266 lines
12 KiB
Plaintext
266 lines
12 KiB
Plaintext
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Date: 02/03/2021 04:35:19
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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_CASPT2
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Task server running : tcp://172.28.1.107:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010594 s ] [ CPU TIME: 0.030544 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015493 s ] [ CPU TIME: 0.031237 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029916 s ] [ CPU TIME: 0.031985 s ] <<<<< ..
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* mo_num 128
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045846 s ] [ CPU TIME: 0.032885 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.099081 s ] [ CPU TIME: 2.114121 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 : 0.019485 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.115995 s ] [ CPU TIME: 3.058915 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 15173069
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* Dimension of the psi arrays 15173069
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1478115
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* Number of unique alpha determinants 1478115
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Read psi_coef 15173069 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.202900 GB ] [ VIRT MEM : 8.191948 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.877446 s ] [ CPU TIME: 4979.468622 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 : 3.203068 GB ] [ VIRT MEM : 8.191948 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.894536 s ] [ CPU TIME: 4980.679809 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 1.9842220470 9.9842220470
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6 1.9790576495 11.9632796965
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7 1.9789388158 13.9422185123
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8 1.9756315255 15.9178500379
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9 1.9747310624 17.8925811002
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10 1.9679940381 19.8605751384
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11 1.9679144754 21.8284896138
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12 1.9661846399 23.7946742536
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13 1.9205078594 25.7151821131
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14 1.1148398299 26.8300219430
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15 0.8679844056 27.6980063486
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16 0.0649374999 27.7629438485
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17 0.0200426941 27.7829865426
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18 0.0197314211 27.8027179637
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19 0.0171537451 27.8198717088
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20 0.0167510428 27.8366227516
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21 0.0151381507 27.8517609022
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22 0.0126370775 27.8643979797
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23 0.0126258796 27.8770238593
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24 0.0092438565 27.8862677158
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25 0.0072315143 27.8934992301
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26 0.0071598475 27.9006590775
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27 0.0065988700 27.9072579475
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28 0.0064617323 27.9137196798
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29 0.0063753811 27.9200950609
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30 0.0059927218 27.9260877828
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31 0.0059527717 27.9320405545
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32 0.0050442025 27.9370847569
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33 0.0048497104 27.9419344673
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34 0.0045268985 27.9464613658
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35 0.0039162708 27.9503776366
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36 0.0038150600 27.9541926966
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37 0.0029059184 27.9570986151
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38 0.0029039798 27.9600025948
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39 0.0027768931 27.9627794879
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40 0.0026255658 27.9654050537
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41 0.0025104877 27.9679155414
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42 0.0024966996 27.9704122410
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43 0.0022469804 27.9726592214
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44 0.0017172631 27.9743764844
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45 0.0016053021 27.9759817866
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46 0.0015213080 27.9775030946
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47 0.0015185617 27.9790216563
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48 0.0013485663 27.9803702226
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49 0.0013419824 27.9817122051
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50 0.0011874919 27.9828996970
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51 0.0010931478 27.9839928448
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52 0.0009824934 27.9849753382
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53 0.0008877503 27.9858630885
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54 0.0008436079 27.9867066964
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55 0.0008416292 27.9875483256
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56 0.0007965757 27.9883449014
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57 0.0007044667 27.9890493680
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58 0.0006935718 27.9897429399
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59 0.0005808073 27.9903237472
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60 0.0005673204 27.9908910676
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61 0.0005230619 27.9914141295
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62 0.0004719257 27.9918860552
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63 0.0004712512 27.9923573064
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64 0.0004669551 27.9928242615
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65 0.0004170573 27.9932413188
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66 0.0003492974 27.9935906162
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67 0.0003377417 27.9939283580
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68 0.0003347037 27.9942630616
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69 0.0003208578 27.9945839195
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70 0.0003106991 27.9948946185
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71 0.0002976292 27.9951922478
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72 0.0002821340 27.9954743817
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73 0.0002799112 27.9957542930
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74 0.0002704707 27.9960247636
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75 0.0002500989 27.9962748626
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76 0.0002137985 27.9964886610
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77 0.0002039993 27.9966926604
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78 0.0002027405 27.9968954009
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79 0.0001683766 27.9970637775
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80 0.0001564678 27.9972202453
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81 0.0001534578 27.9973737031
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82 0.0001528687 27.9975265718
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83 0.0001450250 27.9976715968
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84 0.0001371439 27.9978087407
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85 0.0001306947 27.9979394354
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86 0.0001306285 27.9980700639
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87 0.0001280645 27.9981981285
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88 0.0001135547 27.9983116832
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89 0.0001134530 27.9984251362
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90 0.0001037999 27.9985289361
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91 0.0000916862 27.9986206224
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92 0.0000890989 27.9987097212
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93 0.0000816253 27.9987913465
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94 0.0000801904 27.9988715370
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95 0.0000735575 27.9989450945
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96 0.0000701439 27.9990152384
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97 0.0000642998 27.9990795382
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98 0.0000598153 27.9991393535
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99 0.0000578197 27.9991971732
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100 0.0000574976 27.9992546709
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101 0.0000499114 27.9993045822
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102 0.0000459020 27.9993504842
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103 0.0000453641 27.9993958483
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104 0.0000450386 27.9994408869
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105 0.0000433204 27.9994842073
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106 0.0000432822 27.9995274895
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107 0.0000419358 27.9995694253
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108 0.0000398401 27.9996092654
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109 0.0000376572 27.9996469225
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110 0.0000359492 27.9996828718
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111 0.0000355830 27.9997184547
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112 0.0000319837 27.9997504384
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113 0.0000309337 27.9997813721
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114 0.0000272969 27.9998086690
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115 0.0000259252 27.9998345942
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116 0.0000232592 27.9998578534
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117 0.0000231480 27.9998810014
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118 0.0000209795 27.9999019810
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119 0.0000164519 27.9999184329
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120 0.0000152767 27.9999337096
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121 0.0000136347 27.9999473443
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122 0.0000114801 27.9999588244
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123 0.0000091556 27.9999679800
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124 0.0000076289 27.9999756088
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125 0.0000070697 27.9999826785
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126 0.0000067727 27.9999894512
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127 0.0000058146 27.9999952658
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128 0.0000047342 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 3.211094 GB ] [ VIRT MEM : 8.282063 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.921105 s ] [ CPU TIME: 4982.557022 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.211094 GB ] [ VIRT MEM : 8.282063 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.921914 s ] [ CPU TIME: 4982.614251 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:03:12
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