Date: 24/01/2021 04:15:19 =============== 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://172.28.1.60:41279 .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017372 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.028312 s ] [ CPU TIME: 0.031267 s ] <<<<< .. .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017586 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.035197 s ] [ CPU TIME: 0.031917 s ] <<<<< .. * mo_label Natural * Number of determinants 1 * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.059558 s ] [ CPU TIME: 0.753935 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068437 s ] [ CPU TIME: 1.215069 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068984 s ] [ CPU TIME: 1.243922 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072396 s ] [ CPU TIME: 1.421575 s ] <<<<< .. * mo_num 80 Read mo_coef * N_int 2 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021297 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.095297 s ] [ CPU TIME: 2.422078 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021297 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.095978 s ] [ CPU TIME: 2.469716 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.024372 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104549 s ] [ CPU TIME: 3.039395 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024372 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.106283 s ] [ CPU TIME: 3.161003 s ] <<<<< .. MO map initialized: 5250420 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024372 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.130911 s ] [ CPU TIME: 4.880485 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.024578 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.149823 s ] [ CPU TIME: 6.146784 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024620 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.164267 s ] [ CPU TIME: 7.149652 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.024624 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.167802 s ] [ CPU TIME: 7.378606 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.024647 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.172047 s ] [ CPU TIME: 7.657179 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.024796 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.182472 s ] [ CPU TIME: 8.378958 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.024796 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.183111 s ] [ CPU TIME: 8.424286 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.026264 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.321396 s ] [ CPU TIME: 16.651868 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.026398 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.331679 s ] [ CPU TIME: 17.339958 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.026417 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.334572 s ] [ CPU TIME: 17.534071 s ] <<<<< .. .. >>>>> [ RES MEM : 0.026421 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.337171 s ] [ CPU TIME: 17.708744 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 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 36.0937938690186 MB Number of AO integrals : 3172943 cpu time : 95.1680390000000 s wall time : 1.63916206359863 s ( x 58.0589565323804 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.075451 GB ] [ VIRT MEM : 5.174725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.823976 s ] [ CPU TIME: 103.668425 s ] <<<<< .. Buffers : 17.57608 MB / core 82.14286 % in 3.86614489555359 s 99.9599761962891 MB Molecular integrals provided: Size of MO map 99.9334640502930 MB Number of MO integrals: 5230777 cpu time : 295.895336000000 s wall time : 4.44083905220032 s ( x 66.6305021465238 ) .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.077240 GB ] [ VIRT MEM : 7.742523 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.551753 s ] [ CPU TIME: 419.916111 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.077240 GB ] [ VIRT MEM : 7.742523 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.570178 s ] [ CPU TIME: 421.083058 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.584505 s ] [ CPU TIME: 422.012688 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.585574 s ] [ CPU TIME: 422.087868 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.588848 s ] [ CPU TIME: 422.318055 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.595817 s ] [ CPU TIME: 422.805606 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.598739 s ] [ CPU TIME: 423.012220 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.080151 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.600141 s ] [ CPU TIME: 423.110777 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.601368 s ] [ CPU TIME: 423.187484 s ] <<<<< .. .. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.601642 s ] [ CPU TIME: 423.207346 s ] <<<<< .. * Nuclear repulsion energy 98.83857178004062 .. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.601937 s ] [ CPU TIME: 423.228053 s ] <<<<< .. * Energy of state 1 -153.6429632831315 * S^2 of state 1 0.000000000000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.602951 s ] [ CPU TIME: 423.299076 s ] <<<<< .. * Number of virtual MOs 0 * Number of active MOs 76 Active MOs: 5 6 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 * Number of inactive MOs 0 .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.102123 GB ] [ VIRT MEM : 7.832264 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.649581 s ] [ CPU TIME: 426.556696 s ] <<<<< .. .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.102371 GB ] [ VIRT MEM : 7.836750 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.650642 s ] [ CPU TIME: 426.631863 s ] <<<<< .. * Number of occupation patterns 661 .. >>>>> [ RES MEM : 1.109226 GB ] [ VIRT MEM : 7.845146 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.678161 s ] [ CPU TIME: 428.563407 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.109226 GB ] [ VIRT MEM : 7.845146 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.679115 s ] [ CPU TIME: 428.630723 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.109665 GB ] [ VIRT MEM : 7.845146 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.679973 s ] [ CPU TIME: 428.690243 s ] <<<<< .. * Number of unique beta determinants 661 .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.109879 GB ] [ VIRT MEM : 7.848145 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.689482 s ] [ CPU TIME: 429.321059 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of unique alpha determinants 661 .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.109879 GB ] [ VIRT MEM : 7.851143 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.698563 s ] [ CPU TIME: 429.956817 s ] <<<<< .. .. >>>>> [ RES MEM : 1.109879 GB ] [ VIRT MEM : 7.851143 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.698810 s ] [ CPU TIME: 429.975017 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1321 * Number of threads for diagonalization 72 * Memory(Gb) 0.3829188644886017E-02 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.6429698247 0.000004 0.378E-02 -153.5668743201 1.000065 0.164E+02 2 -153.6463914294 0.000001 0.238E-03 -153.5185607787 0.002084 0.265E+00 3 -153.6466469425 0.000001 0.350E-04 -153.5450099890 0.000089 0.707E-02 4 -153.6466977380 0.000000 0.573E-05 -153.5472893340 0.000016 0.387E-03 5 -153.6467059354 0.000000 0.117E-05 -153.5477155567 0.000006 0.149E-03 6 -153.6467072135 0.000000 0.215E-06 -153.5477951313 0.000003 0.519E-04 7 -153.6467074991 0.000000 0.389E-07 -153.5478046670 0.000001 0.288E-05 8 -153.6467075411 0.000000 0.544E-08 -153.5478081575 0.000001 0.348E-05 9 -153.6467075482 0.000000 0.141E-08 -153.5478093372 0.000000 0.563E-06 10 -153.6467075498 0.000000 0.236E-09 -153.5478096410 0.000000 0.535E-06 11 -153.6467075501 0.000000 0.512E-10 -153.5478097349 0.000000 0.232E-07 12 -153.6467075502 0.000000 0.133E-10 -153.5478097613 0.000000 0.265E-07 13 -153.6467075502 0.000000 0.430E-11 -153.5478097711 0.000000 0.252E-08 14 -153.6467075502 0.000000 0.157E-11 -153.5478097736 0.000000 0.649E-09 1 -153.6467075502 0.000000 0.157E-11 -153.5478097736 0.000000 0.649E-09 2 -153.6467075502 0.000000 0.516E-12 -153.5478097742 0.000000 0.214E-09 3 -153.6467075502 0.000000 0.270E-12 -153.5478097745 0.000000 0.206E-09 4 -153.6467075502 0.000000 0.783E-13 -153.5478097746 0.000000 0.193E-09 5 -153.6467075502 0.000000 0.265E-13 -153.5478097747 0.000000 0.111E-08 6 -153.6467075502 0.000000 0.783E-14 -153.5478097747 0.000000 0.310E-09 7 -153.6467075502 0.000000 0.174E-14 -153.5478097747 0.000000 0.151E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.118027 GB ] [ VIRT MEM : 7.867435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.355054 s ] [ CPU TIME: 476.352322 s ] <<<<< .. .. >>>>> [ RES MEM : 1.118027 GB ] [ VIRT MEM : 7.867435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.355360 s ] [ CPU TIME: 476.375128 s ] <<<<< .. * Energy of state 1 -153.6467075501973 * S^2 of state 1 0.1614140156747442E-14 * Energy of state 2 -153.5478097747097 * S^2 of state 2 0.4187566424583713E-10 N_det = 1321 ****************************** Energies of the states: 1 -153.646707550197 2 -153.547809774710 ****************************** Excitation energies 2 9.889777548767142E-002 * Saved determinants 1321 Wall time: 0:00:09