Date: 14/12/2020 22:04:07 =============== 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 : furan Task server running : tcp://172.28.1.83:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001304 s ] [ CPU TIME: 0.055537 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.024483 s ] [ CPU TIME: 0.056603 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.044944 s ] [ CPU TIME: 0.057361 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056080 s ] [ CPU TIME: 0.058520 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056680 s ] [ CPU TIME: 0.058960 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103844 s ] [ CPU TIME: 1.249360 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.108645 s ] [ CPU TIME: 1.477626 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.112019 s ] [ CPU TIME: 1.657752 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.115234 s ] [ CPU TIME: 1.840518 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.121934 s ] [ CPU TIME: 2.246595 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.150313 s ] [ CPU TIME: 3.974462 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019688 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.153797 s ] [ CPU TIME: 4.187051 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.156818 s ] [ CPU TIME: 4.371973 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.159493 s ] [ CPU TIME: 4.535300 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 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.163622 s ] [ CPU TIME: 4.790578 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.167650 s ] [ CPU TIME: 5.039738 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.168973 s ] [ CPU TIME: 5.121973 s ] <<<<< .. * mo_num 53 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022316 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.229107 s ] [ CPU TIME: 8.846656 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.022316 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.229900 s ] [ CPU TIME: 8.896320 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022316 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.230659 s ] [ CPU TIME: 8.944000 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022316 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.272202 s ] [ CPU TIME: 11.514049 s ] <<<<< .. AO map initialized : 1024596 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022545 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.273550 s ] [ CPU TIME: 11.599737 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.022545 GB ] [ VIRT MEM : 4.998783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.274479 s ] [ CPU TIME: 11.659023 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 7.19726371765137 MB Number of AO integrals : 580388 cpu time : 36.4497720000000 s wall time : 0.622107982635498 s ( x 58.5907479366913 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.049015 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.905218 s ] [ CPU TIME: 48.706437 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.049877 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.908158 s ] [ CPU TIME: 48.910780 s ] <<<<< .. .. >>>>> [ RES MEM : 0.049877 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.908662 s ] [ CPU TIME: 48.946091 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.054768 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.008597 s ] [ CPU TIME: 55.806986 s ] <<<<< .. .. >>>>> [ RES MEM : 0.054768 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.008965 s ] [ CPU TIME: 55.833452 s ] <<<<< .. * Nuclear repulsion energy 161.1082297787890 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.056576 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.015773 s ] [ CPU TIME: 56.314360 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.056652 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.017420 s ] [ CPU TIME: 56.429064 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.056660 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.018557 s ] [ CPU TIME: 56.508248 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.056660 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.019335 s ] [ CPU TIME: 56.562305 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.056660 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.020112 s ] [ CPU TIME: 56.616270 s ] <<<<< .. .. >>>>> [ RES MEM : 0.056660 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.020492 s ] [ CPU TIME: 56.642889 s ] <<<<< .. Energy of the guess = -225.314064717958 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -228.1568280834 -2.8427633655 0.4529808269 0.0000000000 1 2 -228.3643911882 -0.2075631047 0.3111160119 0.0000000000 2 3 -228.5218348856 -0.1574436974 0.0182945768 0.0000000000 3 4 -228.5235940656 -0.0017591800 0.0102608499 0.0000000000 4 5 -228.5239150670 -0.0003210014 0.0041641041 0.0000000000 5 6 -228.5239734692 -0.0000584023 0.0016344829 0.0000000000 6 7 -228.5239896493 -0.0000161801 0.0002990064 0.0000000000 7 8 -228.5239900394 -0.0000003901 0.0000988344 0.0000000000 8 9 -228.5239900734 -0.0000000340 0.0000116298 0.0000000000 9 10 -228.5239900739 -0.0000000005 0.0000014199 0.0000000000 10 11 -228.5239900739 -0.0000000000 0.0000005869 0.0000000000 0 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.057819 GB ] [ VIRT MEM : 5.228554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.107498 s ] [ CPU TIME: 130.413025 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -20.6298079250 2 -11.2960534035 3 -11.2959928267 4 -11.2403892106 5 -11.2394535050 6 -1.4741833534 7 -1.0937823616 8 -1.0137889464 9 -0.8083306954 10 -0.7807452159 11 -0.7419895575 12 -0.6319869655 13 -0.6049820574 14 -0.5822293957 15 -0.5656604532 16 -0.5358059070 17 -0.3986702235 18 -0.3249501799 19 0.1602437934 20 0.2392537603 21 0.2611934429 22 0.2929816144 23 0.2989141653 24 0.3082660821 25 0.3573564515 26 0.3780394506 27 0.4765802774 28 0.5533401975 29 0.6528923391 30 0.7348116857 31 0.7560647499 32 0.8149328681 33 0.8313542395 34 0.8497155953 35 0.8554330224 36 0.8837814081 37 0.9021064106 38 0.9205493774 39 0.9379647470 40 1.0854490796 41 1.1285468600 42 1.1302384788 43 1.1813549344 44 1.2221790617 45 1.2635195573 46 1.2838090680 47 1.3407566205 48 1.3923541095 49 1.4037673830 50 1.4585771482 51 1.6991361295 52 1.9002842179 53 2.1731585545 ======== ================ .. >>>>> [ RES MEM : 0.057961 GB ] [ VIRT MEM : 5.367275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.111577 s ] [ CPU TIME: 130.681971 s ] <<<<< .. * SCF energy -228.5239900739170 .. >>>>> [ RES MEM : 0.058083 GB ] [ VIRT MEM : 5.367275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.192156 s ] [ CPU TIME: 136.166670 s ] <<<<< .. Wall time: 0:00:06