Date: 16/10/2020 10:01:28 =============== Quantum Package =============== Git Commit: Fixed NaN bug in DIIS Git Date : Wed Sep 2 18:48:45 2020 +0200 Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : furan Task server running : tcp://172.28.1.54:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001534 s ] [ CPU TIME: 0.056510 s ] <<<<< .. * mo_num 90 Read mo_coef .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.092184 s ] [ CPU TIME: 4.275171 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020004 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.145367 s ] [ CPU TIME: 7.931084 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.020050 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.163415 s ] [ CPU TIME: 9.149701 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.020077 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.167661 s ] [ CPU TIME: 9.419628 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.171211 s ] [ CPU TIME: 9.651776 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.020275 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.182651 s ] [ CPU TIME: 10.423488 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020275 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.185575 s ] [ CPU TIME: 10.622515 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.020306 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.188704 s ] [ CPU TIME: 10.835540 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.020321 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.191946 s ] [ CPU TIME: 11.056537 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020325 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.194828 s ] [ CPU TIME: 11.251810 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.092041 -0.317778 C 6.000000 0.000000 -1.092041 -0.317778 C 6.000000 0.000000 0.716234 0.986050 C 6.000000 0.000000 -0.716234 0.986050 O 8.000000 0.000000 0.000000 -1.132150 H 1.000000 0.000000 2.044409 -0.813693 H 1.000000 0.000000 -2.044409 -0.813693 H 1.000000 0.000000 1.371462 1.837134 H 1.000000 0.000000 -1.371462 1.837134 ================ ============ ============ ============ ============ * mo_label Canonical .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.258429 s ] [ CPU TIME: 15.586257 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.260634 s ] [ CPU TIME: 15.738712 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.261427 s ] [ CPU TIME: 15.793801 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.265049 s ] [ CPU TIME: 16.046429 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.271488 s ] [ CPU TIME: 16.487020 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.271859 s ] [ CPU TIME: 16.512714 s ] <<<<< .. * Nuclear repulsion energy 161.1082297787890 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.273997 s ] [ CPU TIME: 16.660756 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.023144 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.275021 s ] [ CPU TIME: 16.732010 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.023655 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.277973 s ] [ CPU TIME: 16.935796 s ] <<<<< .. AO map initialized : 10399080 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.023899 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.279554 s ] [ CPU TIME: 17.039435 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.023899 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.280441 s ] [ CPU TIME: 17.101127 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 64.4195499420166 MB Number of AO integrals : 5464954 cpu time : 201.988757000000 s wall time : 3.25928020477295 s ( x 61.9734249004440 ) .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.123600 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.576461 s ] [ CPU TIME: 221.652989 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.580583 s ] [ CPU TIME: 221.935042 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.581392 s ] [ CPU TIME: 221.992055 s ] <<<<< .. .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.582189 s ] [ CPU TIME: 222.048273 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.585824 s ] [ CPU TIME: 222.296297 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.587251 s ] [ CPU TIME: 222.397394 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.588037 s ] [ CPU TIME: 222.452733 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.588832 s ] [ CPU TIME: 222.508258 s ] <<<<< .. .. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.589224 s ] [ CPU TIME: 222.536777 s ] <<<<< .. Energy of the guess = -228.643312572821 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -228.6433125728 -0.0000000000 0.0000004969 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.125717 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.635288 s ] [ CPU TIME: 225.788550 s ] <<<<< .. ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.131302 GB ] [ VIRT MEM : 5.421738 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.774981 s ] [ CPU TIME: 235.175136 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -20.6219766900 2 -11.2892088198 3 -11.2891634753 4 -11.2328158333 5 -11.2318729033 6 -1.4574476549 7 -1.0834872287 8 -1.0036038000 9 -0.8050606413 10 -0.7793049284 11 -0.7372159270 12 -0.6283417762 13 -0.6064452589 14 -0.5741889394 15 -0.5622005496 16 -0.5366322014 17 -0.3944128391 18 -0.3173264358 19 0.1616455040 20 0.2028008073 21 0.2259952967 22 0.2331452395 23 0.2346526372 24 0.2409072790 25 0.3379830354 26 0.3670668626 27 0.4400792550 28 0.5035354170 29 0.5796551207 30 0.6027649633 31 0.6720868020 32 0.6949257734 33 0.7033703558 34 0.7176012650 35 0.7543801621 36 0.7622870013 37 0.7651070328 38 0.7917407794 39 0.8438632747 40 0.8844205305 41 0.9187910272 42 0.9547555479 43 0.9634112987 44 1.0592164984 45 1.0743328484 46 1.1352329320 47 1.1904894398 48 1.1908922793 49 1.2129419190 50 1.2581407957 51 1.2921641300 52 1.2994001096 53 1.3116427975 54 1.3649569759 55 1.5283489772 56 1.5439841830 57 1.5691624260 58 1.5969806479 59 1.7377155018 60 1.7438095745 61 1.7443896036 62 1.7729617638 63 1.8384391499 64 1.8727560624 65 1.9574194052 66 1.9863618197 67 2.0036625029 68 2.0489211677 69 2.0703324612 70 2.1357719500 71 2.1641427239 72 2.1880644122 73 2.1914898390 74 2.2271655198 75 2.2977715990 76 2.3793504229 77 2.5107047580 78 2.5407172767 79 2.6586433835 80 2.6718877209 81 2.8267952121 82 2.9419209534 83 2.9853767153 84 3.0013526926 85 3.2421724944 86 3.2857682070 87 3.4838249413 88 3.6959298975 89 3.7700022212 90 3.8341979052 ======== ================ .. >>>>> [ RES MEM : 0.134037 GB ] [ VIRT MEM : 5.560459 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.781454 s ] [ CPU TIME: 235.615324 s ] <<<<< .. * SCF energy -228.6433125728241 .. >>>>> [ RES MEM : 0.134621 GB ] [ VIRT MEM : 5.560459 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.930050 s ] [ CPU TIME: 245.600251 s ] <<<<< .. Wall time: 0:00:06