Date: 10/02/2021 21:30:22 =============== 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://172.28.0.80:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001113 s ] [ CPU TIME: 0.060897 s ] <<<<< .. * mo_num 80 Read mo_coef .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064534 s ] [ CPU TIME: 1.084804 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.084809 s ] [ CPU TIME: 2.157230 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.093707 s ] [ CPU TIME: 2.622088 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.097940 s ] [ CPU TIME: 2.837238 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.100807 s ] [ CPU TIME: 2.981789 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.020096 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.105100 s ] [ CPU TIME: 3.206938 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020096 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.113563 s ] [ CPU TIME: 3.654965 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.020126 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.116155 s ] [ CPU TIME: 3.792840 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.118808 s ] [ CPU TIME: 3.933948 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.121764 s ] [ CPU TIME: 4.090351 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.017702 0.000000 C 6.000000 1.017702 0.000000 0.000000 C 6.000000 -1.017702 0.000000 0.000000 C 6.000000 0.000000 -1.017702 0.000000 H 1.000000 0.000000 2.092429 0.000000 H 1.000000 2.092429 0.000000 0.000000 H 1.000000 0.000000 -2.092429 0.000000 H 1.000000 -2.092429 0.000000 0.000000 ================ ============ ============ ============ ============ * mo_label Natural .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.173083 s ] [ CPU TIME: 6.991468 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.191108 s ] [ CPU TIME: 8.071568 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.191888 s ] [ CPU TIME: 8.119191 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.195295 s ] [ CPU TIME: 8.328086 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.199525 s ] [ CPU TIME: 8.588228 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.199816 s ] [ CPU TIME: 8.606796 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.213535 s ] [ CPU TIME: 9.482334 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.214306 s ] [ CPU TIME: 9.531399 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022984 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.239032 s ] [ CPU TIME: 11.109298 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.023232 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.240284 s ] [ CPU TIME: 11.188516 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.023232 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.241097 s ] [ CPU TIME: 11.240442 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 36.3832054138184 MB Number of AO integrals : 3212443 cpu time : 86.5301740000000 s wall time : 1.54084300994873 s ( x 56.1576834507489 ) .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.091400 GB ] [ VIRT MEM : 5.276035 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.822498 s ] [ CPU TIME: 100.596317 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.091579 GB ] [ VIRT MEM : 5.276035 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.825719 s ] [ CPU TIME: 100.816518 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.091579 GB ] [ VIRT MEM : 5.276035 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.826352 s ] [ CPU TIME: 100.861885 s ] <<<<< .. .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.091579 GB ] [ VIRT MEM : 5.276035 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.826992 s ] [ CPU TIME: 100.906799 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.097256 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.830317 s ] [ CPU TIME: 101.130072 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.097836 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.831875 s ] [ CPU TIME: 101.239776 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.097836 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.832696 s ] [ CPU TIME: 101.297470 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.097836 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.833374 s ] [ CPU TIME: 101.345740 s ] <<<<< .. .. >>>>> [ RES MEM : 0.097836 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.833733 s ] [ CPU TIME: 101.370908 s ] <<<<< .. Energy of the guess = -153.593863320636 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -153.5988995194 -0.0050361987 0.0121340541 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.098450 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.858149 s ] [ CPU TIME: 103.090260 s ] <<<<< .. 2 -153.5993184177 -0.0004188983 0.0065403111 0.0000000000 2 3 -153.5993822910 -0.0000638734 0.0014018241 0.0000000000 3 4 -153.5993882877 -0.0000059967 0.0006041527 0.0000000000 4 5 -153.5993890258 -0.0000007381 0.0008556124 0.5000000000 0 6 -153.5993892261 -0.0000002003 0.0003195187 0.2500000000 1 7 -153.5993893682 -0.0000001422 0.0002280996 0.1250000000 0 8 -153.5993894555 -0.0000000872 0.0001434600 0.0625000000 1 9 -153.5993894946 -0.0000000391 0.0000782035 0.0312500000 0 10 -153.5993895075 -0.0000000130 0.0000383543 0.0156250000 1 11 -153.5993895111 -0.0000000035 0.0000176406 0.0078125000 0 12 -153.5993895120 -0.0000000009 0.0000078714 0.0039062500 1 13 -153.5993895123 -0.0000000003 0.0000054102 0.0019531250 0 14 -153.5993895125 -0.0000000002 0.0000050372 0.0009765625 1 15 -153.5993895126 -0.0000000001 0.0000046968 0.0004882812 0 16 -153.5993895127 -0.0000000001 0.0000043832 0.0002441406 1 17 -153.5993895128 -0.0000000001 0.0000040927 0.0001220703 0 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.106701 GB ] [ VIRT MEM : 5.379070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.153737 s ] [ CPU TIME: 320.280496 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2582130055 2 -11.2574246484 3 -11.2571931629 4 -11.2564069101 5 -1.1810993839 6 -0.8822358111 7 -0.8765086056 8 -0.7110170232 9 -0.7097069957 10 -0.5532126993 11 -0.5256075505 12 -0.5186928338 13 -0.4774933849 14 -0.2324522988 15 0.0308223177 16 0.0808021308 17 0.0855869585 18 0.0859007723 19 0.1015334073 20 0.1321082635 21 0.1395712634 22 0.1621307470 23 0.1688031766 24 0.1697767986 25 0.1699055268 26 0.1750246938 27 0.1806473502 28 0.2192980987 29 0.2496253728 30 0.2519490065 31 0.2897502575 32 0.3032290941 33 0.3457430579 34 0.3823558544 35 0.3908670895 36 0.4019257649 37 0.4489032139 38 0.4577708348 39 0.5239539062 40 0.7807133462 41 0.8095481202 42 0.8798443848 43 0.9198551714 44 0.9369595099 45 0.9396366882 46 0.9506154538 47 0.9540462748 48 0.9938006700 49 1.0279730063 50 1.0860991081 51 1.1282350415 52 1.1331850447 53 1.1544277000 54 1.2354162216 55 1.2492301010 56 1.2615739874 57 1.4862947479 58 1.4884987714 59 1.4897282066 60 1.5624843713 61 1.5828334240 62 1.8064649073 63 1.8094999967 64 1.8900276249 65 1.9029418316 66 2.1567140326 67 2.2903174418 68 2.2934629264 69 2.2966235997 70 2.4888396210 71 2.4947237854 72 2.6322453426 73 2.7388078543 74 2.7476784038 75 2.7483539738 76 2.9866338919 77 2.9898932885 78 2.9938804605 79 3.2835795616 80 3.4109894255 ======== ================ .. >>>>> [ RES MEM : 0.107014 GB ] [ VIRT MEM : 5.553394 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.157810 s ] [ CPU TIME: 320.549485 s ] <<<<< .. * SCF energy -153.5993895128212 .. >>>>> [ RES MEM : 0.107159 GB ] [ VIRT MEM : 5.553394 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.252753 s ] [ CPU TIME: 326.751714 s ] <<<<< .. Wall time: 0:00:09