Date: 10/11/2020 09:59:24 =============== 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 : pyrazine Task server running : tcp://172.28.1.81:41279 .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.009007 GB ] [ VIRT MEM : 0.138271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.023772 s ] [ CPU TIME: 0.022409 s ] <<<<< .. .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.138271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.034706 s ] [ CPU TIME: 0.023007 s ] <<<<< .. * mo_label Canonical * Number of determinants 1 * Dimension of the psi arrays 41922199 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 3.134258 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.881510 s ] [ CPU TIME: 13.377667 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.134258 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.994332 s ] [ CPU TIME: 13.378609 s ] <<<<< .. .. >>>>> [ RES MEM : 3.134258 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.994931 s ] [ CPU TIME: 13.379054 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 3.134483 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.041605 s ] [ CPU TIME: 13.380247 s ] <<<<< .. * mo_num 104 Read mo_coef * N_int 2 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 3.134880 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.228261 s ] [ CPU TIME: 15.783245 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 3.134880 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.229073 s ] [ CPU TIME: 15.838401 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 4.384525 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.017488 s ] [ CPU TIME: 28.564610 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 4.384525 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.038326 s ] [ CPU TIME: 29.978650 s ] <<<<< .. MO map initialized: 14908530 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 4.384525 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.133901 s ] [ CPU TIME: 36.517044 s ] <<<<< .. AO map initialized : 18638565 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 4.384918 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.156391 s ] [ CPU TIME: 38.049505 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 4.384953 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.173588 s ] [ CPU TIME: 39.226710 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 4.384956 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.178468 s ] [ CPU TIME: 39.510536 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 4.384998 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.183128 s ] [ CPU TIME: 39.783189 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 4.385166 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.231546 s ] [ CPU TIME: 43.109553 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 4.385166 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.233121 s ] [ CPU TIME: 43.218511 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 4.386143 GB ] [ VIRT MEM : 9.371304 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.383346 s ] [ CPU TIME: 53.147985 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 4.386803 GB ] [ VIRT MEM : 9.386929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.385906 s ] [ CPU TIME: 53.197976 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 4.386826 GB ] [ VIRT MEM : 9.386929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.389031 s ] [ CPU TIME: 53.358319 s ] <<<<< .. .. >>>>> [ RES MEM : 4.386837 GB ] [ VIRT MEM : 9.386929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.391764 s ] [ CPU TIME: 53.536729 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.128146 0.695926 C 6.000000 0.000000 -1.128146 0.695926 C 6.000000 0.000000 1.128146 -0.695926 C 6.000000 0.000000 -1.128146 -0.695926 N 7.000000 0.000000 0.000000 1.410893 N 7.000000 0.000000 0.000000 -1.410893 H 1.000000 0.000000 2.057184 1.244806 H 1.000000 0.000000 -2.057184 1.244806 H 1.000000 0.000000 2.057184 -1.244806 H 1.000000 0.000000 -2.057184 -1.244806 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 112.418842315674 MB Number of AO integrals : 9711827 cpu time : 374.393497000000 s wall time : 5.98217606544495 s ( x 62.5848341647151 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 4.501804 GB ] [ VIRT MEM : 9.561890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.217812 s ] [ CPU TIME: 417.694740 s ] <<<<< .. Buffers : 39.22267 MB / core 6.363636 % in 5.37106299400330 s 281.461578369141 MB Molecular integrals provided: Size of MO map 282.478214263916 MB Number of MO integrals: 14878062 cpu time : 468.239826000000 s wall time : 7.95733284950256 s ( x 58.8438154914270 ) .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 6.321415 GB ] [ VIRT MEM : 12.366123 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.841002 s ] [ CPU TIME: 923.968051 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 6.321415 GB ] [ VIRT MEM : 12.366123 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.858329 s ] [ CPU TIME: 924.431430 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.942115 s ] [ CPU TIME: 929.989761 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.974447 s ] [ CPU TIME: 932.222059 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.996575 s ] [ CPU TIME: 933.779057 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.035852 s ] [ CPU TIME: 936.561294 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.040899 s ] [ CPU TIME: 936.922973 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.042036 s ] [ CPU TIME: 937.003703 s ] <<<<< .. .. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.042389 s ] [ CPU TIME: 937.029013 s ] <<<<< .. * Nuclear repulsion energy 209.0820443771775 .. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.042760 s ] [ CPU TIME: 937.055918 s ] <<<<< .. * Energy of state 1 -262.7030109449996 * S^2 of state 1 0.000000000000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.043550 s ] [ CPU TIME: 937.112176 s ] <<<<< .. * Number of virtual MOs 0 * Number of active MOs 98 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 * Number of inactive MOs 0 .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 7.698071 GB ] [ VIRT MEM : 16.934429 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.291247 s ] [ CPU TIME: 954.440478 s ] <<<<< .. .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 7.698536 GB ] [ VIRT MEM : 21.307484 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.293528 s ] [ CPU TIME: 954.585978 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 12.852280 GB ] [ VIRT MEM : 26.461800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.924296 s ] [ CPU TIME: 1015.459613 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 12.852280 GB ] [ VIRT MEM : 26.461811 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.963680 s ] [ CPU TIME: 1018.232385 s ] <<<<< .. * Number of unique beta determinants 1246 .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 12.852280 GB ] [ VIRT MEM : 27.711819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.076686 s ] [ CPU TIME: 1026.199902 s ] <<<<< .. * Target maximum memory (GB) 2000 * Number of unique alpha determinants 1246 .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 12.852520 GB ] [ VIRT MEM : 28.961826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.105569 s ] [ CPU TIME: 1028.247152 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 12.852520 GB ] [ VIRT MEM : 28.961826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.106291 s ] [ CPU TIME: 1028.298983 s ] <<<<< .. .. >>>>> [ RES MEM : 12.852520 GB ] [ VIRT MEM : 28.961826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.106650 s ] [ CPU TIME: 1028.324439 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 10 * Number of states in diagonalization 10 * Number of determinants 2491 * Number of threads for diagonalization 72 * Memory(Gb) 0.1269944384694099E-01 ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== 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=========== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 12.875130 GB ] [ VIRT MEM : 29.164608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.140873 s ] [ CPU TIME: 1168.153557 s ] <<<<< .. .. >>>>> [ RES MEM : 12.872459 GB ] [ VIRT MEM : 29.161819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.141718 s ] [ CPU TIME: 1168.214825 s ] <<<<< .. * Energy of state 1 -262.7030109449992 * S^2 of state 1 0.5640426834659604E-25 * Energy of state 2 -262.5124797448721 * S^2 of state 2 0.4100225645216483E-22 * Energy of state 3 -262.4768135847592 * S^2 of state 3 0.2952722949190604E-22 * Energy of state 4 -262.4534274274322 * S^2 of state 4 0.1466472747871883E-20 * Energy of state 5 -262.4510771186323 * S^2 of state 5 0.2493864900892843E-21 * Energy of state 6 -262.4462780379723 * S^2 of state 6 0.1482951137624175E-21 * Energy of state 7 -262.3709866382083 * S^2 of state 7 0.7987466426296808E-20 * Energy of state 8 -262.3609430002696 * S^2 of state 8 0.1803948307392348E-22 * Energy of state 9 -262.3557475546409 * S^2 of state 9 0.6861322594715442E-22 * Energy of state 10 -262.3537647735787 * S^2 of state 10 0.1717111779144235E-08 N_det = 2491 ****************************** Energies of the states: 1 -262.703010944999 2 -262.512479744872 3 -262.476813584759 4 -262.453427427432 5 -262.451077118632 6 -262.446278037972 7 -262.370986638208 8 -262.360943000270 9 -262.355747554641 10 -262.353764773579 ****************************** Excitation energies 2 0.190531200127168 3 0.226197360240064 4 0.249583517567032 5 0.251933826366951 6 0.256732907026901 7 0.332024306790970 8 0.342067944729649 9 0.347263390358364 10 0.349246171420475 * Saved determinants 2491 Wall time: 0:00:35