Date: 11/05/2021 17:27:31 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : benzene Task server running : tcp://10.131.12.49:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.053364 s ] [ CPU TIME: 0.031117 s ] <<<<< .. * mo_num 114 Read mo_coef .. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. .. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.374700 s ] [ CPU TIME: 24.198488 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.375538 s ] [ CPU TIME: 24.198780 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017349 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.481192 s ] [ CPU TIME: 32.580997 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017349 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.481981 s ] [ CPU TIME: 32.684429 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017349 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.496642 s ] [ CPU TIME: 34.545110 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.615876 s ] [ CPU TIME: 49.618355 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017460 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.766555 s ] [ CPU TIME: 68.730728 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017483 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.814109 s ] [ CPU TIME: 74.701803 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017654 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.820773 s ] [ CPU TIME: 75.537598 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017654 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.836300 s ] [ CPU TIME: 77.509156 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017681 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.841157 s ] [ CPU TIME: 78.126729 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017693 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.964833 s ] [ CPU TIME: 93.836244 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017700 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.969237 s ] [ CPU TIME: 94.394021 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.392503 0.000000 C 6.000000 -1.205943 0.696252 0.000000 C 6.000000 -1.205943 -0.696252 0.000000 C 6.000000 0.000000 -1.392503 0.000000 C 6.000000 1.205943 -0.696252 0.000000 C 6.000000 1.205943 0.696252 0.000000 H 1.000000 -2.141717 1.236521 0.000000 H 1.000000 -2.141717 -1.236521 0.000000 H 1.000000 0.000000 -2.473042 0.000000 H 1.000000 2.141717 -1.236521 0.000000 H 1.000000 2.141717 1.236521 0.000000 H 1.000000 0.000000 2.473042 0.000000 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0805 Angstrom .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.080140 s ] [ CPU TIME: 108.458582 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.095024 s ] [ CPU TIME: 110.353449 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.111715 s ] [ CPU TIME: 112.475785 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.134105 s ] [ CPU TIME: 115.319967 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.021286 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.173005 s ] [ CPU TIME: 120.264903 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021530 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.187300 s ] [ CPU TIME: 122.081144 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022041 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.189649 s ] [ CPU TIME: 122.377873 s ] <<<<< .. AO map initialized : 26357430 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022957 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.192038 s ] [ CPU TIME: 122.684716 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.022957 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.196450 s ] [ CPU TIME: 123.245517 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.029167 GB ] [ VIRT MEM : 9.069336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.284003 s ] [ CPU TIME: 129.332458 s ] <<<<< .. Sorting the map AO integrals provided: Size of AO map : 162.047611236572 MB Number of AO integrals : 13766439 cpu time : 446.362884000000 s wall time : 4.30883312225342 s ( x 103.592520604874 ) .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.527121 s ] [ CPU TIME: 572.340779 s ] <<<<< .. .. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.527407 s ] [ CPU TIME: 572.382895 s ] <<<<< .. * Nuclear repulsion energy 203.8798184649945 * mo_label Canonical .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.530093 s ] [ CPU TIME: 572.723072 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.530909 s ] [ CPU TIME: 572.826905 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.531686 s ] [ CPU TIME: 572.924974 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 0.259762 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.541867 s ] [ CPU TIME: 574.221420 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.263790 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.618757 s ] [ CPU TIME: 584.050941 s ] <<<<< .. .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.793972 s ] [ CPU TIME: 606.457291 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.837065 s ] [ CPU TIME: 608.273724 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.837952 s ] [ CPU TIME: 608.274225 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.838767 s ] [ CPU TIME: 608.274486 s ] <<<<< .. Read mo_occ .. >>>>> [ RES MEM : 0.269127 GB ] [ VIRT MEM : 9.366562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.843293 s ] [ CPU TIME: 608.506282 s ] <<<<< .. Energy of the guess = -230.722244982503 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -230.7222449857 -0.0000000032 0.0000046324 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.270409 GB ] [ VIRT MEM : 9.366562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.364264 s ] [ CPU TIME: 671.705037 s ] <<<<< .. 2 -230.7222449857 -0.0000000000 0.0000011732 0.0000000000 2 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.279972 GB ] [ VIRT MEM : 9.366688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.050391 s ] [ CPU TIME: 739.896838 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2379098624 2 -11.2373498164 3 -11.2373494954 4 -11.2361426765 5 -11.2361420878 6 -11.2355548046 7 -1.1494996507 8 -1.0137846481 9 -1.0137846119 10 -0.8223064055 11 -0.8223064046 12 -0.7069566846 13 -0.6416989118 14 -0.6158085031 15 -0.5852685470 16 -0.5852682993 17 -0.4997750193 18 -0.4911424569 19 -0.4911424372 20 -0.3338438372 21 -0.3338436375 22 0.1379133655 23 0.1379133721 24 0.1829848502 25 0.2202640125 26 0.2202641195 27 0.2561040785 28 0.2561040855 29 0.2732602421 30 0.3519954882 31 0.4383079111 32 0.4383079165 33 0.4707683658 34 0.4707683663 35 0.5847657789 36 0.5901850156 37 0.6762554036 38 0.6801811621 39 0.7128895480 40 0.7315802444 41 0.7315804538 42 0.7415985246 43 0.7415986088 44 0.7448381024 45 0.7452001173 46 0.7452001196 47 0.8231943766 48 0.8231944023 49 0.8536231382 50 0.8536232451 51 0.8902954049 52 0.8902956006 53 0.9110483849 54 0.9901291320 55 0.9984369967 56 1.0484687774 57 1.1071751868 58 1.1071752113 59 1.1279939647 60 1.1528401304 61 1.2043615750 62 1.2043616320 63 1.2460389253 64 1.2460391474 65 1.2470982891 66 1.2470983679 67 1.3156355917 68 1.3210417390 69 1.3210417421 70 1.4722193194 71 1.5170676819 72 1.5170676829 73 1.7199385908 74 1.7450739868 75 1.7450739903 76 1.7690395501 77 1.8154838205 78 1.8732575841 79 1.8732576410 80 1.9015753901 81 1.9015753930 82 1.9016451409 83 1.9542326409 84 1.9542327700 85 1.9655627471 86 1.9655627494 87 1.9656459706 88 2.0940985808 89 2.0940986609 90 2.1291124067 91 2.1504136774 92 2.1504136828 93 2.1691224648 94 2.1716120020 95 2.1716120123 96 2.2706942344 97 2.2706943275 98 2.2889851806 99 2.2889852084 100 2.3355834235 101 2.5032347554 102 2.5688362045 103 2.7159959358 104 2.7699367317 105 2.7699367427 106 2.7993652926 107 2.7993653229 108 2.9761622506 109 2.9761622722 110 3.0083510621 111 3.1448316711 112 3.2885498840 113 3.2885499192 114 4.0471872449 ======== ================ .. >>>>> [ RES MEM : 0.280117 GB ] [ VIRT MEM : 9.366688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.063104 s ] [ CPU TIME: 741.526937 s ] <<<<< .. * SCF energy -230.7222449856861 .. >>>>> [ RES MEM : 0.280342 GB ] [ VIRT MEM : 9.366688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.070491 s ] [ CPU TIME: 840.755349 s ] <<<<< .. Wall time: 0:00:21