Date: 04/11/2020 02:17:08 =============== Quantum Package =============== Git Commit: Fixed NaN bug in DIIS Git Date : Wed Sep 2 18:48:45 2020 +0200 Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : benzene Task server running : tcp://172.28.1.77:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.043593 s ] [ CPU TIME: 0.032581 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047949 s ] [ CPU TIME: 0.033270 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.060950 s ] [ CPU TIME: 0.034646 s ] <<<<< .. * mo_num 114 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017628 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.083870 s ] [ CPU TIME: 0.036039 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.133769 s ] [ CPU TIME: 1.565361 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.155894 s ] [ CPU TIME: 2.802067 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 10485760 * Dimension of the psi arrays 10485760 * N_int 2 Read psi_det * Number of unique beta determinants 1259597 * Number of unique alpha determinants 1295287 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.223667 GB ] [ VIRT MEM : 7.253643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108.276166 s ] [ CPU TIME: 2380.453920 s ] <<<<< .. * Number of active MOs 108 * Number of core MOs 6 * Number of inactive MOs 0 Core MOs: 1 2 3 4 5 6 Active MOs: 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 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 .. >>>>> [ RES MEM : 2.223824 GB ] [ VIRT MEM : 7.253643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108.295386 s ] [ CPU TIME: 2381.818280 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 2.0000000000 10.0000000000 6 2.0000000000 12.0000000000 7 1.9881956947 13.9881956947 8 1.9856566756 15.9738523704 9 1.9856319573 17.9594843277 10 1.9816266076 19.9411109352 11 1.9816064237 21.9227173590 12 1.9797245726 23.9024419315 13 1.9788414292 25.8812833607 14 1.9768374819 27.8581208426 15 1.9768163311 29.8349371737 16 1.9745588015 31.8094959753 17 1.9736737774 33.7831697527 18 1.9736734179 35.7568431705 19 1.9698296632 37.7266728337 20 1.9364558429 39.6631286766 21 1.9316184330 41.5947471097 22 0.0571051254 41.6518522351 23 0.0534801456 41.7053323807 24 0.0192525193 41.7245849000 25 0.0145494623 41.7391343624 26 0.0145333508 41.7536677132 27 0.0144651313 41.7681328445 28 0.0144647002 41.7825975446 29 0.0127134024 41.7953109470 30 0.0125664377 41.8078773847 31 0.0108422255 41.8187196102 32 0.0108387560 41.8295583662 33 0.0103388527 41.8398972189 34 0.0103373451 41.8502345640 35 0.0099067367 41.8601413007 36 0.0085626008 41.8687039015 37 0.0067200296 41.8754239310 38 0.0066349967 41.8820589277 39 0.0054275445 41.8874864722 40 0.0053575573 41.8928440295 41 0.0051525195 41.8979965491 42 0.0051106159 41.9031071650 43 0.0050934995 41.9082006644 44 0.0048971233 41.9130977877 45 0.0048941153 41.9179919030 46 0.0046505203 41.9226424233 47 0.0046496233 41.9272920466 48 0.0043737431 41.9316657898 49 0.0037828568 41.9354486466 50 0.0037744913 41.9392231379 51 0.0033352833 41.9425584212 52 0.0033326835 41.9458911047 53 0.0029034487 41.9487945535 54 0.0029007761 41.9516953296 55 0.0027245698 41.9544198994 56 0.0026867029 41.9571066023 57 0.0022170265 41.9593236288 58 0.0022084478 41.9615320766 59 0.0022066070 41.9637386836 60 0.0020708680 41.9658095516 61 0.0020702782 41.9678798298 62 0.0019201756 41.9698000054 63 0.0017483698 41.9715483753 64 0.0016346882 41.9731830635 65 0.0013766687 41.9745597322 66 0.0013748641 41.9759345963 67 0.0012492975 41.9771838938 68 0.0012442312 41.9784281250 69 0.0012437563 41.9796718813 70 0.0010994797 41.9807713610 71 0.0010585534 41.9818299144 72 0.0010572459 41.9828871603 73 0.0010381677 41.9839253280 74 0.0009965567 41.9849218847 75 0.0009081452 41.9858300299 76 0.0009077512 41.9867377811 77 0.0007481995 41.9874859806 78 0.0007479745 41.9882339551 79 0.0007245871 41.9889585422 80 0.0007239607 41.9896825029 81 0.0006618569 41.9903443598 82 0.0006472138 41.9909915736 83 0.0005941205 41.9915856941 84 0.0005939940 41.9921796882 85 0.0005747611 41.9927544492 86 0.0005578882 41.9933123374 87 0.0004547177 41.9937670551 88 0.0004545814 41.9942216365 89 0.0004264519 41.9946480885 90 0.0004264355 41.9950745239 91 0.0004251563 41.9954996803 92 0.0004226052 41.9959222855 93 0.0003865003 41.9963087858 94 0.0003862461 41.9966950319 95 0.0003786312 41.9970736630 96 0.0003009726 41.9973746356 97 0.0003007787 41.9976754144 98 0.0002687049 41.9979441193 99 0.0002369970 41.9981811163 100 0.0002367894 41.9984179057 101 0.0002179617 41.9986358674 102 0.0001947149 41.9988305823 103 0.0001318698 41.9989624522 104 0.0001315909 41.9990940431 105 0.0001309663 41.9992250094 106 0.0001306482 41.9993556576 107 0.0001029785 41.9994586360 108 0.0000997350 41.9995583711 109 0.0000994829 41.9996578540 110 0.0000982412 41.9997560952 111 0.0000979540 41.9998540492 112 0.0000677133 41.9999217626 113 0.0000510740 41.9999728365 114 0.0000271635 42.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.228527 GB ] [ VIRT MEM : 7.343735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108.334363 s ] [ CPU TIME: 2384.578196 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.228527 GB ] [ VIRT MEM : 7.343735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108.335462 s ] [ CPU TIME: 2384.656095 s ] <<<<< .. * Saved determinants 1 Wall time: 0:01:54