Date: 16/11/2020 09:14:38 =============== 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 : triazine Task server running : tcp://172.28.0.179:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.005473 s ] [ CPU TIME: 0.037782 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.022888 s ] [ CPU TIME: 0.039232 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051273 s ] [ CPU TIME: 0.040125 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.067256 s ] [ CPU TIME: 0.041043 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.067899 s ] [ CPU TIME: 0.041496 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010799 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.159060 s ] [ CPU TIME: 4.315659 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.194915 s ] [ CPU TIME: 6.711126 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011139 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.199175 s ] [ CPU TIME: 6.960390 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011147 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.202610 s ] [ CPU TIME: 7.182896 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011318 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.206990 s ] [ CPU TIME: 7.479390 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011318 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.235032 s ] [ CPU TIME: 9.438391 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.011333 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.237984 s ] [ CPU TIME: 9.645377 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.011356 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.241429 s ] [ CPU TIME: 9.885743 s ] <<<<< .. .. >>>>> [ RES MEM : 0.011360 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.244140 s ] [ CPU TIME: 10.074235 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 -1.118759 -0.645916 C 6.000000 0.000000 0.000000 1.291831 C 6.000000 0.000000 1.118759 -0.645916 N 7.000000 0.000000 -1.188663 0.686275 N 7.000000 0.000000 1.188663 0.686275 N 7.000000 0.000000 0.000000 -1.372550 H 1.000000 0.000000 2.054778 -1.186327 H 1.000000 0.000000 -2.054778 -1.186327 H 1.000000 0.000000 0.000000 2.372653 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.011360 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.248496 s ] [ CPU TIME: 10.381596 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.011578 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.255115 s ] [ CPU TIME: 10.842239 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.011578 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.256425 s ] [ CPU TIME: 10.934439 s ] <<<<< .. * mo_num 99 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015900 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.345733 s ] [ CPU TIME: 17.200027 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.015900 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.346524 s ] [ CPU TIME: 17.256652 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015900 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.347329 s ] [ CPU TIME: 17.313134 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015900 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.390906 s ] [ CPU TIME: 20.396686 s ] <<<<< .. AO map initialized : 15487395 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016308 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.393919 s ] [ CPU TIME: 20.611737 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 4.950630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.394768 s ] [ CPU TIME: 20.672732 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 93.1132259368896 MB Number of AO integrals : 8075751 cpu time : 325.771542000000 s wall time : 5.15992307662964 s ( x 63.1349609600746 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.147221 GB ] [ VIRT MEM : 5.281078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.705941 s ] [ CPU TIME: 357.037742 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.149677 GB ] [ VIRT MEM : 5.407665 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.712585 s ] [ CPU TIME: 357.483957 s ] <<<<< .. .. >>>>> [ RES MEM : 0.149677 GB ] [ VIRT MEM : 5.407665 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.713363 s ] [ CPU TIME: 357.538025 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.151890 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.024904 s ] [ CPU TIME: 369.887469 s ] <<<<< .. .. >>>>> [ RES MEM : 0.151890 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.025258 s ] [ CPU TIME: 369.912859 s ] <<<<< .. * Nuclear repulsion energy 212.1077265542655 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.156116 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.075103 s ] [ CPU TIME: 373.455169 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.156128 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.077969 s ] [ CPU TIME: 373.660746 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.156166 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.079475 s ] [ CPU TIME: 373.768613 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.156166 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.080276 s ] [ CPU TIME: 373.825846 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.156166 GB ] [ VIRT MEM : 5.407848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.081098 s ] [ CPU TIME: 373.884585 s ] <<<<< .. .. >>>>> [ RES MEM : 0.156166 GB ] [ VIRT MEM : 5.410328 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.081527 s ] [ CPU TIME: 373.915677 s ] <<<<< .. Energy of the guess = -264.067069032557 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -277.7682885069 -13.7012194743 0.4135528000 0.0000000000 1 2 -278.4122214503 -0.6439329435 0.3114697844 0.0000000000 2 3 -278.7059003267 -0.2936788764 0.0469954606 0.0000000000 3 4 -278.7147673061 -0.0088669794 0.0320130161 0.0000000000 4 5 -278.7171911583 -0.0024238522 0.0038996958 0.0000000000 5 6 -278.7172882790 -0.0000971207 0.0017596692 0.0000000000 6 7 -278.7173058348 -0.0000175558 0.0010446171 0.0000000000 7 8 -278.7173166006 -0.0000107657 0.0007185727 0.0000000000 8 9 -278.7173172841 -0.0000006835 0.0007324040 0.0000000000 9 10 -278.7173179528 -0.0000006688 0.0008067456 0.5000000000 0 11 -278.7173183801 -0.0000004272 0.0004284190 0.2500000000 1 12 -278.7173187662 -0.0000003862 0.0003319850 0.1250000000 0 13 -278.7173190530 -0.0000002868 0.0002373753 0.0625000000 1 14 -278.7173192269 -0.0000001739 0.0001597597 0.0312500000 0 15 -278.7173193167 -0.0000000897 0.0001039009 0.0156250000 1 16 -278.7173192129 0.0000001038 0.0001539383 0.0312500000 0 17 -278.7173193102 -0.0000000973 0.0001099664 0.0156250000 1 18 -278.7173193556 -0.0000000454 0.0000669013 0.0078125000 0 19 -278.7173193756 -0.0000000199 0.0000452001 0.0039062500 1 20 -278.7173193841 -0.0000000085 0.0000274960 0.0019531250 0 21 -278.7173193876 -0.0000000036 0.0000184280 0.0009765625 1 22 -278.7173193891 -0.0000000015 0.0000112506 0.0004882812 0 23 -278.7173193897 -0.0000000006 0.0000075503 0.0002441406 1 24 -278.7173193899 -0.0000000003 0.0000046905 0.0001220703 0 25 -278.7173193901 -0.0000000001 0.0000031106 0.0000610352 1 26 -278.7173193901 -0.0000000000 0.0000019567 0.0000305176 0 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.158936 GB ] [ VIRT MEM : 5.410328 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.409864 s ] [ CPU TIME: 700.651867 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.5879389281 2 -15.5879388160 3 -15.5878979215 4 -11.3435152310 5 -11.3435151872 6 -11.3435124773 7 -1.3640524045 8 -1.2158368728 9 -1.2158368408 10 -0.9303361748 11 -0.9303361549 12 -0.7598280127 13 -0.7427301954 14 -0.6119172692 15 -0.6119172519 16 -0.6081288319 17 -0.5743553875 18 -0.4366604909 19 -0.4366604556 20 -0.4354413423 21 -0.4354413191 22 0.0979802644 23 0.0979802660 24 0.2052514833 25 0.2214393235 26 0.2214393324 27 0.3107091493 28 0.3838898604 29 0.3838898743 30 0.3978321523 31 0.4529444750 32 0.5388428064 33 0.5388428300 34 0.6382685747 35 0.6942014120 36 0.6942014124 37 0.7016165068 38 0.7140791900 39 0.7140792097 40 0.7549325212 41 0.7549325352 42 0.9153162367 43 0.9153162552 44 0.9174514701 45 0.9464259911 46 0.9702287343 47 1.0445405488 48 1.0445405575 49 1.0583253636 50 1.0750833893 51 1.0750834315 52 1.1034940707 53 1.1665735898 54 1.1665735971 55 1.2073098025 56 1.2366963481 57 1.3101602595 58 1.3101602781 59 1.3211362043 60 1.3710185711 61 1.3710185790 62 1.5310470543 63 1.5356460872 64 1.5356461133 65 1.6380383919 66 1.7243789199 67 1.7243789484 68 1.7740281590 69 1.7936710717 70 1.7936710957 71 1.9014077686 72 1.9298154870 73 1.9298154881 74 1.9983312911 75 1.9983313004 76 2.0458269513 77 2.1687281224 78 2.1687281389 79 2.3964464534 80 2.3964464569 81 2.4157523596 82 2.4157523612 83 2.4706962281 84 2.5133949352 85 2.5395639262 86 2.5395639324 87 2.5659027593 88 2.5659027872 89 2.6738477756 90 2.9480875718 91 2.9530643563 92 2.9530643713 93 3.0336527469 94 3.1094585817 95 3.1094586096 96 3.2561753039 97 3.2744510242 98 3.2744510510 99 3.5794099541 ======== ================ .. >>>>> [ RES MEM : 0.159130 GB ] [ VIRT MEM : 5.549049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.417114 s ] [ CPU TIME: 701.167676 s ] <<<<< .. * SCF energy -278.7173193900954 .. >>>>> [ RES MEM : 0.159206 GB ] [ VIRT MEM : 5.549049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.525328 s ] [ CPU TIME: 707.968014 s ] <<<<< .. Wall time: 0:00:20