Date: 15/11/2020 18:41:35 =============== 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 : thiophene Task server running : tcp://172.28.1.51:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.014172 s ] [ CPU TIME: 0.038344 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.050886 s ] [ CPU TIME: 0.039465 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.084470 s ] [ CPU TIME: 0.040322 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.105020 s ] [ CPU TIME: 0.041185 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.105640 s ] [ CPU TIME: 0.041621 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010792 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.178731 s ] [ CPU TIME: 0.399927 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.203202 s ] [ CPU TIME: 1.628730 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.219736 s ] [ CPU TIME: 2.643015 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011120 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.223158 s ] [ CPU TIME: 2.861631 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.255710 s ] [ CPU TIME: 5.094206 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.270537 s ] [ CPU TIME: 6.114573 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.011330 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.273778 s ] [ CPU TIME: 6.330687 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.011341 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.277279 s ] [ CPU TIME: 6.572060 s ] <<<<< .. .. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.290558 s ] [ CPU TIME: 7.485007 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.234796 -0.052169 C 6.000000 0.000000 -1.234796 -0.052169 C 6.000000 0.000000 0.711065 -1.313935 C 6.000000 0.000000 -0.711065 -1.313935 S 16.000000 0.000000 0.000000 1.149641 H 1.000000 0.000000 2.270319 0.235893 H 1.000000 0.000000 -2.270319 0.235893 H 1.000000 0.000000 1.316382 -2.205444 H 1.000000 0.000000 -1.316382 -2.205444 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.296693 s ] [ CPU TIME: 7.907108 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.305884 s ] [ CPU TIME: 8.530852 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.307337 s ] [ CPU TIME: 8.630855 s ] <<<<< .. * mo_num 94 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.392572 s ] [ CPU TIME: 14.491047 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.393403 s ] [ CPU TIME: 14.548106 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.394222 s ] [ CPU TIME: 14.604299 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015198 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.475024 s ] [ CPU TIME: 20.165760 s ] <<<<< .. AO map initialized : 12253725 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016193 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.485501 s ] [ CPU TIME: 20.886692 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016193 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.486489 s ] [ CPU TIME: 20.954730 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 75.5437183380127 MB Number of AO integrals : 6433296 cpu time : 419.047915000000 s wall time : 6.40904402732849 s ( x 65.3838408993850 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.130688 GB ] [ VIRT MEM : 5.257473 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.924841 s ] [ CPU TIME: 442.071586 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.133614 GB ] [ VIRT MEM : 5.380104 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.929629 s ] [ CPU TIME: 442.399322 s ] <<<<< .. .. >>>>> [ RES MEM : 0.133614 GB ] [ VIRT MEM : 5.380104 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.935510 s ] [ CPU TIME: 442.816430 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.136021 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.188592 s ] [ CPU TIME: 460.069096 s ] <<<<< .. .. >>>>> [ RES MEM : 0.136021 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.188954 s ] [ CPU TIME: 460.095331 s ] <<<<< .. * Nuclear repulsion energy 202.7006509431250 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.140087 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.218034 s ] [ CPU TIME: 462.183333 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.140102 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.220633 s ] [ CPU TIME: 462.369862 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.221938 s ] [ CPU TIME: 462.463326 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.222738 s ] [ CPU TIME: 462.520557 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.380287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.223498 s ] [ CPU TIME: 462.574765 s ] <<<<< .. .. >>>>> [ RES MEM : 0.140114 GB ] [ VIRT MEM : 5.382492 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.223938 s ] [ CPU TIME: 462.606278 s ] <<<<< .. Energy of the guess = -539.299769551089 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -541.8002147583 -2.5004452072 1.4385136058 0.0000000000 1 2 -548.3505294965 -6.5503147382 1.3945827209 0.0000000000 2 3 -551.2601944985 -2.9096650019 0.0992683815 0.0000000000 3 4 -551.3140114140 -0.0538169155 0.0472002702 0.0000000000 4 5 -551.3202119363 -0.0062005223 0.0087952675 0.0000000000 5 6 -551.3209299674 -0.0007180311 0.0040209382 0.0000000000 6 7 -551.3209920581 -0.0000620907 0.0013214335 0.0000000000 7 8 -551.3209979075 -0.0000058494 0.0011636560 0.0000000000 8 9 -551.3209997886 -0.0000018811 0.0009383178 0.0000000000 9 10 -551.3210022075 -0.0000024190 0.0009646808 0.5000000000 0 11 -551.3210023576 -0.0000001500 0.0001841874 0.2500000000 1 12 -551.3210024142 -0.0000000567 0.0001014356 0.1250000000 0 13 -551.3210024356 -0.0000000214 0.0000557869 0.0625000000 1 14 -551.3210024428 -0.0000000072 0.0000283455 0.0312500000 0 15 -551.3210024450 -0.0000000022 0.0000144847 0.0156250000 1 16 -551.3210024443 0.0000000007 0.0000180086 0.0312500000 0 17 -551.3210024454 -0.0000000011 0.0000107515 0.0156250000 1 18 -551.3210024457 -0.0000000003 0.0000047441 0.0078125000 0 19 -551.3210024458 -0.0000000001 0.0000029748 0.0039062500 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.143063 GB ] [ VIRT MEM : 5.382492 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.437906 s ] [ CPU TIME: 812.002324 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -91.9782065150 2 -11.2640165789 3 -11.2639878463 4 -11.2410954886 5 -11.2401000452 6 -8.9821067994 7 -6.6636833324 8 -6.6626746395 9 -6.6608333835 10 -1.1708871750 11 -0.9848020080 12 -0.9835374123 13 -0.7668652924 14 -0.7493892483 15 -0.6962104690 16 -0.5742978672 17 -0.5490892588 18 -0.5247509112 19 -0.5201045357 20 -0.4721134993 21 -0.3439039985 22 -0.3252055476 23 0.1259648556 24 0.1931666665 25 0.1948040163 26 0.2213830244 27 0.2324284441 28 0.2343069355 29 0.2641460623 30 0.2862508093 31 0.4092137588 32 0.4419839162 33 0.5437942565 34 0.5915997644 35 0.6042910199 36 0.6472284703 37 0.6740444169 38 0.6910960425 39 0.6963733210 40 0.6995724319 41 0.7227097226 42 0.7244083486 43 0.7398403756 44 0.8029713324 45 0.8058766327 46 0.8179130713 47 0.8429509390 48 0.8672046355 49 0.8771538311 50 0.9245924626 51 0.9372635998 52 0.9800801016 53 0.9885828017 54 1.0814210713 55 1.1093865961 56 1.1427189160 57 1.1679083839 58 1.2176532600 59 1.2266662916 60 1.2506239299 61 1.2844665033 62 1.3162933110 63 1.3554410464 64 1.4142137657 65 1.5264998202 66 1.5357303210 67 1.5921858485 68 1.6386697866 69 1.7476807417 70 1.7568674713 71 1.8270023675 72 1.8461572540 73 1.8757948263 74 1.9279800794 75 1.9434082767 76 1.9665750503 77 2.0193280149 78 2.0283229246 79 2.0950780779 80 2.1038939475 81 2.2248762711 82 2.2301601863 83 2.2397502128 84 2.2747747031 85 2.3467869941 86 2.4356954128 87 2.4652053910 88 2.7105093276 89 2.7114147966 90 2.7618520189 91 2.8798558364 92 2.9674354784 93 3.0756482045 94 3.5947922657 ======== ================ .. >>>>> [ RES MEM : 0.143326 GB ] [ VIRT MEM : 5.521214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.444295 s ] [ CPU TIME: 812.445144 s ] <<<<< .. * SCF energy -551.3210024458040 .. >>>>> [ RES MEM : 0.143375 GB ] [ VIRT MEM : 5.521214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.585520 s ] [ CPU TIME: 821.627689 s ] <<<<< .. Wall time: 0:00:20