215 lines
9.3 KiB
Plaintext
215 lines
9.3 KiB
Plaintext
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Date: 16/10/2020 20:23:44
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===============
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Quantum Package
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===============
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Git Commit: Fixed NaN bug in DIIS
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Git Date : Wed Sep 2 18:48:45 2020 +0200
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Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
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EZFIO Dir : furan
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Task server running : tcp://172.28.1.54:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.022081 s ] [ CPU TIME: 0.030988 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.031892 s ] [ CPU TIME: 0.031546 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046023 s ] [ CPU TIME: 0.032761 s ] <<<<< ..
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* mo_num 90
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017624 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071254 s ] [ CPU TIME: 0.033775 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.154463 s ] [ CPU TIME: 3.648086 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 : 0.019436 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.178096 s ] [ CPU TIME: 5.181218 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 1054188
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* Number of unique alpha determinants 1096811
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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 : 2.224270 GB ] [ VIRT MEM : 7.211658 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 116.782538 s ] [ CPU TIME: 2575.323917 s ] <<<<< ..
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* Number of active MOs 85
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* Number of core MOs 5
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* Number of inactive MOs 0
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Core MOs:
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1 2 3 4 5
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Active MOs:
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6 7 8 9 10 11
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12 13 14 15 16 17
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18 19 20 21 22 23
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24 25 26 27 28 29
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30 31 32 33 34 35
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36 37 38 39 40 41
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42 43 44 45 46 47
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48 49 50 51 52 53
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54 55 56 57 58 59
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60 61 62 63 64 65
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66 67 68 69 70 71
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72 73 74 75 76 77
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78 79 80 81 82 83
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84 85 86 87 88 89
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90
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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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.. >>>>> [ RES MEM : 2.224277 GB ] [ VIRT MEM : 7.211658 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 116.799221 s ] [ CPU TIME: 2576.507488 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 1.9894876688 11.9894876688
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7 1.9861609933 13.9756486622
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8 1.9840232467 15.9596719088
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9 1.9798778670 17.9395497758
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10 1.9794432707 19.9189930465
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11 1.9790867045 21.8980797510
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12 1.9750586627 23.8731384137
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13 1.9750271991 25.8481656128
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14 1.9740729911 27.8222386040
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15 1.9715360475 29.7937746514
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16 1.9707392333 31.7645138848
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17 1.9532957718 33.7178096566
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18 1.9294689615 35.6472786180
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19 0.0646587548 35.7119373728
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20 0.0369864910 35.7489238638
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21 0.0212524339 35.7701762976
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22 0.0200308870 35.7902071846
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23 0.0151517368 35.8053589215
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24 0.0144893866 35.8198483081
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25 0.0127715613 35.8326198694
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26 0.0123171705 35.8449370400
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27 0.0114616630 35.8563987030
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28 0.0105462284 35.8669449314
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29 0.0091730480 35.8761179794
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30 0.0085435652 35.8846615446
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31 0.0078322457 35.8924937903
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32 0.0061837836 35.8986775738
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33 0.0056636499 35.9043412237
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34 0.0056151517 35.9099563754
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35 0.0056142321 35.9155706075
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36 0.0053964576 35.9209670651
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37 0.0052392323 35.9262062974
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38 0.0048193585 35.9310256559
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39 0.0046780924 35.9357037484
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40 0.0046646380 35.9403683863
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41 0.0043868414 35.9447552278
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42 0.0038712153 35.9486264431
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43 0.0037506421 35.9523770852
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44 0.0032567445 35.9556338296
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45 0.0030354683 35.9586692979
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46 0.0029570851 35.9616263829
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47 0.0026318849 35.9642582678
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48 0.0026306654 35.9668889332
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49 0.0023417784 35.9692307116
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50 0.0023094952 35.9715402068
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51 0.0021189505 35.9736591573
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52 0.0020960719 35.9757552293
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53 0.0018461199 35.9776013492
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54 0.0016049925 35.9792063417
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55 0.0015077128 35.9807140546
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56 0.0013602333 35.9820742879
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57 0.0012271645 35.9833014524
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58 0.0011795546 35.9844810070
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59 0.0010909527 35.9855719597
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60 0.0010815104 35.9866534701
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61 0.0010541337 35.9877076038
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62 0.0009776927 35.9886852965
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63 0.0009141039 35.9895994005
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64 0.0009104274 35.9905098278
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65 0.0008791221 35.9913889499
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66 0.0008168131 35.9922057631
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67 0.0007398710 35.9929456340
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68 0.0007168575 35.9936624915
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69 0.0006753704 35.9943378618
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70 0.0005821505 35.9949200123
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71 0.0005302080 35.9954502203
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72 0.0004837428 35.9959339631
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73 0.0004415944 35.9963755576
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74 0.0004408044 35.9968163620
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75 0.0004072732 35.9972236351
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76 0.0003326134 35.9975562486
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77 0.0003250583 35.9978813068
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78 0.0003080181 35.9981893249
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79 0.0002457581 35.9984350831
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80 0.0002422168 35.9986772999
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81 0.0002150930 35.9988923929
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82 0.0002093902 35.9991017831
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83 0.0001684733 35.9992702565
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84 0.0001348329 35.9994050894
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85 0.0001255449 35.9995306343
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86 0.0001229275 35.9996535618
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87 0.0001098617 35.9997634235
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88 0.0000928393 35.9998562629
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89 0.0000816202 35.9999378831
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90 0.0000621169 36.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.226994 GB ] [ VIRT MEM : 7.293770 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 116.824471 s ] [ CPU TIME: 2578.294772 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.226994 GB ] [ VIRT MEM : 7.293770 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 116.825523 s ] [ CPU TIME: 2578.369335 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:01
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