Master : irene5509 Slaves : irene5512,irene5513,irene5519,irene5528,irene5517,irene5526,irene5520,irene5521,irene5516,irene5524,irene5525,irene5522,irene5511,irene5515,irene5518,irene5527,irene5523,irene5510,irene5514 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running qp_run four_idx_transform pyridazine as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 14/05/2021 14:50:32 =============== 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 : pyridazine Task server running : tcp://10.131.10.70:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000283 s ] [ CPU TIME: 0.030946 s ] <<<<< .. * mo_num 104 MO map initialized: 14908530 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016323 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.053568 s ] [ CPU TIME: 2.289607 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016579 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068635 s ] [ CPU TIME: 4.203343 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016579 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070942 s ] [ CPU TIME: 4.497073 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016579 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072729 s ] [ CPU TIME: 4.724864 s ] <<<<< .. AO map initialized : 18638565 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.076933 s ] [ CPU TIME: 5.251405 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077896 s ] [ CPU TIME: 5.374279 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.078722 s ] [ CPU TIME: 5.479390 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.084354 s ] [ CPU TIME: 6.149243 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.089393 s ] [ CPU TIME: 6.765006 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.016991 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.094143 s ] [ CPU TIME: 7.317622 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016991 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.095358 s ] [ CPU TIME: 7.472869 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017159 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.099435 s ] [ CPU TIME: 7.983487 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019634 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.169871 s ] [ CPU TIME: 12.915845 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019634 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.172859 s ] [ CPU TIME: 13.300190 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.197089 s ] [ CPU TIME: 16.378187 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.200396 s ] [ CPU TIME: 16.798822 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.203992 s ] [ CPU TIME: 17.256338 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.688729 -1.225325 C 6.000000 0.000000 -0.688729 -1.225325 C 6.000000 0.000000 1.319090 0.018592 C 6.000000 0.000000 -1.319090 0.018592 N 7.000000 0.000000 0.667971 1.180619 N 7.000000 0.000000 -0.667971 1.180619 H 1.000000 0.000000 2.396137 0.102130 H 1.000000 0.000000 -2.396137 0.102130 H 1.000000 0.000000 1.264794 -2.137705 H 1.000000 0.000000 -1.264794 -2.137705 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0790 Angstrom Sorting the map AO integrals provided: Size of AO map : 113.952541351318 MB Number of AO integrals : 9789809 cpu time : 339.499251000000 s wall time : 3.11728811264038 s ( x 108.908525209253 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.159225 GB ] [ VIRT MEM : 8.945255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.191503 s ] [ CPU TIME: 344.272310 s ] <<<<< .. Read mo_coef Buffers : 39.22267 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.086681 GB ] [ VIRT MEM : 12.591206 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.415120 s ] [ CPU TIME: 368.704669 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.086681 GB ] [ VIRT MEM : 12.591206 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.422082 s ] [ CPU TIME: 369.592999 s ] <<<<< .. 40.90909 % in 3.90098595619202 s 259.587570190430 MB Molecular integrals provided: Size of MO map 259.590145111084 MB Number of MO integrals: 11395472 cpu time : 459.724276000000 s wall time : 4.98117113113403 s ( x 92.2924075277328 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.127102 GB ] [ VIRT MEM : 10.045555 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.248243 s ] [ CPU TIME: 813.719301 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 1.127102 GB ] [ VIRT MEM : 10.045555 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.256220 s ] [ CPU TIME: 814.735785 s ] <<<<< .. * mo_label Natural * Number of determinants 41943040 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.127102 GB ] [ VIRT MEM : 10.045555 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.274194 s ] [ CPU TIME: 817.021922 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.127102 GB ] [ VIRT MEM : 10.045555 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.278308 s ] [ CPU TIME: 817.543226 s ] <<<<< .. * Dimension of the psi arrays 41943040 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 3.631351 GB ] [ VIRT MEM : 12.795563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.827785 s ] [ CPU TIME: 2489.905231 s ] <<<<< .. Read psi_coef 41943040 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 4.256165 GB ] [ VIRT MEM : 13.483070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 167.303758 s ] [ CPU TIME: 2872.964051 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 4.256165 GB ] [ VIRT MEM : 13.483070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 167.304749 s ] [ CPU TIME: 2872.964360 s ] <<<<< .. .. >>>>> [ RES MEM : 4.256165 GB ] [ VIRT MEM : 13.483070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 167.305512 s ] [ CPU TIME: 2872.964606 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 1406405 * Number of unique beta determinants 1405698 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 11.482849 GB ] [ VIRT MEM : 25.234169 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.402394 s ] [ CPU TIME: 4524.883947 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 11.482849 GB ] [ VIRT MEM : 25.234169 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.409074 s ] [ CPU TIME: 4525.671376 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 11.482849 GB ] [ VIRT MEM : 25.234169 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.429553 s ] [ CPU TIME: 4527.782700 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 11.493839 GB ] [ VIRT MEM : 25.294300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.518142 s ] [ CPU TIME: 4538.776008 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 11.493984 GB ] [ VIRT MEM : 25.294300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.571126 s ] [ CPU TIME: 4545.557841 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 11.493984 GB ] [ VIRT MEM : 25.294300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.573152 s ] [ CPU TIME: 4545.815829 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 11.495960 GB ] [ VIRT MEM : 25.294300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.624610 s ] [ CPU TIME: 4552.400877 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 13.604275 GB ] [ VIRT MEM : 27.670181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 626.392496 s ] [ CPU TIME: 49635.369343 s ] <<<<< .. .. >>>>> [ RES MEM : 13.604275 GB ] [ VIRT MEM : 27.670181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 626.392760 s ] [ CPU TIME: 49635.426616 s ] <<<<< .. * Nuclear repulsion energy 208.2702932734800 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 13.604275 GB ] [ VIRT MEM : 27.670181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 626.393678 s ] [ CPU TIME: 49635.541018 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 15.948128 GB ] [ VIRT MEM : 30.249306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.752866 s ] [ CPU TIME: 49704.472682 s ] <<<<< .. .. >>>>> [ RES MEM : 15.948250 GB ] [ VIRT MEM : 30.249306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.948620 s ] [ CPU TIME: 49716.352653 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. .. >>>>> [ WALL TIME: 631.088581 s ] [ CPU TIME: 49958.942822 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. .. >>>>> [ WALL TIME: 631.121556 s ] [ CPU TIME: 49958.943157 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. .. >>>>> [ WALL TIME: 631.185606 s ] [ CPU TIME: 49958.943494 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. .. >>>>> [ WALL TIME: 631.193731 s ] [ CPU TIME: 49958.943892 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. .. >>>>> [ WALL TIME: 631.247570 s ] [ CPU TIME: 49958.944328 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. .. >>>>> [ WALL TIME: 631.249509 s ] [ CPU TIME: 49958.944656 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. .. >>>>> [ WALL TIME: 631.250987 s ] [ CPU TIME: 49958.944932 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. .. >>>>> [ WALL TIME: 631.252073 s ] [ CPU TIME: 49958.945169 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 16.979549 GB ] [ VIRT MEM : 31.130081 GB ] <<<<< .. .. >>>>> [ WALL TIME: 631.291557 s ] [ CPU TIME: 49961.945974 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 17.848068 GB ] [ VIRT MEM : 31.645557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 631.692615 s ] [ CPU TIME: 49984.677410 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 18.143154 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 632.056590 s ] [ CPU TIME: 50031.222261 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 18.143154 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 632.060493 s ] [ CPU TIME: 50031.721914 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 18.143154 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 632.064601 s ] [ CPU TIME: 50032.244279 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 18.143154 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 632.073413 s ] [ CPU TIME: 50033.362780 s ] <<<<< .. .. >>>>> [ RES MEM : 18.143364 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 632.073665 s ] [ CPU TIME: 50033.397256 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 128 * Memory(Gb) 66.13227062672377 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4701950181 0.006989 0.473E-10 1 -263.4701950183 0.006989 0.171E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 45.638977 GB ] [ VIRT MEM : 89.754124 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1401.913231 s ] [ CPU TIME: 126003.388559 s ] <<<<< .. .. >>>>> [ RES MEM : 18.451420 GB ] [ VIRT MEM : 33.035355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1403.125567 s ] [ CPU TIME: 126004.598906 s ] <<<<< .. * Energy of state 1 -263.4701950182588 * S^2 of state 1 0.6988581024467872E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 16.880470 GB ] [ VIRT MEM : 31.316597 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1608.188274 s ] [ CPU TIME: 127792.356273 s ] <<<<< .. * Number of generators 41942963 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 18.599289 GB ] [ VIRT MEM : 33.207233 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1609.631578 s ] [ CPU TIME: 127793.798873 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 18.917271 GB ] [ VIRT MEM : 33.550987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1609.995506 s ] [ CPU TIME: 127840.349432 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 18.917271 GB ] [ VIRT MEM : 33.550987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1609.996345 s ] [ CPU TIME: 127840.460371 s ] <<<<< .. .. >>>>> [ RES MEM : 16.521225 GB ] [ VIRT MEM : 28.109707 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1621.447915 s ] [ CPU TIME: 128279.366138 s ] <<<<< .. * Number of selectors 41942963 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 22.153393 GB ] [ VIRT MEM : 33.922234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1624.016465 s ] [ CPU TIME: 128306.181606 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.4701950182588 .. >>>>> [ RES MEM : 26.073837 GB ] [ VIRT MEM : 38.144741 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1641.538453 s ] [ CPU TIME: 130235.471335 s ] <<<<< .. * Number of generators 41942963 * Number of comb teeth 100 .. >>>>> [ RES MEM : 26.073837 GB ] [ VIRT MEM : 38.144741 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1642.386431 s ] [ CPU TIME: 130236.319135 s ] <<<<< .. * Number of selectors 41942963 * pt2_n_tasks_max 870 * Number of tasks 43711461 * Number of fragmented tasks 34867 * Number of threads for PT2 128 * Memory (Gb) 62.58763518560678 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * 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 virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 58.987469 GB ] [ VIRT MEM : 83.298710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1749.781431 s ] [ CPU TIME: 131943.375879 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 86.354698 GB ] [ VIRT MEM : 107.393082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1775.299800 s ] [ CPU TIME: 135080.008681 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 85.597916 GB ] [ VIRT MEM : 107.053169 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1775.424285 s ] [ CPU TIME: 135089.625066 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 85.755924 GB ] [ VIRT MEM : 107.119568 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1775.492653 s ] [ CPU TIME: 135096.734101 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 85.974140 GB ] [ VIRT MEM : 107.135193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1775.517597 s ] [ CPU TIME: 135099.918686 s ] <<<<< .. 3 -263.559267 0.210E-02 0.594202 0.163E-01 0.013853 0.305E-03 1565.3048 4 -263.562206 0.352E-02 0.608091 0.187E-01 0.014451 0.687E-03 1939.4002 5 -263.561667 0.272E-02 0.605164 0.145E-01 0.014352 0.530E-03 2310.0656 6 -263.561040 0.229E-02 0.602103 0.121E-01 0.014229 0.446E-03 2668.9418 7 -263.559839 0.229E-02 0.593591 0.135E-01 0.014053 0.416E-03 2986.8234 8 -263.561088 0.236E-02 0.601927 0.145E-01 0.014240 0.408E-03 3369.4385 9 -263.561029 0.207E-02 0.601553 0.127E-01 0.014226 0.358E-03 3714.1199 10 -263.560545 0.191E-02 0.599062 0.116E-01 0.014136 0.332E-03 3825.3237 11 -263.560109 0.178E-02 0.596047 0.109E-01 0.014073 0.307E-03 3959.9950 12 -263.559418 0.177E-02 0.591792 0.108E-01 0.013958 0.303E-03 4265.7852 13 -263.559242 0.163E-02 0.590790 0.100E-01 0.013929 0.280E-03 4458.4833 14 -263.559566 0.154E-02 0.593840 0.977E-02 0.013958 0.260E-03 4762.5257 15 -263.559395 0.145E-02 0.593127 0.911E-02 0.013922 0.245E-03 5036.8114 17 -263.558558 0.141E-02 0.587582 0.886E-02 0.013797 0.237E-03 5150.2453 18 -263.558117 0.140E-02 0.584994 0.875E-02 0.013725 0.235E-03 5418.9858 19 -263.557752 0.137E-02 0.582995 0.851E-02 0.013663 0.230E-03 5722.3396 20 -263.557471 0.133E-02 0.581189 0.828E-02 0.013618 0.223E-03 6056.7279 21 -263.557097 0.132E-02 0.578598 0.829E-02 0.013562 0.220E-03 6095.0493 22 -263.556803 0.129E-02 0.576743 0.812E-02 0.013514 0.215E-03 6312.5625 23 -263.556489 0.128E-02 0.574867 0.799E-02 0.013460 0.212E-03 6424.8598 24 -263.556373 0.123E-02 0.573941 0.770E-02 0.013447 0.204E-03 6599.1010 25 -263.556371 0.118E-02 0.574368 0.739E-02 0.013438 0.195E-03 6758.9332 26 -263.556382 0.113E-02 0.574323 0.710E-02 0.013443 0.188E-03 6771.5099 27 -263.556914 0.122E-02 0.577588 0.762E-02 0.013529 0.201E-03 7084.6517 28 -263.557058 0.118E-02 0.578944 0.747E-02 0.013541 0.194E-03 7370.6178 29 -263.557230 0.115E-02 0.579956 0.727E-02 0.013572 0.189E-03 7673.6464 30 -263.557280 0.111E-02 0.580283 0.703E-02 0.013580 0.183E-03 7944.4360 31 -263.557258 0.108E-02 0.580121 0.680E-02 0.013578 0.177E-03 7999.0791 32 -263.557131 0.105E-02 0.579142 0.666E-02 0.013560 0.172E-03 8267.4867 33 -263.557432 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0.013428 0.317E-04 32336.0410 903 -263.556129 0.194E-03 0.571486 0.126E-02 0.013428 0.317E-04 32341.7186 904 -263.556125 0.194E-03 0.571467 0.126E-02 0.013427 0.316E-04 32368.4545 905 -263.556120 0.194E-03 0.571428 0.126E-02 0.013427 0.316E-04 32402.2955 909 -263.556118 0.194E-03 0.571418 0.125E-02 0.013426 0.315E-04 32415.3992 910 -263.556127 0.194E-03 0.571465 0.125E-02 0.013428 0.315E-04 32417.8731 912 -263.556138 0.193E-03 0.571513 0.125E-02 0.013430 0.315E-04 32444.6080 916 -263.556141 0.193E-03 0.571537 0.125E-02 0.013431 0.315E-04 32469.9407 918 -263.556142 0.193E-03 0.571565 0.125E-02 0.013431 0.314E-04 32506.0606 919 -263.556137 0.193E-03 0.571539 0.125E-02 0.013430 0.314E-04 32512.7804 920 -263.556124 0.193E-03 0.571431 0.125E-02 0.013428 0.314E-04 32538.7212 921 -263.556128 0.193E-03 0.571445 0.125E-02 0.013429 0.314E-04 32546.9363 923 -263.556155 0.193E-03 0.571625 0.125E-02 0.013433 0.315E-04 32574.6068 925 -263.556170 0.194E-03 0.571725 0.126E-02 0.013435 0.316E-04 32589.2281 927 -263.556154 0.194E-03 0.571617 0.126E-02 0.013433 0.315E-04 32615.5072 929 -263.556146 0.194E-03 0.571584 0.125E-02 0.013431 0.315E-04 32637.2802 930 -263.556143 0.193E-03 0.571559 0.125E-02 0.013431 0.315E-04 32642.8193 931 -263.556149 0.193E-03 0.571602 0.125E-02 0.013432 0.314E-04 32665.4072 933 -263.556164 0.193E-03 0.571702 0.125E-02 0.013434 0.315E-04 32683.3762 935 -263.556162 0.193E-03 0.571702 0.125E-02 0.013434 0.314E-04 32722.5628 937 -263.556165 0.192E-03 0.571734 0.125E-02 0.013434 0.313E-04 32756.5991 938 -263.556170 0.192E-03 0.571750 0.125E-02 0.013435 0.313E-04 32762.1536 940 -263.556177 0.192E-03 0.571801 0.124E-02 0.013436 0.313E-04 32801.9127 943 -263.556171 0.191E-03 0.571767 0.124E-02 0.013435 0.312E-04 32824.0626 945 -263.556180 0.191E-03 0.571841 0.124E-02 0.013436 0.311E-04 32846.7428 946 -263.556180 0.191E-03 0.571849 0.124E-02 0.013435 0.311E-04 32854.0441 947 -263.556169 0.191E-03 0.571767 0.124E-02 0.013434 0.311E-04 32880.1705 948 -263.556164 0.191E-03 0.571740 0.124E-02 0.013433 0.311E-04 32901.2637 950 -263.556162 0.191E-03 0.571738 0.124E-02 0.013433 0.310E-04 32921.6935 951 -263.556159 0.191E-03 0.571719 0.123E-02 0.013432 0.310E-04 32935.4292 952 -263.556160 0.190E-03 0.571723 0.123E-02 0.013432 0.310E-04 32955.3906 954 -263.556155 0.190E-03 0.571676 0.123E-02 0.013432 0.309E-04 32977.2448 955 -263.556151 0.190E-03 0.571647 0.123E-02 0.013431 0.309E-04 32993.6235 956 -263.556149 0.190E-03 0.571641 0.123E-02 0.013431 0.308E-04 33009.5618 957 -263.556150 0.189E-03 0.571652 0.123E-02 0.013431 0.308E-04 33019.1981 958 -263.556152 0.189E-03 0.571671 0.123E-02 0.013431 0.308E-04 33024.1940 959 -263.556153 0.189E-03 0.571669 0.123E-02 0.013431 0.307E-04 33057.7942 961 -263.556162 0.189E-03 0.571756 0.123E-02 0.013432 0.308E-04 33072.7836 962 -263.556162 0.189E-03 0.571763 0.123E-02 0.013432 0.307E-04 33090.3559 964 -263.556153 0.189E-03 0.571701 0.123E-02 0.013431 0.307E-04 33096.5363 965 -263.556151 0.189E-03 0.571690 0.123E-02 0.013430 0.307E-04 33110.3304 966 -263.556152 0.189E-03 0.571694 0.122E-02 0.013431 0.306E-04 33125.0500 967 -263.556151 0.188E-03 0.571679 0.122E-02 0.013430 0.306E-04 33157.7187 968 -263.556157 0.188E-03 0.571713 0.122E-02 0.013431 0.306E-04 33163.4865 970 -263.556151 0.188E-03 0.571671 0.122E-02 0.013431 0.305E-04 33178.6035 971 -263.556146 0.188E-03 0.571646 0.122E-02 0.013430 0.305E-04 33195.0670 974 -263.556159 0.188E-03 0.571731 0.122E-02 0.013432 0.305E-04 33230.5693 975 -263.556163 0.187E-03 0.571764 0.122E-02 0.013432 0.304E-04 33236.7649 977 -263.556160 0.187E-03 0.571751 0.122E-02 0.013431 0.304E-04 33243.8450 978 -263.556170 0.187E-03 0.571809 0.122E-02 0.013433 0.304E-04 33253.8400 979 -263.556174 0.187E-03 0.571846 0.122E-02 0.013434 0.304E-04 33269.5015 980 -263.556173 0.187E-03 0.571841 0.121E-02 0.013433 0.304E-04 33280.4273 981 -263.556179 0.187E-03 0.571869 0.121E-02 0.013435 0.303E-04 33297.9977 984 -263.556200 0.186E-03 0.572008 0.121E-02 0.013438 0.303E-04 33332.3214 985 -263.556188 0.187E-03 0.571929 0.121E-02 0.013436 0.303E-04 33356.0984 986 -263.556185 0.186E-03 0.571904 0.121E-02 0.013436 0.302E-04 33366.5622 987 -263.556184 0.186E-03 0.571900 0.121E-02 0.013435 0.302E-04 33398.2529 988 -263.556181 0.186E-03 0.571886 0.121E-02 0.013435 0.302E-04 33402.9965 989 -263.556174 0.186E-03 0.571835 0.121E-02 0.013434 0.302E-04 33404.8597 991 -263.556162 0.186E-03 0.571775 0.121E-02 0.013432 0.302E-04 33423.4231 992 -263.556159 0.186E-03 0.571758 0.121E-02 0.013431 0.301E-04 33429.4762 994 -263.556155 0.185E-03 0.571740 0.120E-02 0.013430 0.301E-04 33439.8751 995 -263.556169 0.186E-03 0.571832 0.121E-02 0.013432 0.301E-04 33451.0412 996 -263.556162 0.186E-03 0.571786 0.121E-02 0.013431 0.301E-04 33471.2838 998 -263.556161 0.185E-03 0.571773 0.121E-02 0.013431 0.301E-04 33509.4776 1001 -263.556158 0.185E-03 0.571744 0.120E-02 0.013431 0.300E-04 33519.0986 1002 -263.556165 0.185E-03 0.571782 0.120E-02 0.013432 0.300E-04 33532.8268 1003 -263.556175 0.185E-03 0.571850 0.120E-02 0.013434 0.300E-04 33540.4760 1004 -263.556174 0.185E-03 0.571843 0.120E-02 0.013433 0.300E-04 33565.0533 1005 -263.556178 0.185E-03 0.571863 0.120E-02 0.013434 0.300E-04 33569.3940 1006 -263.556178 0.184E-03 0.571847 0.120E-02 0.013434 0.299E-04 33577.6099 1008 -263.556180 0.184E-03 0.571875 0.120E-02 0.013435 0.299E-04 33585.7347 1010 -263.556182 0.185E-03 0.571873 0.120E-02 0.013435 0.300E-04 33596.5517 1011 -263.556179 0.184E-03 0.571860 0.120E-02 0.013434 0.299E-04 33598.3895 1012 -263.556175 0.184E-03 0.571839 0.120E-02 0.013434 0.299E-04 33610.5891 1013 -263.556171 0.184E-03 0.571819 0.120E-02 0.013433 0.299E-04 33619.5420 1016 -263.556161 0.184E-03 0.571752 0.119E-02 0.013432 0.298E-04 33644.2178 1018 -263.556155 0.184E-03 0.571716 0.119E-02 0.013431 0.298E-04 33663.0734 1019 -263.556160 0.184E-03 0.571771 0.119E-02 0.013431 0.298E-04 33667.6570 1020 -263.556169 0.184E-03 0.571825 0.119E-02 0.013432 0.298E-04 33680.5224 1021 -263.556159 0.184E-03 0.571757 0.119E-02 0.013431 0.298E-04 33717.0201 1025 -263.556156 0.183E-03 0.571746 0.119E-02 0.013430 0.297E-04 33732.8173 1026 -263.556157 0.183E-03 0.571754 0.119E-02 0.013430 0.297E-04 33747.7016 1027 -263.556152 0.183E-03 0.571724 0.119E-02 0.013429 0.297E-04 33755.1761 1028 -263.556153 0.183E-03 0.571731 0.119E-02 0.013430 0.297E-04 33768.2059 1029 -263.556159 0.183E-03 0.571764 0.119E-02 0.013430 0.296E-04 33776.6701 1030 -263.556149 0.183E-03 0.571699 0.119E-02 0.013429 0.297E-04 33788.5696 1032 -263.556146 0.182E-03 0.571692 0.118E-02 0.013428 0.296E-04 33819.7238 1035 -263.556156 0.182E-03 0.571758 0.118E-02 0.013430 0.296E-04 33837.3079 1037 -263.556147 0.182E-03 0.571699 0.118E-02 0.013428 0.296E-04 33856.8364 1040 -263.556140 0.182E-03 0.571659 0.118E-02 0.013427 0.295E-04 33875.7242 1042 -263.556140 0.182E-03 0.571657 0.118E-02 0.013427 0.295E-04 33888.2583 1043 -263.556139 0.181E-03 0.571655 0.118E-02 0.013427 0.294E-04 33918.1369 1044 -263.556133 0.181E-03 0.571616 0.118E-02 0.013426 0.294E-04 33919.8240 1045 -263.556134 0.181E-03 0.571622 0.118E-02 0.013426 0.294E-04 33926.1744 1047 -263.556122 0.181E-03 0.571544 0.118E-02 0.013424 0.294E-04 33959.5797 1051 -263.556127 0.180E-03 0.571588 0.117E-02 0.013425 0.292E-04 33991.6966 1052 -263.556137 0.180E-03 0.571661 0.117E-02 0.013426 0.292E-04 34015.4110 1054 -263.556132 0.180E-03 0.571639 0.117E-02 0.013425 0.292E-04 34027.2576 1056 -263.556139 0.179E-03 0.571667 0.116E-02 0.013427 0.291E-04 34036.5172 1057 -263.556135 0.179E-03 0.571639 0.116E-02 0.013426 0.291E-04 34062.0322 1060 -263.556122 0.179E-03 0.571556 0.116E-02 0.013424 0.291E-04 34084.9577 1061 -263.556127 0.179E-03 0.571587 0.116E-02 0.013425 0.291E-04 34091.9413 1062 -263.556130 0.179E-03 0.571601 0.116E-02 0.013425 0.291E-04 34109.4186 1064 -263.556135 0.178E-03 0.571638 0.116E-02 0.013426 0.290E-04 34132.1513 1068 -263.556118 0.178E-03 0.571519 0.116E-02 0.013424 0.289E-04 34164.0368 1069 -263.556123 0.178E-03 0.571556 0.116E-02 0.013424 0.289E-04 34175.4318 1070 -263.556129 0.178E-03 0.571580 0.115E-02 0.013426 0.289E-04 34193.0186 1071 -263.556131 0.178E-03 0.571590 0.115E-02 0.013426 0.289E-04 34199.0187 1072 -263.556124 0.178E-03 0.571538 0.115E-02 0.013425 0.289E-04 34218.0423 1073 -263.556119 0.178E-03 0.571502 0.115E-02 0.013424 0.289E-04 34234.0395 1074 -263.556126 0.178E-03 0.571553 0.115E-02 0.013425 0.289E-04 34249.8437 1075 -263.556139 0.178E-03 0.571635 0.115E-02 0.013428 0.289E-04 34270.0681 1077 -263.556162 0.179E-03 0.571778 0.116E-02 0.013431 0.291E-04 34288.3562 1078 -263.556158 0.179E-03 0.571754 0.116E-02 0.013430 0.291E-04 34303.8359 1080 -263.556155 0.179E-03 0.571744 0.116E-02 0.013430 0.290E-04 34335.5693 1082 -263.556152 0.179E-03 0.571716 0.116E-02 0.013429 0.290E-04 34349.1055 1085 -263.556150 0.178E-03 0.571706 0.116E-02 0.013429 0.289E-04 34368.8280 1086 -263.556148 0.178E-03 0.571688 0.116E-02 0.013429 0.289E-04 34373.8864 1089 -263.556145 0.178E-03 0.571660 0.115E-02 0.013429 0.288E-04 34404.7718 1091 -263.556151 0.178E-03 0.571690 0.115E-02 0.013430 0.289E-04 34430.6623 1092 -263.556145 0.178E-03 0.571655 0.115E-02 0.013429 0.289E-04 34439.5857 1094 -263.556144 0.177E-03 0.571655 0.115E-02 0.013428 0.288E-04 34455.2804 1096 -263.556155 0.177E-03 0.571725 0.115E-02 0.013430 0.288E-04 34474.8835 1099 -263.556146 0.177E-03 0.571685 0.115E-02 0.013428 0.287E-04 34505.0483 1102 -263.556138 0.177E-03 0.571627 0.114E-02 0.013427 0.287E-04 34520.4195 1103 -263.556138 0.176E-03 0.571620 0.114E-02 0.013427 0.287E-04 34535.1494 1104 -263.556138 0.176E-03 0.571620 0.114E-02 0.013427 0.286E-04 34540.3118 1105 -263.556134 0.176E-03 0.571590 0.114E-02 0.013427 0.286E-04 34541.7715 1106 -263.556131 0.176E-03 0.571573 0.114E-02 0.013426 0.286E-04 34565.7436 1107 -263.556134 0.176E-03 0.571595 0.114E-02 0.013427 0.286E-04 34575.1095 1109 -263.556140 0.176E-03 0.571632 0.114E-02 0.013428 0.285E-04 34592.0926 1110 -263.556147 0.176E-03 0.571668 0.114E-02 0.013429 0.285E-04 34602.9614 1112 -263.556147 0.176E-03 0.571670 0.114E-02 0.013429 0.285E-04 34611.8201 1113 -263.556144 0.175E-03 0.571651 0.114E-02 0.013429 0.285E-04 34635.9960 1117 -263.556131 0.175E-03 0.571565 0.113E-02 0.013427 0.285E-04 34646.0590 1118 -263.556125 0.175E-03 0.571518 0.113E-02 0.013426 0.284E-04 34677.7608 1119 -263.556132 0.175E-03 0.571577 0.114E-02 0.013427 0.284E-04 34690.0541 1121 -263.556119 0.175E-03 0.571509 0.113E-02 0.013424 0.284E-04 34702.1190 1122 -263.556124 0.175E-03 0.571543 0.113E-02 0.013425 0.284E-04 34713.3523 1123 -263.556124 0.175E-03 0.571541 0.113E-02 0.013425 0.284E-04 34737.2499 1126 -263.556119 0.174E-03 0.571513 0.113E-02 0.013424 0.283E-04 34760.0569 1127 -263.556127 0.174E-03 0.571565 0.113E-02 0.013426 0.283E-04 34783.5777 1128 -263.556133 0.174E-03 0.571593 0.113E-02 0.013427 0.283E-04 34796.2836 1129 -263.556135 0.174E-03 0.571613 0.113E-02 0.013427 0.283E-04 34799.8218 1130 -263.556132 0.174E-03 0.571584 0.113E-02 0.013426 0.283E-04 34808.6757 1131 -263.556125 0.174E-03 0.571539 0.113E-02 0.013425 0.283E-04 34816.5377 1137 -263.556143 0.174E-03 0.571658 0.112E-02 0.013428 0.282E-04 34845.0367 1138 -263.556137 0.173E-03 0.571629 0.112E-02 0.013427 0.282E-04 34861.9161 1141 -263.556144 0.173E-03 0.571670 0.112E-02 0.013428 0.282E-04 34891.8554 1144 -263.556138 0.173E-03 0.571636 0.112E-02 0.013427 0.281E-04 34909.8839 1145 -263.556134 0.173E-03 0.571606 0.112E-02 0.013426 0.281E-04 34925.8485 1147 -263.556128 0.173E-03 0.571567 0.112E-02 0.013426 0.281E-04 34944.1158 1149 -263.556131 0.173E-03 0.571598 0.112E-02 0.013426 0.280E-04 34967.5307 1150 -263.556129 0.172E-03 0.571597 0.112E-02 0.013425 0.280E-04 34972.2599 1151 -263.556129 0.172E-03 0.571597 0.112E-02 0.013425 0.280E-04 34986.4003 1155 -263.556151 0.172E-03 0.571719 0.111E-02 0.013429 0.280E-04 35040.8094 1157 -263.556150 0.172E-03 0.571714 0.111E-02 0.013429 0.280E-04 35042.3788 1159 -263.556146 0.172E-03 0.571682 0.111E-02 0.013429 0.279E-04 35060.2934 1160 -263.556153 0.172E-03 0.571722 0.111E-02 0.013430 0.279E-04 35145.9746 1167 -263.556154 0.171E-03 0.571735 0.111E-02 0.013430 0.278E-04 35147.1267 1175 -263.556167 0.170E-03 0.571799 0.110E-02 0.013432 0.277E-04 35153.2349 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.343243946137364E-002 ------- .. >>>>> [ RES MEM : 32.415386 GB ] [ VIRT MEM : 46.255100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37010.447572 s ] [ CPU TIME: 4616447.015067 s ] <<<<< .. * Number of generators 41942963 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 32.415386 GB ] [ VIRT MEM : 46.255100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37012.336897 s ] [ CPU TIME: 4616448.902967 s ] <<<<< .. * Number of selectors 41942963 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9041607528885822 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.47019502 # PT2 -0.08597201 0.00017030 # rPT2 -0.08483250 0.00016804 # # E+PT2 -263.55616703 0.00017030 # E+rPT2 -263.55502752 0.00016804 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 6.988581024467872E-003 E = -263.470195018259 Variance = 0.571799019275918 +/- 1.102379626861169E-003 PT norm = 0.115898401461684 +/- 1.195354946014322E-004 PT2 = -8.597200719634412E-002 +/- 1.702971663252467E-004 rPT2 = -8.483249977870962E-002 +/- 1.680399794738734E-004 E+PT2 = -263.556167025455 +/- 1.702971663252467E-004 E+rPT2 = -263.555027518037 +/- 1.680399794738734E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 33.977898 GB ] [ VIRT MEM : 46.255100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37030.238642 s ] [ CPU TIME: 4618365.023461 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 208.270293273480 Ven = -1030.59981774386 Vee = 295.593923812125 Vecp = 0.000000000000000E+000 T = 263.265405639995 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 33.974152 GB ] [ VIRT MEM : 46.251328 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37115.832047 s ] [ CPU TIME: 4629320.529064 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 33.974155 GB ] [ VIRT MEM : 46.251328 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37115.848528 s ] [ CPU TIME: 4629322.615099 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 33.974155 GB ] [ VIRT MEM : 46.251328 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37115.896357 s ] [ CPU TIME: 4629328.668562 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 33.974155 GB ] [ VIRT MEM : 46.251328 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37116.192536 s ] [ CPU TIME: 4629366.292847 s ] <<<<< .. * Number of unique alpha determinants 2380508 * Number of unique beta determinants 2380588 .. >>>>> [ RES MEM : 45.793507 GB ] [ VIRT MEM : 64.052692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38892.231777 s ] [ CPU TIME: 4803970.253305 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886080 * Number of threads for diagonalization 128 * Memory(Gb) 129.9956929273903 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4701950183 0.006989 0.224E-02 1 -263.4828302983 0.006762 0.625E-04 2 -263.4829977173 0.006713 0.764E-05 3 -263.4830191347 0.006732 0.154E-05 4 -263.4830240467 0.006743 0.363E-06 5 -263.4830251873 0.006736 0.741E-07 6 -263.4830254299 0.006732 0.194E-07 7 -263.4830254922 0.006732 0.543E-08 8 -263.4830255087 0.006731 0.142E-08 9 -263.4830255131 0.006731 0.350E-09 10 -263.4830255142 0.006730 0.897E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 132.916573 GB ] [ VIRT MEM : 176.348930 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54145.224493 s ] [ CPU TIME: 6314553.332010 s ] <<<<< .. .. >>>>> [ RES MEM : 44.791519 GB ] [ VIRT MEM : 62.911411 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54153.565993 s ] [ CPU TIME: 6314561.632397 s ] <<<<< .. * Energy of state 1 -263.4830255141759 * S^2 of state 1 0.6730338178857431E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 44.784348 GB ] [ VIRT MEM : 62.911411 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54837.004904 s ] [ CPU TIME: 6318579.067787 s ] <<<<< .. * Number of generators 83885934 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 41.876774 GB ] [ VIRT MEM : 55.520813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54866.624909 s ] [ CPU TIME: 6319407.447339 s ] <<<<< .. * Number of selectors 83885934 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.4830255141759 .. >>>>> [ RES MEM : 54.548496 GB ] [ VIRT MEM : 68.989571 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54915.581604 s ] [ CPU TIME: 6323886.729810 s ] <<<<< .. * Number of generators 83885934 * Number of comb teeth 100 .. >>>>> [ RES MEM : 54.548496 GB ] [ VIRT MEM : 68.989571 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54917.570227 s ] [ CPU TIME: 6323888.718040 s ] <<<<< .. * Number of selectors 83885934 * pt2_n_tasks_max 870 * Number of tasks 85676952 * Number of fragmented tasks 35431 * Number of threads for PT2 128 * Memory (Gb) 67.16107030279935 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.555890 0.568E-02 0.494719 0.309E-01 0.011183 0.104E-02 3293.4360 4 -263.559212 0.527E-02 0.516111 0.313E-01 0.011719 0.910E-03 4075.4586 5 -263.561350 0.459E-02 0.531273 0.287E-01 0.012024 0.761E-03 4877.1415 6 -263.559349 0.425E-02 0.518428 0.267E-01 0.011702 0.701E-03 5610.0170 7 -263.559429 0.356E-02 0.518500 0.224E-01 0.011725 0.587E-03 6353.2071 8 -263.558614 0.318E-02 0.512941 0.201E-01 0.011608 0.520E-03 7125.3623 9 -263.560149 0.321E-02 0.525389 0.218E-01 0.011805 0.499E-03 7895.8090 10 -263.559734 0.289E-02 0.523267 0.196E-01 0.011727 0.452E-03 8059.6654 11 -263.559787 0.261E-02 0.523615 0.177E-01 0.011733 0.407E-03 8281.3100 12 -263.558819 0.257E-02 0.517821 0.171E-01 0.011567 0.408E-03 8876.9342 13 -263.558355 0.241E-02 0.515112 0.160E-01 0.011486 0.384E-03 9310.3509 14 -263.558018 0.225E-02 0.512648 0.150E-01 0.011437 0.358E-03 9929.8096 15 -263.558638 0.219E-02 0.517410 0.148E-01 0.011517 0.343E-03 10560.2537 17 -263.558426 0.193E-02 0.516531 0.130E-01 0.011471 0.302E-03 10847.2610 18 -263.558202 0.183E-02 0.513982 0.125E-01 0.011461 0.285E-03 11439.4970 19 -263.557778 0.178E-02 0.511676 0.120E-01 0.011384 0.280E-03 12123.1181 20 -263.557571 0.170E-02 0.510407 0.115E-01 0.011351 0.268E-03 12751.6166 21 -263.557695 0.162E-02 0.510875 0.109E-01 0.011379 0.256E-03 12822.6776 22 -263.557466 0.156E-02 0.509229 0.105E-01 0.011346 0.246E-03 13241.8801 23 -263.557228 0.151E-02 0.508045 0.101E-01 0.011302 0.239E-03 13549.2670 24 -263.557177 0.145E-02 0.507430 0.971E-02 0.011298 0.229E-03 13946.9046 25 -263.557826 0.153E-02 0.511046 0.100E-01 0.011412 0.248E-03 14253.9335 26 -263.557818 0.147E-02 0.511097 0.960E-02 0.011407 0.238E-03 14286.7898 27 -263.558240 0.148E-02 0.514119 0.973E-02 0.011467 0.237E-03 14901.6458 28 -263.558452 0.144E-02 0.515551 0.948E-02 0.011499 0.230E-03 15494.1745 29 -263.558641 0.140E-02 0.516605 0.921E-02 0.011533 0.225E-03 16063.8744 30 -263.558596 0.136E-02 0.516605 0.889E-02 0.011519 0.218E-03 16639.0198 31 -263.558547 0.131E-02 0.516406 0.859E-02 0.011509 0.211E-03 16785.9478 32 -263.558275 0.130E-02 0.514731 0.849E-02 0.011462 0.209E-03 17335.2869 33 -263.558396 0.126E-02 0.515383 0.825E-02 0.011483 0.204E-03 17594.0557 34 -263.558545 0.124E-02 0.516731 0.812E-02 0.011499 0.198E-03 18220.7060 35 -263.558473 0.120E-02 0.516722 0.788E-02 0.011478 0.194E-03 18386.6911 36 -263.558334 0.118E-02 0.515938 0.770E-02 0.011452 0.190E-03 18689.6916 37 -263.558391 0.115E-02 0.516461 0.751E-02 0.011458 0.185E-03 18853.4473 38 -263.558283 0.112E-02 0.515553 0.736E-02 0.011444 0.181E-03 19019.2965 39 -263.558307 0.109E-02 0.515452 0.717E-02 0.011455 0.176E-03 19201.0892 40 -263.558376 0.107E-02 0.515851 0.700E-02 0.011466 0.172E-03 19349.4971 41 -263.558209 0.105E-02 0.514844 0.690E-02 0.011438 0.170E-03 19843.8327 42 -263.558164 0.103E-02 0.514462 0.675E-02 0.011432 0.166E-03 20321.0603 43 -263.558073 0.101E-02 0.513754 0.662E-02 0.011421 0.162E-03 20842.5676 44 -263.558106 0.985E-03 0.513868 0.647E-02 0.011428 0.159E-03 20895.6790 45 -263.557871 0.991E-03 0.512239 0.654E-02 0.011393 0.159E-03 21128.4415 46 -263.557755 0.977E-03 0.511976 0.640E-02 0.011365 0.158E-03 21198.9074 47 -263.557588 0.970E-03 0.510945 0.634E-02 0.011338 0.157E-03 21687.0001 48 -263.557596 0.950E-03 0.511068 0.621E-02 0.011338 0.154E-03 21874.2317 49 -263.557360 0.960E-03 0.509533 0.627E-02 0.011300 0.156E-03 22045.4573 50 -263.557289 0.942E-03 0.508942 0.616E-02 0.011293 0.153E-03 22466.8158 51 -263.557521 0.953E-03 0.510432 0.622E-02 0.011330 0.154E-03 22574.3597 52 -263.557542 0.934E-03 0.510685 0.611E-02 0.011333 0.151E-03 22828.4611 53 -263.557390 0.929E-03 0.509648 0.608E-02 0.011309 0.150E-03 22883.9002 54 -263.557408 0.912E-03 0.509699 0.597E-02 0.011312 0.147E-03 23196.0156 55 -263.557287 0.904E-03 0.508630 0.596E-02 0.011300 0.145E-03 23392.0829 56 -263.557272 0.887E-03 0.508329 0.586E-02 0.011301 0.143E-03 23458.0625 58 -263.557075 0.869E-03 0.506902 0.575E-02 0.011273 0.140E-03 23814.9520 59 -263.557102 0.855E-03 0.507116 0.565E-02 0.011276 0.137E-03 23843.9928 60 -263.557164 0.843E-03 0.507399 0.557E-02 0.011288 0.135E-03 24047.6042 61 -263.557140 0.828E-03 0.507259 0.547E-02 0.011285 0.133E-03 24090.9696 62 -263.557050 0.820E-03 0.506684 0.541E-02 0.011271 0.132E-03 24281.8644 63 -263.557109 0.809E-03 0.507097 0.534E-02 0.011279 0.130E-03 24619.8943 64 -263.557190 0.800E-03 0.507573 0.528E-02 0.011294 0.129E-03 24657.5440 65 -263.556990 0.813E-03 0.506301 0.535E-02 0.011262 0.131E-03 24776.2460 67 -263.557082 0.802E-03 0.506842 0.529E-02 0.011277 0.129E-03 24956.0858 68 -263.557288 0.816E-03 0.508165 0.538E-02 0.011310 0.131E-03 25148.5143 69 -263.557536 0.842E-03 0.509831 0.556E-02 0.011348 0.135E-03 25399.1119 70 -263.557445 0.835E-03 0.509130 0.552E-02 0.011337 0.133E-03 25454.2674 71 -263.557483 0.824E-03 0.509394 0.545E-02 0.011342 0.131E-03 25840.8980 72 -263.557738 0.852E-03 0.511094 0.564E-02 0.011381 0.135E-03 25845.9960 73 -263.557693 0.841E-03 0.510785 0.557E-02 0.011374 0.134E-03 25898.7697 74 -263.557618 0.833E-03 0.510231 0.552E-02 0.011364 0.132E-03 26333.4999 75 -263.557635 0.822E-03 0.510287 0.544E-02 0.011366 0.130E-03 26429.0397 76 -263.557623 0.811E-03 0.510216 0.537E-02 0.011365 0.129E-03 26523.3911 77 -263.557623 0.801E-03 0.510399 0.531E-02 0.011361 0.127E-03 26833.5783 78 -263.557606 0.791E-03 0.510277 0.524E-02 0.011359 0.126E-03 26988.6119 79 -263.557630 0.781E-03 0.510496 0.518E-02 0.011362 0.124E-03 27034.3536 80 -263.557562 0.774E-03 0.510039 0.513E-02 0.011351 0.123E-03 27387.8869 81 -263.557587 0.765E-03 0.510227 0.507E-02 0.011355 0.121E-03 27439.0813 82 -263.557586 0.756E-03 0.510088 0.501E-02 0.011357 0.120E-03 27670.4095 84 -263.557684 0.744E-03 0.510630 0.492E-02 0.011373 0.119E-03 27870.8337 85 -263.557917 0.772E-03 0.512043 0.506E-02 0.011413 0.124E-03 27937.7391 86 -263.557938 0.763E-03 0.512079 0.500E-02 0.011418 0.122E-03 28216.5096 87 -263.557926 0.754E-03 0.511899 0.495E-02 0.011418 0.121E-03 28414.9823 88 -263.558001 0.750E-03 0.512520 0.493E-02 0.011428 0.120E-03 28468.2764 89 -263.558050 0.743E-03 0.512797 0.488E-02 0.011436 0.119E-03 28607.1587 90 -263.558100 0.736E-03 0.513141 0.484E-02 0.011444 0.118E-03 28617.2143 91 -263.558044 0.730E-03 0.512836 0.480E-02 0.011435 0.117E-03 29057.0481 92 -263.557991 0.724E-03 0.512514 0.476E-02 0.011426 0.116E-03 29147.5327 93 -263.557975 0.717E-03 0.512528 0.471E-02 0.011421 0.115E-03 29292.0714 94 -263.557920 0.711E-03 0.512156 0.467E-02 0.011412 0.114E-03 29352.5019 95 -263.557886 0.704E-03 0.512016 0.462E-02 0.011405 0.113E-03 29400.7873 96 -263.557981 0.703E-03 0.512517 0.460E-02 0.011423 0.113E-03 29586.9746 97 -263.558087 0.704E-03 0.513108 0.459E-02 0.011442 0.114E-03 29764.8389 98 -263.558140 0.699E-03 0.513479 0.456E-02 0.011450 0.113E-03 29880.6532 99 -263.558152 0.692E-03 0.513545 0.452E-02 0.011451 0.112E-03 29923.0744 100 -263.558033 0.695E-03 0.512756 0.454E-02 0.011432 0.112E-03 29990.6352 101 -263.558080 0.690E-03 0.513018 0.450E-02 0.011441 0.111E-03 30124.2870 102 -263.558121 0.684E-03 0.513309 0.447E-02 0.011446 0.110E-03 30143.2112 103 -263.558134 0.678E-03 0.513427 0.442E-02 0.011448 0.109E-03 30428.5137