Date: 22/01/2021 05:24:53 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D2h Task server running : tcp://172.28.1.105:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.017498 s ] [ CPU TIME: 0.031458 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.023895 s ] [ CPU TIME: 0.031997 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.036112 s ] [ CPU TIME: 0.032867 s ] <<<<< .. * mo_num 128 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.050863 s ] [ CPU TIME: 0.033927 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019497 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.092051 s ] [ CPU TIME: 1.342770 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019497 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.109106 s ] [ CPU TIME: 2.396630 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 12810966 * Dimension of the psi arrays 12810966 * N_int 2 Read psi_det * Number of unique beta determinants 1219869 * Number of unique alpha determinants 1219869 Read psi_coef 12810966 2 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 3.492569 GB ] [ VIRT MEM : 8.477139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.343969 s ] [ CPU TIME: 4523.834509 s ] <<<<< .. * Number of active MOs 124 * Number of core MOs 4 * Number of inactive MOs 0 Core MOs: 1 2 3 4 Active MOs: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 Core, Inactive and Active MOs: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 .. >>>>> [ RES MEM : 3.493027 GB ] [ VIRT MEM : 8.477139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.352856 s ] [ CPU TIME: 4524.465494 s ] <<<<< .. MOs are now **Natural** Eigenvalues ----------- ======== ================ ================ MO Eigenvalue Cumulative ======== ================ ================ 1 2.0000000000 2.0000000000 2 2.0000000000 4.0000000000 3 2.0000000000 6.0000000000 4 2.0000000000 8.0000000000 5 1.9848024825 9.9848024825 6 1.9801168345 11.9649193170 7 1.9787873020 13.9437066190 8 1.9759208182 15.9196274372 9 1.9752592197 17.8948866569 10 1.9712885105 19.8661751675 11 1.9634681744 21.8296433419 12 1.9625814817 23.7922248236 13 1.9077395117 25.6999643353 14 1.0161676689 26.7161320041 15 0.9721870678 27.6883190719 16 0.0670141750 27.7553332469 17 0.0264884783 27.7818217252 18 0.0209261526 27.8027478778 19 0.0159873729 27.8187352507 20 0.0147658344 27.8335010851 21 0.0143974749 27.8478985600 22 0.0126652884 27.8605638484 23 0.0120362191 27.8726000676 24 0.0092210559 27.8818211235 25 0.0090247410 27.8908458645 26 0.0075099756 27.8983558401 27 0.0066747737 27.9050306138 28 0.0065879544 27.9116185681 29 0.0065137867 27.9181323549 30 0.0064059685 27.9245383234 31 0.0060862881 27.9306246114 32 0.0049865293 27.9356111408 33 0.0049079662 27.9405191070 34 0.0043148348 27.9448339418 35 0.0042473372 27.9490812791 36 0.0040030434 27.9530843225 37 0.0030687497 27.9561530722 38 0.0029337467 27.9590868189 39 0.0027777802 27.9618645991 40 0.0027133157 27.9645779148 41 0.0025148808 27.9670927956 42 0.0023904769 27.9694832725 43 0.0021560243 27.9716392968 44 0.0017793809 27.9734186777 45 0.0017341491 27.9751528268 46 0.0016813498 27.9768341766 47 0.0015866905 27.9784208671 48 0.0014943242 27.9799151913 49 0.0012442015 27.9811593928 50 0.0011014101 27.9822608028 51 0.0010923870 27.9833531898 52 0.0010397468 27.9843929366 53 0.0009001451 27.9852930816 54 0.0008756558 27.9861687374 55 0.0008190774 27.9869878148 56 0.0008098663 27.9877976811 57 0.0007837320 27.9885814131 58 0.0006921624 27.9892735755 59 0.0006032758 27.9898768513 60 0.0005335870 27.9904104383 61 0.0005185418 27.9909289801 62 0.0004894894 27.9914184695 63 0.0004810518 27.9918995213 64 0.0004710891 27.9923706104 65 0.0004518146 27.9928224250 66 0.0003635420 27.9931859670 67 0.0003429836 27.9935289506 68 0.0003295726 27.9938585231 69 0.0003214455 27.9941799686 70 0.0003189274 27.9944988961 71 0.0003121848 27.9948110809 72 0.0003071429 27.9951182237 73 0.0003048805 27.9954231043 74 0.0002710050 27.9956941093 75 0.0002506028 27.9959447121 76 0.0002456188 27.9961903309 77 0.0002344890 27.9964248199 78 0.0002313657 27.9966561856 79 0.0001746162 27.9968308018 80 0.0001672244 27.9969980262 81 0.0001662078 27.9971642341 82 0.0001603680 27.9973246021 83 0.0001594132 27.9974840153 84 0.0001544503 27.9976384656 85 0.0001402463 27.9977787119 86 0.0001363079 27.9979150197 87 0.0001306908 27.9980457105 88 0.0001306654 27.9981763760 89 0.0001175145 27.9982938905 90 0.0001118883 27.9984057788 91 0.0001104496 27.9985162284 92 0.0000931548 27.9986093832 93 0.0000850064 27.9986943896 94 0.0000821023 27.9987764920 95 0.0000805044 27.9988569964 96 0.0000727575 27.9989297539 97 0.0000710823 27.9990008362 98 0.0000643005 27.9990651367 99 0.0000621375 27.9991272742 100 0.0000616660 27.9991889402 101 0.0000543718 27.9992433120 102 0.0000521890 27.9992955010 103 0.0000506666 27.9993461676 104 0.0000466180 27.9993927856 105 0.0000451196 27.9994379052 106 0.0000441579 27.9994820630 107 0.0000419137 27.9995239768 108 0.0000418506 27.9995658274 109 0.0000406112 27.9996064385 110 0.0000396823 27.9996461208 111 0.0000356799 27.9996818007 112 0.0000336483 27.9997154490 113 0.0000324052 27.9997478542 114 0.0000311871 27.9997790412 115 0.0000289732 27.9998080144 116 0.0000280933 27.9998361077 117 0.0000271824 27.9998632901 118 0.0000257155 27.9998890056 119 0.0000223889 27.9999113944 120 0.0000159326 27.9999273270 121 0.0000141037 27.9999414307 122 0.0000131623 27.9999545930 123 0.0000094292 27.9999640222 124 0.0000086069 27.9999726291 125 0.0000079955 27.9999806246 126 0.0000066651 27.9999872897 127 0.0000066397 27.9999939294 128 0.0000060706 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 3.499546 GB ] [ VIRT MEM : 8.567253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.384452 s ] [ CPU TIME: 4526.683233 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 3.499546 GB ] [ VIRT MEM : 8.567253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.385341 s ] [ CPU TIME: 4526.745271 s ] <<<<< .. * Saved determinants 1 Wall time: 0:03:13