIME: 4747.812043 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 1.9848563192 9.9848563192
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6 1.9792093917 11.9640657109
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7 1.9788370649 13.9429027758
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8 1.9753271601 15.9182299359
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9 1.9742871820 17.8925171179
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10 1.9657638279 19.8582809458
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11 1.9657066303 21.8239875761
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12 1.9612950007 23.7852825768
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13 1.9320933897 25.7173759666
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14 0.9965072529 26.7138832194
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15 0.9878410915 27.7017243110
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16 0.0444749807 27.7461992916
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17 0.0219390135 27.7681383051
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18 0.0215378270 27.7896761321
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19 0.0210505734 27.8107267054
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20 0.0169601754 27.8276868809
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21 0.0149270141 27.8426138949
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22 0.0125827045 27.8551965995
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23 0.0125750720 27.8677716714
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24 0.0093554834 27.8771271548
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25 0.0081273934 27.8852545482
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26 0.0077651870 27.8930197352
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27 0.0073557327 27.9003754679
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28 0.0072570823 27.9076325502
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29 0.0071589661 27.9147915163
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30 0.0069501484 27.9217416647
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31 0.0069063451 27.9286480098
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32 0.0052627273 27.9339107371
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33 0.0052571034 27.9391678405
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34 0.0049844270 27.9441522675
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35 0.0042862996 27.9484385671
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36 0.0042511212 27.9526896883
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37 0.0029626014 27.9556522897
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38 0.0029096219 27.9585619116
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39 0.0028963066 27.9614582182
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40 0.0026545957 27.9641128139
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41 0.0026444087 27.9667572227
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42 0.0025381602 27.9692953829
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43 0.0022341713 27.9715295541
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44 0.0018144809 27.9733440350
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45 0.0016579317 27.9750019668
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46 0.0015265300 27.9765284968
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47 0.0015006459 27.9780291427
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48 0.0013335518 27.9793626945
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49 0.0013320999 27.9806947944
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50 0.0011379845 27.9818327789
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51 0.0010755274 27.9829083062
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52 0.0009939055 27.9839022118
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53 0.0008605183 27.9847627301
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54 0.0008429672 27.9856056973
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55 0.0008389494 27.9864446468
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56 0.0007972518 27.9872418986
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57 0.0007081517 27.9879500502
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58 0.0006295725 27.9885796227
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59 0.0005921178 27.9891717406
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60 0.0005803677 27.9897521083
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61 0.0005750315 27.9903271398
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62 0.0005394709 27.9908666107
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63 0.0004816051 27.9913482158
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64 0.0004778378 27.9918260536
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65 0.0004731870 27.9922992405
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66 0.0004222176 27.9927214581
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67 0.0003734999 27.9930949581
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68 0.0003538849 27.9934488430
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69 0.0003466877 27.9937955307
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70 0.0003232497 27.9941187804
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71 0.0003211692 27.9944399496
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72 0.0003058028 27.9947457524
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73 0.0003016106 27.9950473630
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74 0.0002706267 27.9953179896
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75 0.0002695784 27.9955875680
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76 0.0002614066 27.9958489746
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77 0.0002418752 27.9960908498
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78 0.0001869772 27.9962778269
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79 0.0001861608 27.9964639877
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80 0.0001859224 27.9966499101
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81 0.0001639748 27.9968138848
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82 0.0001618541 27.9969757390
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83 0.0001596158 27.9971353547
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84 0.0001547489 27.9972901037
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85 0.0001447764 27.9974348800
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86 0.0001422003 27.9975770804
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87 0.0001406074 27.9977176878
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88 0.0001393536 27.9978570414
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89 0.0001363949 27.9979934363
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90 0.0001236263 27.9981170626
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91 0.0001229363 27.9982399989
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92 0.0001132131 27.9983532120
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93 0.0001059830 27.9984591950
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94 0.0000906626 27.9985498576
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95 0.0000904991 27.9986403567
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96 0.0000876280 27.9987279847
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97 0.0000865990 27.9988145837
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98 0.0000773519 27.9988919357
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99 0.0000763829 27.9989683185
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100 0.0000636699 27.9990319884
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101 0.0000610298 27.9990930182
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102 0.0000605157 27.9991535339
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103 0.0000589103 27.9992124443
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104 0.0000574463 27.9992698905
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105 0.0000563299 27.9993262204
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106 0.0000560770 27.9993822974
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107 0.0000535151 27.9994358125
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108 0.0000492588 27.9994850713
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109 0.0000467325 27.9995318039
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110 0.0000444051 27.9995762090
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111 0.0000436478 27.9996198568
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112 0.0000425219 27.9996623787
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113 0.0000385650 27.9997009436
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114 0.0000373515 27.9997382952
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115 0.0000341941 27.9997724893
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116 0.0000337379 27.9998062272
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117 0.0000333583 27.9998395855
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118 0.0000260721 27.9998656576
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119 0.0000227586 27.9998884162
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120 0.0000225165 27.9999109326
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121 0.0000191359 27.9999300686
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122 0.0000147190 27.9999447875
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123 0.0000127409 27.9999575284
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124 0.0000098463 27.9999673747
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125 0.0000094818 27.9999768565
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126 0.0000085899 27.9999854464
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127 0.0000084009 27.9999938473
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128 0.0000061527 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 3.665119 GB ] [ VIRT MEM : 8.736702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.706108 s ] [ CPU TIME: 4749.929611 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.665119 GB ] [ VIRT MEM : 8.736702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.707120 s ] [ CPU TIME: 4750.001327 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:03:12
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