Date: 25/02/2021 16:05:24 =============== 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://172.28.0.238:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000939 s ] [ CPU TIME: 0.064915 s ] <<<<< .. * mo_num 80 Read mo_coef .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.039916 s ] [ CPU TIME: 1.235646 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.044242 s ] [ CPU TIME: 1.505239 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047421 s ] [ CPU TIME: 1.695659 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.050545 s ] [ CPU TIME: 1.887355 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.053163 s ] [ CPU TIME: 2.052495 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.020100 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056672 s ] [ CPU TIME: 2.282735 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020100 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072106 s ] [ CPU TIME: 3.314800 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.074518 s ] [ CPU TIME: 3.476677 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.076822 s ] [ CPU TIME: 3.630397 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.078879 s ] [ CPU TIME: 3.768865 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 : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.158474 s ] [ CPU TIME: 9.179314 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.169606 s ] [ CPU TIME: 9.935112 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.170248 s ] [ CPU TIME: 9.979255 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.172525 s ] [ CPU TIME: 10.135651 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.176240 s ] [ CPU TIME: 10.385679 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.176512 s ] [ CPU TIME: 10.405180 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022881 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.187953 s ] [ CPU TIME: 11.192637 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022881 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.188691 s ] [ CPU TIME: 11.244368 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022881 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.190547 s ] [ CPU TIME: 11.372245 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.023125 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.191603 s ] [ CPU TIME: 11.445548 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.023125 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.192311 s ] [ CPU TIME: 11.494932 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 : 86.0342200000000 s wall time : 1.54498600959778 s ( x 55.6860835409106 ) .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.091820 GB ] [ VIRT MEM : 5.276005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.767702 s ] [ CPU TIME: 99.668395 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.091846 GB ] [ VIRT MEM : 5.276005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.770949 s ] [ CPU TIME: 99.892898 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.091846 GB ] [ VIRT MEM : 5.276005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.771561 s ] [ CPU TIME: 99.937118 s ] <<<<< .. .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.091846 GB ] [ VIRT MEM : 5.276005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.772170 s ] [ CPU TIME: 99.980431 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.097435 GB ] [ VIRT MEM : 5.378857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.775964 s ] [ CPU TIME: 100.237037 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.098595 GB ] [ VIRT MEM : 5.378857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.777692 s ] [ CPU TIME: 100.360144 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.098595 GB ] [ VIRT MEM : 5.378857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.778352 s ] [ CPU TIME: 100.408066 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.098595 GB ] [ VIRT MEM : 5.378857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.778963 s ] [ CPU TIME: 100.451728 s ] <<<<< .. .. >>>>> [ RES MEM : 0.098595 GB ] [ VIRT MEM : 5.382767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.779317 s ] [ CPU TIME: 100.477543 s ] <<<<< .. Energy of the guess = -153.647873093872 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -153.6499490677 -0.0020759739 0.0083301022 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.098888 GB ] [ VIRT MEM : 5.382767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.798414 s ] [ CPU TIME: 101.838545 s ] <<<<< .. 2 -153.6501250892 -0.0001760214 0.0046995755 0.0000000000 2 3 -153.6501570142 -0.0000319250 0.0008331270 0.0000000000 3 4 -153.6501584677 -0.0000014535 0.0002488797 0.0000000000 4 5 -153.6501585878 -0.0000001201 0.0000357243 0.0000000000 5 6 -153.6501585903 -0.0000000025 0.0000038059 0.0000000000 6 7 -153.6501585903 -0.0000000000 0.0000002933 0.0000000000 7 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.107208 GB ] [ VIRT MEM : 5.382950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.391746 s ] [ CPU TIME: 203.839172 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2566123802 2 -11.2557682892 3 -11.2557680634 4 -11.2547329821 5 -1.2191040323 6 -0.9221923797 7 -0.9221923580 8 -0.7311366525 9 -0.7187798235 10 -0.6435757358 11 -0.5680437295 12 -0.5313276934 13 -0.5313276765 14 -0.0903937022 15 -0.0903935745 16 0.0856147554 17 0.0856147579 18 0.0894359681 19 0.1033702050 20 0.1416719721 21 0.1419054967 22 0.1712316439 23 0.1712316449 24 0.1789742408 25 0.1830108036 26 0.1830108063 27 0.1891362992 28 0.2202343516 29 0.2616526208 30 0.2616526229 31 0.2951326436 32 0.3561360665 33 0.4131412439 34 0.4131412525 35 0.4207599023 36 0.4422943413 37 0.4655564577 38 0.4655564627 39 0.5400830522 40 0.7953523433 41 0.8508015236 42 0.8912224724 43 0.9740308501 44 0.9740308678 45 0.9748970428 46 0.9977163017 47 0.9977163713 48 1.0541127882 49 1.0633525658 50 1.1003609127 51 1.1506973492 52 1.1506973853 53 1.1704434488 54 1.2498303550 55 1.2763852261 56 1.2763852430 57 1.5069496245 58 1.5096630260 59 1.5096630373 60 1.6213317706 61 1.6556561504 62 1.8666950504 63 1.8666950573 64 1.9123797681 65 1.9185927067 66 2.1725998241 67 2.3272918058 68 2.3272918260 69 2.3445890047 70 2.5388430277 71 2.5388430355 72 2.6785650791 73 2.7675377796 74 2.7675378052 75 2.7815721482 76 3.0126364624 77 3.0126364626 78 3.0303935049 79 3.2981664343 80 3.4262387604 ======== ================ .. >>>>> [ RES MEM : 0.107578 GB ] [ VIRT MEM : 5.557274 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.395492 s ] [ CPU TIME: 204.090282 s ] <<<<< .. * SCF energy -153.6501585903380 .. >>>>> [ RES MEM : 0.107670 GB ] [ VIRT MEM : 5.557274 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.480034 s ] [ CPU TIME: 209.616407 s ] <<<<< .. Wall time: 0:00:07