Date: 01/03/2021 23:23:44 =============== 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_D4h Task server running : tcp://172.28.1.33:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.010973 s ] [ CPU TIME: 0.032485 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.015513 s ] [ CPU TIME: 0.032957 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.030047 s ] [ CPU TIME: 0.034111 s ] <<<<< .. * mo_num 128 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.038531 s ] [ CPU TIME: 0.035211 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.085952 s ] [ CPU TIME: 1.610284 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.108592 s ] [ CPU TIME: 3.011012 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 13307548 * Dimension of the psi arrays 13307548 * N_int 2 Read psi_det * Number of unique beta determinants 884128 * Number of unique alpha determinants 2249140 Read psi_coef 13307548 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.816223 GB ] [ VIRT MEM : 7.810257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 182.637108 s ] [ CPU TIME: 4529.585915 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 : 2.816246 GB ] [ VIRT MEM : 7.810257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 182.645174 s ] [ CPU TIME: 4530.015943 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 1.9845267007 9.9845267007 6 1.9789782545 11.9635049552 7 1.9789484690 13.9424534243 8 1.9751283586 15.9175817829 9 1.9742901371 17.8918719200 10 1.9678932712 19.8597651911 11 1.9677358189 21.8275010100 12 1.9655987721 23.7930997821 13 1.9305186771 25.7236184592 14 0.9919314236 26.7155498828 15 0.9918962782 27.7074461610 16 0.0536273222 27.7610734832 17 0.0197816745 27.7808551577 18 0.0197697477 27.8006249054 19 0.0169575861 27.8175824915 20 0.0168217046 27.8344041961 21 0.0154601885 27.8498643847 22 0.0128914623 27.8627558470 23 0.0128893756 27.8756452226 24 0.0093057362 27.8849509588 25 0.0074269779 27.8923779367 26 0.0072626753 27.8996406120 27 0.0068510899 27.9064917020 28 0.0067568443 27.9132485463 29 0.0067062394 27.9199547857 30 0.0057178298 27.9256726154 31 0.0057037705 27.9313763860 32 0.0053143214 27.9366907074 33 0.0050792791 27.9417699864 34 0.0050787070 27.9468486935 35 0.0039080423 27.9507567358 36 0.0039026309 27.9546593666 37 0.0029259772 27.9575853438 38 0.0029222546 27.9605075985 39 0.0028251030 27.9633327015 40 0.0026497092 27.9659824107 41 0.0026481840 27.9686305947 42 0.0025279109 27.9711585056 43 0.0022757659 27.9734342715 44 0.0017924840 27.9752267555 45 0.0015230631 27.9767498186 46 0.0014650673 27.9782148859 47 0.0014633101 27.9796781960 48 0.0013789988 27.9810571949 49 0.0013760757 27.9824332706 50 0.0011892781 27.9836225487 51 0.0010914099 27.9847139586 52 0.0009749778 27.9856889364 53 0.0008553753 27.9865443117 54 0.0008540554 27.9873983670 55 0.0008474502 27.9882458172 56 0.0008225745 27.9890683918 57 0.0007267980 27.9897951897 58 0.0005860128 27.9903812025 59 0.0005850003 27.9909662028 60 0.0005329427 27.9914991455 61 0.0004814407 27.9919805863 62 0.0004789533 27.9924595396 63 0.0004779813 27.9929375209 64 0.0004525432 27.9933900640 65 0.0003621670 27.9937522311 66 0.0003434634 27.9940956945 67 0.0003430094 27.9944387039 68 0.0003390954 27.9947777993 69 0.0003036350 27.9950814343 70 0.0003022327 27.9953836671 71 0.0002946980 27.9956783650 72 0.0002730845 27.9959514495 73 0.0002715588 27.9962230083 74 0.0002520819 27.9964750902 75 0.0002059118 27.9966810021 76 0.0002055874 27.9968865895 77 0.0001659868 27.9970525763 78 0.0001605885 27.9972131648 79 0.0001566082 27.9973697730 80 0.0001542805 27.9975240535 81 0.0001422837 27.9976663372 82 0.0001416459 27.9978079831 83 0.0001297370 27.9979377201 84 0.0001261092 27.9980638293 85 0.0001254662 27.9981892955 86 0.0001154651 27.9983047606 87 0.0001151061 27.9984198668 88 0.0001031631 27.9985230299 89 0.0000930945 27.9986161244 90 0.0000925414 27.9987086659 91 0.0000916831 27.9988003489 92 0.0000826848 27.9988830337 93 0.0000751490 27.9989581828 94 0.0000643996 27.9990225824 95 0.0000600467 27.9990826291 96 0.0000586439 27.9991412730 97 0.0000580074 27.9991992804 98 0.0000573235 27.9992566038 99 0.0000517908 27.9993083946 100 0.0000507383 27.9993591330 101 0.0000455330 27.9994046660 102 0.0000454561 27.9994501221 103 0.0000421971 27.9994923191 104 0.0000420658 27.9995343850 105 0.0000418634 27.9995762483 106 0.0000352161 27.9996114645 107 0.0000334877 27.9996449521 108 0.0000332197 27.9996781718 109 0.0000314769 27.9997096487 110 0.0000293544 27.9997390032 111 0.0000290829 27.9997680861 112 0.0000285741 27.9997966602 113 0.0000231991 27.9998198593 114 0.0000229125 27.9998427718 115 0.0000227585 27.9998655303 116 0.0000198028 27.9998853331 117 0.0000191855 27.9999045186 118 0.0000186644 27.9999231831 119 0.0000170310 27.9999402141 120 0.0000113975 27.9999516116 121 0.0000111208 27.9999627324 122 0.0000110381 27.9999737705 123 0.0000062286 27.9999799990 124 0.0000046655 27.9999846645 125 0.0000045028 27.9999891673 126 0.0000044561 27.9999936234 127 0.0000035554 27.9999971788 128 0.0000028212 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.823784 GB ] [ VIRT MEM : 7.900372 GB ] <<<<< .. .. >>>>> [ WALL TIME: 182.673400 s ] [ CPU TIME: 4532.011063 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.823784 GB ] [ VIRT MEM : 7.900372 GB ] <<<<< .. .. >>>>> [ WALL TIME: 182.674215 s ] [ CPU TIME: 4532.068584 s ] <<<<< .. * Saved determinants 1 Wall time: 0:03:07