Date: 02/02/2021 09:22:30 =============== 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 : CBD_D2h Task server running : tcp://172.28.0.65:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001422 s ] [ CPU TIME: 0.061527 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.024585 s ] [ CPU TIME: 0.062361 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040856 s ] [ CPU TIME: 0.063080 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.054951 s ] [ CPU TIME: 0.064126 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.055439 s ] [ CPU TIME: 0.064463 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019203 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080667 s ] [ CPU TIME: 0.294758 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.085134 s ] [ CPU TIME: 0.535385 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.088320 s ] [ CPU TIME: 0.726431 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.091714 s ] [ CPU TIME: 0.934145 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.096667 s ] [ CPU TIME: 1.250977 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.111822 s ] [ CPU TIME: 2.261697 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.114481 s ] [ CPU TIME: 2.438551 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.117349 s ] [ CPU TIME: 2.629541 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.119822 s ] [ CPU TIME: 2.792876 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 -0.782486 -0.672080 0.000000 C 6.000000 0.782486 -0.672080 0.000000 C 6.000000 -0.782486 0.672080 0.000000 C 6.000000 0.782486 0.672080 0.000000 H 1.000000 -1.542278 -1.434041 0.000000 H 1.000000 1.542278 -1.434041 0.000000 H 1.000000 -1.542278 1.434041 0.000000 H 1.000000 1.542278 1.434041 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.122896 s ] [ CPU TIME: 2.998138 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.126996 s ] [ CPU TIME: 3.271243 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.128465 s ] [ CPU TIME: 3.369405 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.183967 s ] [ CPU TIME: 7.068661 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.184592 s ] [ CPU TIME: 7.111875 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.185222 s ] [ CPU TIME: 7.154068 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.209894 s ] [ CPU TIME: 8.803427 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.023010 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.211096 s ] [ CPU TIME: 8.884911 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.023010 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.211781 s ] [ CPU TIME: 8.931628 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 36.0937938690186 MB Number of AO integrals : 3172943 cpu time : 97.6205070000000 s wall time : 1.69738101959229 s ( x 57.5124299572106 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.092751 GB ] [ VIRT MEM : 5.274994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.930010 s ] [ CPU TIME: 108.000626 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.097321 GB ] [ VIRT MEM : 5.377846 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.933591 s ] [ CPU TIME: 108.245517 s ] <<<<< .. .. >>>>> [ RES MEM : 0.097321 GB ] [ VIRT MEM : 5.377846 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.933975 s ] [ CPU TIME: 108.272288 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.099300 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.039939 s ] [ CPU TIME: 115.206126 s ] <<<<< .. .. >>>>> [ RES MEM : 0.099300 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.040218 s ] [ CPU TIME: 115.227452 s ] <<<<< .. * Nuclear repulsion energy 98.83857163661575 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.105625 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.061292 s ] [ CPU TIME: 116.719283 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.063264 s ] [ CPU TIME: 116.858830 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.064236 s ] [ CPU TIME: 116.925405 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.064815 s ] [ CPU TIME: 116.968506 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.065413 s ] [ CPU TIME: 117.010501 s ] <<<<< .. .. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.381939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.065733 s ] [ CPU TIME: 117.033445 s ] <<<<< .. Energy of the guess = -150.055869066250 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -153.5295353158 -3.4736662495 0.2299224761 0.0000000000 1 2 -153.6252496941 -0.0957143784 0.0840535068 0.0000000000 2 3 -153.6457179948 -0.0204683007 0.0091378235 0.0000000000 3 4 -153.6462156372 -0.0004976424 0.0013501963 0.0000000000 4 5 -153.6462239580 -0.0000083208 0.0008792496 0.0000000000 5 6 -153.6462252086 -0.0000012507 0.0010006632 0.5000000000 0 7 -153.6462255186 -0.0000003100 0.0002568415 0.2500000000 1 8 -153.6462256832 -0.0000001646 0.0001748004 0.1250000000 0 9 -153.6462257535 -0.0000000703 0.0001038577 0.0625000000 1 10 -153.6462257764 -0.0000000229 0.0000528018 0.0312500000 0 11 -153.6462257823 -0.0000000058 0.0000239547 0.0156250000 1 12 -153.6462257835 -0.0000000012 0.0000101623 0.0078125000 0 13 -153.6462257837 -0.0000000002 0.0000041895 0.0039062500 1 14 -153.6462257838 -0.0000000000 0.0000017120 0.0019531250 0 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.107288 GB ] [ VIRT MEM : 5.381939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.009167 s ] [ CPU TIME: 246.999737 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2483677167 2 -11.2479170795 3 -11.2468017664 4 -11.2463486265 5 -1.1627511260 6 -0.9152664850 7 -0.8306437463 8 -0.7059744447 9 -0.7000124518 10 -0.5576512432 11 -0.5400608357 12 -0.4740103521 13 -0.4624020455 14 -0.2749995463 15 0.0643821994 16 0.0827756789 17 0.0850529143 18 0.0874757800 19 0.1019597654 20 0.1331429880 21 0.1402249998 22 0.1638476146 23 0.1644249617 24 0.1666738164 25 0.1720304901 26 0.1775587193 27 0.1977898144 28 0.2192150863 29 0.2517733190 30 0.2525201304 31 0.2904586090 32 0.3093548113 33 0.3307263778 34 0.3494967376 35 0.3931865105 36 0.4198062725 37 0.4296464589 38 0.4965783751 39 0.5231077263 40 0.7714473645 41 0.8017429715 42 0.8963371888 43 0.9043140878 44 0.9164275837 45 0.9236941205 46 0.9629728023 47 1.0009063967 48 1.0200746695 49 1.0568520047 50 1.0972768460 51 1.1040512341 52 1.1647064927 53 1.1848213698 54 1.2260152370 55 1.2510067042 56 1.3017527824 57 1.4389855201 58 1.4996078932 59 1.5393847270 60 1.5540236610 61 1.6452620135 62 1.7984020363 63 1.8636766485 64 1.8869755146 65 1.9087871175 66 2.0448568767 67 2.2135746705 68 2.3371046441 69 2.3380746954 70 2.4020198080 71 2.5864681929 72 2.6393666620 73 2.7240007336 74 2.7786931988 75 2.8228288406 76 2.9004740988 77 2.9861870470 78 3.0900971851 79 3.3073572621 80 3.4000349430 ======== ================ .. >>>>> [ RES MEM : 0.107670 GB ] [ VIRT MEM : 5.556263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.013349 s ] [ CPU TIME: 247.274380 s ] <<<<< .. * SCF energy -153.6462257837728 .. >>>>> [ RES MEM : 0.107780 GB ] [ VIRT MEM : 5.556263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.134453 s ] [ CPU TIME: 255.265421 s ] <<<<< .. Wall time: 0:00:08