266 lines
12 KiB
Plaintext
266 lines
12 KiB
Plaintext
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Date: 01/03/2021 20:38:24
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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://172.28.1.37:41279
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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: 0.024924 s ] [ CPU TIME: 0.030855 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: 0.031971 s ] [ CPU TIME: 0.031321 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: 0.054685 s ] [ CPU TIME: 0.032131 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: 0.061421 s ] [ CPU TIME: 0.033151 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104716 s ] [ CPU TIME: 1.642696 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 : 0.019508 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.128291 s ] [ CPU TIME: 3.031444 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 11108553
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* Dimension of the psi arrays 11108553
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1148249
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* Number of unique alpha determinants 1148249
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Read psi_coef 11108553 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 2.360844 GB ] [ VIRT MEM : 7.343323 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 138.098465 s ] [ CPU TIME: 3336.456576 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 : 2.360924 GB ] [ VIRT MEM : 7.343323 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 138.118495 s ] [ CPU TIME: 3337.875972 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 1.9846041280 9.9846041280
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6 1.9807808682 11.9653849962
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7 1.9781232663 13.9435082625
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8 1.9756686789 15.9191769413
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9 1.9746401557 17.8938170970
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10 1.9706271207 19.8644442176
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11 1.9644107147 21.8288549323
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12 1.9633736628 23.7922285951
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13 1.9340641204 25.7262927155
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14 1.8760342359 27.6023269514
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15 0.1062389096 27.7085658609
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16 0.0530895500 27.7616554109
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17 0.0244960566 27.7861514675
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18 0.0192806661 27.8054321336
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19 0.0171294070 27.8225615406
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20 0.0154982786 27.8380598192
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21 0.0151602777 27.8532200970
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22 0.0129468125 27.8661669095
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23 0.0123080886 27.8784749981
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24 0.0092581935 27.8877331916
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25 0.0074580553 27.8951912469
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26 0.0073366296 27.9025278764
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27 0.0070139858 27.9095418623
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28 0.0069321468 27.9164740090
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29 0.0065933764 27.9230673855
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30 0.0064514279 27.9295188134
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31 0.0057195301 27.9352383434
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32 0.0043837213 27.9396220647
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33 0.0042318560 27.9438539207
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34 0.0039941054 27.9478480261
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35 0.0034700298 27.9513180560
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36 0.0032698310 27.9545878870
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37 0.0031462001 27.9577340871
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38 0.0030291474 27.9607632345
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39 0.0027694665 27.9635327010
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40 0.0027270156 27.9662597165
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41 0.0025111479 27.9687708644
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42 0.0021994626 27.9709703270
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43 0.0019626265 27.9729329535
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44 0.0018512368 27.9747841903
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45 0.0017658354 27.9765500257
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46 0.0016248723 27.9781748980
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47 0.0014601864 27.9796350844
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48 0.0012857610 27.9809208454
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49 0.0012839414 27.9822047868
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50 0.0011002026 27.9833049894
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51 0.0010719594 27.9843769487
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52 0.0010173263 27.9853942750
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53 0.0008466389 27.9862409139
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54 0.0008330252 27.9870739391
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55 0.0008203902 27.9878943293
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56 0.0007826382 27.9886769675
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57 0.0007080557 27.9893850232
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58 0.0006271048 27.9900121279
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59 0.0005308477 27.9905429756
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60 0.0004935703 27.9910365459
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61 0.0004797182 27.9915162641
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62 0.0004718375 27.9919881016
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63 0.0004663779 27.9924544795
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64 0.0004512241 27.9929057035
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65 0.0004190534 27.9933247569
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66 0.0003606058 27.9936853627
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67 0.0003197862 27.9940051489
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68 0.0003197188 27.9943248677
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69 0.0003145169 27.9946393846
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70 0.0003098782 27.9949492629
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71 0.0002967001 27.9952459630
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72 0.0002880564 27.9955340194
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73 0.0002821042 27.9958161236
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74 0.0002751050 27.9960912285
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75 0.0002575103 27.9963487388
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76 0.0002509851 27.9965997239
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77 0.0001895181 27.9967892420
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78 0.0001651932 27.9969544352
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79 0.0001628133 27.9971172485
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80 0.0001555243 27.9972727728
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81 0.0001529074 27.9974256801
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82 0.0001444114 27.9975700915
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83 0.0001326633 27.9977027548
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84 0.0001299096 27.9978326644
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85 0.0001283326 27.9979609970
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86 0.0001267642 27.9980877612
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87 0.0001147407 27.9982025020
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88 0.0001145641 27.9983170661
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89 0.0001114092 27.9984284752
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90 0.0001067934 27.9985352686
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91 0.0000983513 27.9986336199
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92 0.0000841418 27.9987177618
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93 0.0000803854 27.9987981472
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94 0.0000783345 27.9988764816
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95 0.0000755272 27.9989520088
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96 0.0000680419 27.9990200507
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97 0.0000669974 27.9990870480
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98 0.0000666784 27.9991537265
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99 0.0000624857 27.9992162122
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100 0.0000516251 27.9992678373
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101 0.0000515996 27.9993194370
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102 0.0000509777 27.9993704147
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103 0.0000452501 27.9994156648
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104 0.0000438444 27.9994595092
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105 0.0000407238 27.9995002329
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106 0.0000407186 27.9995409515
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107 0.0000403267 27.9995812783
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108 0.0000402318 27.9996215101
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109 0.0000362375 27.9996577476
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110 0.0000330633 27.9996908109
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111 0.0000329632 27.9997237741
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112 0.0000321606 27.9997559347
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113 0.0000296080 27.9997855426
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114 0.0000273300 27.9998128726
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115 0.0000265741 27.9998394467
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116 0.0000244776 27.9998639244
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117 0.0000242309 27.9998881553
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118 0.0000232771 27.9999114324
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119 0.0000199251 27.9999313575
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120 0.0000142863 27.9999456438
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121 0.0000132595 27.9999589033
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122 0.0000088911 27.9999677944
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123 0.0000070073 27.9999748017
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124 0.0000065024 27.9999813042
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125 0.0000057183 27.9999870225
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126 0.0000046658 27.9999916882
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127 0.0000042130 27.9999959013
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128 0.0000040987 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.365978 GB ] [ VIRT MEM : 7.433437 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 138.147602 s ] [ CPU TIME: 3339.934111 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.365978 GB ] [ VIRT MEM : 7.433437 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 138.148532 s ] [ CPU TIME: 3340.000599 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:22
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